Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-121152.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= 121154. 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=acetone) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=19,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=19,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01043 SCF Done: E(RM062X) = -1794.88176588 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97277 -25.28184 -25.27015 -19.64732 -14.85479 Alpha occ. eigenvalues -- -14.79162 -14.78443 -14.77467 -14.75705 -10.64748 Alpha occ. eigenvalues -- -10.64330 -10.63713 -10.63598 -10.61920 -10.60538 Alpha occ. eigenvalues -- -10.60226 -10.60206 -10.60152 -10.59674 -10.59478 Alpha occ. eigenvalues -- -10.58750 -10.58254 -10.58110 -10.57995 -10.57939 Alpha occ. eigenvalues -- -10.57364 -10.57250 -10.57083 -10.56970 -10.56813 Alpha occ. eigenvalues -- -10.54542 -8.31900 -6.23869 -6.23644 -6.23463 Alpha occ. eigenvalues -- -1.37731 -1.37139 -1.20441 -1.16590 -1.09640 Alpha occ. eigenvalues -- -1.02598 -1.01738 -0.98845 -0.98750 -0.95226 Alpha occ. eigenvalues -- -0.92993 -0.91027 -0.90152 -0.87711 -0.86590 Alpha occ. eigenvalues -- -0.85886 -0.83931 -0.82614 -0.76809 -0.74840 Alpha occ. eigenvalues -- -0.73227 -0.72539 -0.71497 -0.71269 -0.69412 Alpha occ. eigenvalues -- -0.68128 -0.67359 -0.64322 -0.64054 -0.62849 Alpha occ. eigenvalues -- -0.62160 -0.61854 -0.60284 -0.59653 -0.58284 Alpha occ. eigenvalues -- -0.57659 -0.56840 -0.56400 -0.55287 -0.54339 Alpha occ. eigenvalues -- -0.53651 -0.53366 -0.52957 -0.52305 -0.51656 Alpha occ. eigenvalues -- -0.50846 -0.50619 -0.50386 -0.49517 -0.49254 Alpha occ. eigenvalues -- -0.48571 -0.47837 -0.47365 -0.47010 -0.46453 Alpha occ. eigenvalues -- -0.45291 -0.45060 -0.44455 -0.43848 -0.43320 Alpha occ. eigenvalues -- -0.42983 -0.42435 -0.42184 -0.41211 -0.40877 Alpha occ. eigenvalues -- -0.40655 -0.40269 -0.37416 -0.35790 -0.35649 Alpha occ. eigenvalues -- -0.35393 -0.34989 -0.34433 -0.32747 -0.32274 Alpha occ. eigenvalues -- -0.31982 -0.29985 -0.28357 Alpha virt. eigenvalues -- -0.03454 0.00051 0.00931 0.01745 0.02964 Alpha virt. eigenvalues -- 0.04784 0.05033 0.07503 0.07742 0.09793 Alpha virt. eigenvalues -- 0.11812 0.12652 0.13569 0.14253 0.14683 Alpha virt. eigenvalues -- 0.15649 0.16457 0.16954 0.17339 0.17875 Alpha virt. eigenvalues -- 0.18892 0.19079 0.19680 0.19966 0.20709 Alpha virt. eigenvalues -- 0.21012 0.21219 0.21804 0.22059 0.22330 Alpha virt. eigenvalues -- 0.22650 0.23247 0.23878 0.24450 0.25244 Alpha virt. eigenvalues -- 0.26240 0.26679 0.27006 0.27871 0.28565 Alpha virt. eigenvalues -- 0.28733 0.29715 0.30477 0.30929 0.32303 Alpha virt. eigenvalues -- 0.32675 0.33535 0.34062 0.34376 0.35857 Alpha virt. eigenvalues -- 0.36562 0.36816 0.38040 0.38891 0.40252 Alpha virt. eigenvalues -- 0.40747 0.42675 0.43123 0.43915 0.44573 Alpha virt. eigenvalues -- 0.47762 0.47969 0.48830 0.50471 0.51936 Alpha virt. eigenvalues -- 0.52975 0.53522 0.54024 0.54562 0.55415 Alpha virt. eigenvalues -- 0.55965 0.56858 0.57170 0.57285 0.57897 Alpha virt. eigenvalues -- 0.58316 0.59025 0.59176 0.60141 0.60715 Alpha virt. eigenvalues -- 0.60947 0.61649 0.61920 0.62362 0.62593 Alpha virt. eigenvalues -- 0.62795 0.63173 0.63293 0.63943 0.64225 Alpha virt. eigenvalues -- 0.64651 0.64974 0.65376 0.66274 0.66927 Alpha virt. eigenvalues -- 0.67888 0.68262 0.69492 0.69780 0.69976 Alpha virt. eigenvalues -- 0.70270 0.71079 0.71509 0.72573 0.73445 Alpha virt. eigenvalues -- 0.74351 0.74629 0.75044 0.76170 0.77216 Alpha virt. eigenvalues -- 0.77320 0.78133 0.78588 0.79920 0.81061 Alpha virt. eigenvalues -- 0.81359 0.81947 0.82544 0.82919 0.83336 Alpha virt. eigenvalues -- 0.83705 0.84058 0.84497 0.85119 0.85813 Alpha virt. eigenvalues -- 0.86582 0.86885 0.87104 0.87555 0.88401 Alpha virt. eigenvalues -- 0.88868 0.89088 0.89354 0.89961 0.90692 Alpha virt. eigenvalues -- 0.91306 0.91765 0.92280 0.92742 0.92801 Alpha virt. eigenvalues -- 0.93463 0.94122 0.94662 0.95366 0.96017 Alpha virt. eigenvalues -- 0.96776 0.97008 0.97938 0.98513 0.98768 Alpha virt. eigenvalues -- 0.99576 1.00460 1.00684 1.02202 1.03356 Alpha virt. eigenvalues -- 1.03961 1.04996 1.05745 1.05995 1.06505 Alpha virt. eigenvalues -- 1.07841 1.09608 1.10580 1.12295 1.13850 Alpha virt. eigenvalues -- 1.14664 1.15026 1.15271 1.16380 1.17380 Alpha virt. eigenvalues -- 1.17841 1.19585 1.20073 1.21372 1.21568 Alpha virt. eigenvalues -- 1.23125 1.23827 1.24964 1.25430 1.27091 Alpha virt. eigenvalues -- 1.28188 1.29067 1.29324 1.30751 1.31178 Alpha virt. eigenvalues -- 1.32129 1.33085 1.34360 1.35344 1.36529 Alpha virt. eigenvalues -- 1.37474 1.38034 1.39020 1.40023 1.40870 Alpha virt. eigenvalues -- 1.41567 1.41788 1.42526 1.43237 1.43569 Alpha virt. eigenvalues -- 1.43728 1.44131 1.44861 1.45187 1.46840 Alpha virt. eigenvalues -- 1.47344 1.47737 1.48840 1.50028 1.51229 Alpha virt. eigenvalues -- 1.51436 1.52574 1.54231 1.54801 1.55084 Alpha virt. eigenvalues -- 1.55891 1.56408 1.56885 1.58287 1.59269 Alpha virt. eigenvalues -- 1.59569 1.61679 1.63489 1.63795 1.66089 Alpha virt. eigenvalues -- 1.68263 1.70353 1.71160 1.71852 1.73287 Alpha virt. eigenvalues -- 1.73855 1.77321 1.79533 1.79735 1.80038 Alpha virt. eigenvalues -- 1.80589 1.81703 1.82040 1.83440 1.84233 Alpha virt. eigenvalues -- 1.84456 1.85075 1.86226 1.87231 1.87756 Alpha virt. eigenvalues -- 1.87951 1.89027 1.89526 1.90240 1.90481 Alpha virt. eigenvalues -- 1.91456 1.91815 1.92905 1.94389 1.95204 Alpha virt. eigenvalues -- 1.96394 1.96495 1.97043 1.97784 1.97909 Alpha virt. eigenvalues -- 1.98352 1.98690 1.99525 1.99872 2.00541 Alpha virt. eigenvalues -- 2.00909 2.00934 2.01816 2.02455 2.02980 Alpha virt. eigenvalues -- 2.04753 2.05374 2.05611 2.07014 2.08865 Alpha virt. eigenvalues -- 2.09340 2.09963 2.10704 2.11137 2.11700 Alpha virt. eigenvalues -- 2.13120 2.13787 2.14042 2.15051 2.15450 Alpha virt. eigenvalues -- 2.15783 2.17434 2.18494 2.19228 2.20160 Alpha virt. eigenvalues -- 2.20423 2.21733 2.24127 2.25685 2.26188 Alpha virt. eigenvalues -- 2.26399 2.27342 2.28287 2.29736 2.30281 Alpha virt. eigenvalues -- 2.30827 2.31392 2.31710 2.32507 2.33362 Alpha virt. eigenvalues -- 2.33959 2.35371 2.35581 2.36363 2.36711 Alpha virt. eigenvalues -- 2.37745 2.38254 2.38891 2.39700 2.40422 Alpha virt. eigenvalues -- 2.41943 2.42240 2.43097 2.43518 2.44148 Alpha virt. eigenvalues -- 2.44871 2.46035 2.46959 2.47083 2.48407 Alpha virt. eigenvalues -- 2.49950 2.51007 2.51698 2.51870 2.52583 Alpha virt. eigenvalues -- 2.53189 2.54053 2.54722 2.55354 2.56316 Alpha virt. eigenvalues -- 2.57757 2.58961 2.60047 2.60346 2.60684 Alpha virt. eigenvalues -- 2.61338 2.61894 2.64019 2.64834 2.65195 Alpha virt. eigenvalues -- 2.66161 2.66617 2.67223 2.67552 2.67695 Alpha virt. eigenvalues -- 2.68249 2.70670 2.71022 2.71613 2.72114 Alpha virt. eigenvalues -- 2.73902 2.75021 2.76416 2.77421 2.77869 Alpha virt. eigenvalues -- 2.79046 2.79267 2.81665 2.82976 2.84615 Alpha virt. eigenvalues -- 2.85219 2.85647 2.86363 2.87559 2.89100 Alpha virt. eigenvalues -- 2.90449 2.92216 2.92677 2.94055 2.95917 Alpha virt. eigenvalues -- 2.97384 2.98052 3.02928 3.04337 3.05392 Alpha virt. eigenvalues -- 3.07039 3.07963 3.09296 3.11621 3.14162 Alpha virt. eigenvalues -- 3.16907 3.17503 3.18661 3.19554 3.21345 Alpha virt. eigenvalues -- 3.22186 3.23833 3.26176 3.28601 3.31892 Alpha virt. eigenvalues -- 3.35155 3.36065 3.37469 3.38802 3.44723 Alpha virt. eigenvalues -- 3.45557 3.46754 3.47538 3.48960 3.50557 Alpha virt. eigenvalues -- 3.50713 3.56992 3.58191 3.78033 3.79114 Alpha virt. eigenvalues -- 3.82631 4.00218 4.04899 4.06662 4.07542 Alpha virt. eigenvalues -- 4.11113 4.12935 4.14263 4.16586 4.17061 Alpha virt. eigenvalues -- 4.19710 4.23992 4.26834 4.28081 4.32057 Alpha virt. eigenvalues -- 4.35030 4.39810 4.41676 4.43507 4.45141 Alpha virt. eigenvalues -- 4.46731 4.48494 4.54563 4.64527 4.65248 Alpha virt. eigenvalues -- 4.69844 4.76546 4.87937 4.91489 5.33524 Alpha virt. eigenvalues -- 5.77717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.270882 -0.000077 0.000000 -0.000311 -0.000010 -0.000003 2 F -0.000077 9.110512 0.000000 0.000019 -0.000033 -0.000001 3 F 0.000000 0.000000 9.102155 0.000000 -0.000000 -0.000000 4 O -0.000311 0.000019 0.000000 8.262283 -0.004111 0.002484 5 N -0.000010 -0.000033 -0.000000 -0.004111 6.772457 0.286603 6 N -0.000003 -0.000001 -0.000000 0.002484 0.286603 6.791885 7 N -0.000000 -0.000000 0.000000 -0.000086 -0.084526 -0.071918 8 N -0.087039 -0.000000 0.000000 -0.013776 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 0.000459 -0.127498 0.483727 11 C 0.000000 0.000019 -0.000002 0.001025 0.381806 -0.110419 12 C 0.001429 -0.006930 0.000000 -0.060102 0.238990 -0.053911 13 C 0.001432 0.003276 -0.000031 0.232787 -0.057175 -0.002772 14 C -0.057392 -0.008477 0.000000 -0.054159 0.004275 -0.000009 15 C 0.000204 -0.000058 -0.000000 -0.006266 -0.000105 0.000000 16 C 0.332966 0.000275 -0.000000 -0.008161 0.000081 -0.000041 17 C 0.319840 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080203 0.000000 0.000000 0.000430 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003905 -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 -0.064178 0.003431 -0.055029 -0.005808 0.000023 27 C 0.000004 0.002699 -0.040289 -0.009341 0.000694 0.000023 28 C 0.000000 -0.000024 0.285121 0.000659 0.000003 0.000002 29 C 0.000000 0.002763 -0.044764 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043866 0.003201 -0.000058 0.000002 0.000001 31 C -0.000029 0.279434 0.000139 0.002889 -0.001211 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005310 -0.047331 33 H -0.000000 -0.000143 -0.000001 0.000036 -0.044096 0.002909 34 H 0.000730 0.000002 -0.000000 0.289540 -0.001008 0.003833 35 H -0.001852 0.014732 -0.000000 0.003359 0.000008 -0.000001 36 H -0.027922 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 0.000091 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000974 0.012541 -0.000072 0.000017 42 H -0.000000 -0.000018 -0.001140 0.000000 0.000000 0.000000 43 H 0.000000 -0.000217 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000120 0.013112 -0.000000 0.003197 -0.032665 0.002852 45 H -0.000970 0.000130 -0.000000 -0.002312 -0.035563 0.004725 46 H 0.000176 -0.000006 0.000000 0.011194 -0.000002 -0.000000 47 H 0.002639 -0.000001 0.000000 0.000198 0.000001 -0.000000 48 H -0.000239 0.000039 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087039 -0.000000 -0.000000 0.000000 0.001429 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006930 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000086 -0.013776 -0.000000 0.000459 0.001025 -0.060102 5 N -0.084526 0.000000 0.000000 -0.127498 0.381806 0.238990 6 N -0.071918 -0.000056 -0.000000 0.483727 -0.110419 -0.053911 7 N 6.772115 0.000000 0.000000 0.457562 0.517245 0.005747 8 N 0.000000 6.971041 -0.000000 0.000000 -0.000004 -0.006389 9 N 0.000000 -0.000000 6.715572 -0.000000 -0.000000 0.000000 10 C 0.457562 0.000000 -0.000000 4.701466 -0.126845 0.008503 11 C 0.517245 -0.000004 -0.000000 -0.126845 4.691380 -0.036660 12 C 0.005747 -0.006389 0.000000 0.008503 -0.036660 5.046573 13 C 0.000051 -0.002451 -0.000000 0.000293 -0.005078 0.342519 14 C -0.000001 -0.064128 0.000000 0.000006 0.000160 -0.070923 15 C 0.000000 -0.004734 -0.000000 -0.000000 -0.000001 0.005178 16 C -0.000000 0.419412 0.000000 0.000001 -0.000010 -0.008054 17 C 0.000000 -0.111543 -0.000000 0.000000 0.000000 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H 0.000005 0.000772 0.000127 0.004641 -0.003226 -0.003220 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 -0.004425 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508903 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.517561 -0.018001 -0.000010 -0.000001 -0.000006 45 H -0.000000 -0.018001 0.519368 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000010 -0.000009 0.549225 -0.026120 -0.025255 47 H -0.000000 -0.000001 -0.000002 -0.026120 0.551716 -0.024999 48 H -0.000001 -0.000006 -0.000002 -0.025255 -0.024999 0.552018 Mulliken charges: 1 1 S 0.321615 2 F -0.302968 3 F -0.306830 4 O -0.609451 5 N -0.296366 6 N -0.292600 7 N -0.526766 8 N -0.525153 9 N -0.516832 10 C 0.190912 11 C 0.280118 12 C -0.098052 13 C 0.264376 14 C -0.146638 15 C -0.341996 16 C 0.059680 17 C -0.383133 18 C 0.248956 19 C 0.261696 20 C 0.068458 21 C -0.152606 22 C -0.111526 23 C 0.041774 24 C -0.108282 25 C -0.143426 26 C -0.039322 27 C -0.175988 28 C 0.346028 29 C -0.178025 30 C -0.169304 31 C 0.307937 32 H 0.162770 33 H 0.183314 34 H 0.359795 35 H 0.155596 36 H 0.205745 37 H 0.158670 38 H 0.173646 39 H 0.172877 40 H 0.164127 41 H 0.177043 42 H 0.171232 43 H 0.173945 44 H 0.177483 45 H 0.172684 46 H 0.143691 47 H 0.140982 48 H 0.140114 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.321615 2 F -0.302968 3 F -0.306830 4 O -0.249656 5 N -0.296366 6 N -0.292600 7 N -0.526766 8 N -0.525153 9 N -0.516832 10 C 0.353682 11 C 0.463433 12 C 0.252115 13 C 0.264376 14 C 0.008957 15 C 0.082792 16 C 0.059680 17 C -0.177388 18 C 0.248956 19 C 0.261696 20 C 0.068458 21 C 0.006065 22 C 0.062120 23 C 0.041774 24 C 0.064594 25 C 0.020701 26 C -0.039322 27 C 0.001055 28 C 0.346028 29 C -0.006792 30 C 0.004640 31 C 0.307937 Electronic spatial extent (au): = 99874.3847 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7536 Y= 0.9401 Z= -3.0276 Tot= 11.2112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6290 YY= -187.4461 ZZ= -230.3496 XY= -88.9276 XZ= -80.9304 YZ= -6.1686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8459 YY= 18.0288 ZZ= -24.8747 XY= -88.9276 XZ= -80.9304 YZ= -6.1686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.1348 YYY= -4937.6876 ZZZ= -3867.1585 XYY= -928.8498 XXY= -1664.5099 XXZ= -1188.8385 XZZ= -917.3091 YZZ= -1552.5908 YYZ= -1176.0443 XYZ= -506.4341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4040.5530 YYYY= -90721.3711 ZZZZ= -58513.1517 XXXY= -2122.4482 XXXZ= -2671.5484 YYYX= -10928.1619 YYYZ= -26542.5401 ZZZX= -11625.3451 ZZZY= -23807.3906 XXYY= -16004.6460 XXZZ= -10642.3737 YYZZ= -21503.7914 XXYZ= -8329.4769 YYXZ= -4507.3995 ZZXY= -4987.7401 N-N= 3.128135557314D+03 E-N=-1.045635857168D+04 KE= 1.782471147156D+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 0.000999840 -0.000525477 0.000507079 2 9 0.001414969 -0.000441227 -0.000662996 3 9 0.003114844 -0.000815183 -0.001701860 4 8 0.003393095 0.000057507 0.000767525 5 7 0.001504680 0.002023123 -0.002115790 6 7 0.000616548 0.001509356 -0.001289670 7 7 0.002936724 0.000000626 0.001202529 8 7 0.002172027 0.000014103 -0.000514119 9 7 0.001092867 -0.000564798 0.000940868 10 6 0.002865608 0.000053640 0.001661250 11 6 -0.005659191 -0.002638881 -0.000064512 12 6 -0.002962014 -0.001005089 -0.000066555 13 6 -0.002190495 0.000628316 -0.000901736 14 6 -0.000039071 0.000449253 0.000140989 15 6 0.000169986 0.000225685 -0.000157866 16 6 -0.001927849 0.000493850 0.000297639 17 6 -0.000190243 -0.000040700 -0.000108829 18 6 -0.000397249 0.000317478 -0.000203313 19 6 -0.001515555 0.000845733 -0.001468820 20 6 -0.000363077 0.000037064 -0.000332653 21 6 -0.000906856 0.000593783 0.000876115 22 6 -0.000104039 -0.000114977 0.001575494 23 6 -0.000437448 0.000243860 -0.000341270 24 6 0.001725686 -0.000629872 -0.000695882 25 6 0.000504424 -0.000088521 -0.000366834 26 6 -0.000206327 0.000194526 0.000549497 27 6 0.000650044 0.000212006 -0.000420890 28 6 -0.003701904 0.000863729 0.002279528 29 6 0.000501927 -0.000103449 -0.000364877 30 6 -0.000213203 0.000066020 -0.000047259 31 6 -0.001005755 0.000303135 0.000479085 32 1 0.000407393 0.000017727 0.000247184 33 1 -0.000313314 0.000033805 0.000349027 34 1 -0.001517232 -0.001433936 0.000560483 35 1 0.000346134 -0.000362247 0.000142893 36 1 -0.000462871 0.000189126 0.000124762 37 1 0.000202680 -0.000357542 0.000197692 38 1 -0.000561276 0.000228563 -0.000122224 39 1 -0.000113831 0.000031933 -0.000486426 40 1 0.000401610 -0.000294676 0.000103492 41 1 -0.000057191 -0.000214721 -0.000495832 42 1 -0.000395574 0.000171870 -0.000066709 43 1 0.000219175 0.000021484 -0.000234408 44 1 0.000510985 -0.000248906 0.000519726 45 1 -0.000459988 0.000181725 -0.000294504 46 1 -0.000030349 -0.000417826 0.000061085 47 1 0.000202042 0.000335065 0.000018780 48 1 -0.000221386 -0.000046058 -0.000076888 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659191 RMS 0.001112537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004800363 RMS 0.000699729 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=-7.54191991D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05438524 RMS(Int)= 0.00065943 Iteration 2 RMS(Cart)= 0.00109911 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00056 0.00000 -0.00180 -0.00180 3.28257 R2 3.24715 -0.00077 0.00000 -0.00243 -0.00243 3.24471 R3 2.56137 -0.00160 0.00000 -0.00297 -0.00297 2.55840 R4 2.53040 0.00362 0.00000 0.00630 0.00630 2.53670 R5 2.64808 0.00251 0.00000 0.00552 0.00552 2.65360 R6 1.83620 0.00112 0.00000 0.00211 0.00211 1.83830 R7 2.54677 0.00169 0.00000 0.00271 0.00271 2.54948 R8 2.54838 -0.00290 0.00000 -0.00545 -0.00545 2.54293 R9 2.73072 0.00256 0.00000 0.00656 0.00656 2.73729 R10 2.49255 0.00032 0.00000 0.00055 0.00055 2.49310 R11 2.56889 0.00019 0.00000 0.00070 0.00071 2.56960 R12 2.48717 0.00480 0.00000 0.00779 0.00778 2.49495 R13 2.45624 0.00092 0.00000 0.00143 0.00143 2.45767 R14 2.60958 0.00045 0.00000 0.00101 0.00101 2.61060 R15 2.18690 0.00155 0.00000 0.00119 0.00119 2.18809 R16 2.04124 0.00048 0.00000 0.00133 0.00133 2.04257 R17 2.04424 -0.00006 0.00000 -0.00016 -0.00016 2.04408 R18 2.93031 0.00001 0.00000 0.00003 0.00003 2.93034 R19 2.06368 -0.00066 0.00000 -0.00191 -0.00191 2.06177 R20 2.06341 -0.00029 0.00000 -0.00083 -0.00083 2.06258 R21 2.94875 -0.00074 0.00000 -0.00276 -0.00276 2.94599 R22 2.88004 0.00075 0.00000 0.00250 0.00250 2.88253 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89985 R24 2.84662 -0.00013 0.00000 -0.00040 -0.00040 2.84622 R25 2.06687 -0.00051 0.00000 -0.00148 -0.00148 2.06539 R26 2.06269 0.00020 0.00000 0.00059 0.00059 2.06328 R27 2.06442 -0.00035 0.00000 -0.00101 -0.00101 2.06342 R28 2.06431 0.00006 0.00000 0.00016 0.00016 2.06448 R29 2.58263 0.00033 0.00000 0.00062 0.00062 2.58325 R30 2.04001 0.00031 0.00000 0.00085 0.00085 2.04085 R31 2.78595 -0.00010 0.00000 -0.00030 -0.00030 2.78565 R32 2.71915 -0.00073 0.00000 -0.00183 -0.00183 2.71733 R33 2.64534 0.00116 0.00000 0.00254 0.00254 2.64788 R34 2.64421 0.00133 0.00000 0.00290 0.00290 2.64711 R35 2.61858 -0.00008 0.00000 -0.00015 -0.00015 2.61843 R36 2.05058 -0.00024 0.00000 -0.00067 -0.00067 2.04992 R37 2.64404 0.00107 0.00000 0.00235 0.00235 2.64640 R38 2.04880 -0.00003 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00086 0.00000 0.00187 0.00187 2.64423 R40 2.62084 -0.00026 0.00000 -0.00055 -0.00055 2.62029 R41 2.04888 0.00006 0.00000 0.00016 0.00016 2.04905 R42 2.04824 -0.00004 0.00000 -0.00011 -0.00011 2.04813 R43 2.63417 0.00067 0.00000 0.00145 0.00145 2.63561 R44 2.63547 0.00009 0.00000 0.00023 0.00023 2.63571 R45 2.62089 -0.00019 0.00000 -0.00041 -0.00041 2.62049 R46 2.04543 -0.00011 0.00000 -0.00030 -0.00030 2.04513 R47 2.61927 -0.00009 0.00000 -0.00023 -0.00023 2.61903 R48 2.62887 -0.00017 0.00000 -0.00038 -0.00038 2.62849 R49 2.04710 0.00008 0.00000 0.00023 0.00023 2.04733 R50 2.61612 0.00036 0.00000 0.00076 0.00076 2.61688 R51 2.04792 -0.00007 0.00000 -0.00020 -0.00020 2.04772 A1 1.56061 0.00033 0.00000 0.00083 0.00084 1.56144 A2 1.87819 -0.00139 0.00000 -0.00865 -0.00865 1.86954 A3 1.91363 -0.00044 0.00000 -0.00253 -0.00254 1.91110 A4 2.10013 0.00171 0.00000 0.00734 0.00734 2.10747 A5 2.26594 -0.00126 0.00000 -0.00454 -0.00454 2.26140 A6 1.78702 0.00232 0.00000 0.00859 0.00859 1.79561 A7 1.78578 0.00098 0.00000 0.00581 0.00581 1.79159 A8 1.95630 -0.00099 0.00000 -0.00345 -0.00344 1.95286 A9 2.01069 -0.00240 0.00000 -0.00993 -0.00993 2.00076 A10 2.12276 0.00118 0.00000 0.00486 0.00485 2.12761 A11 2.14972 0.00122 0.00000 0.00508 0.00508 2.15480 A12 1.92757 -0.00046 0.00000 -0.00188 -0.00189 1.92569 A13 2.14218 -0.00009 0.00000 -0.00104 -0.00104 2.14114 A14 2.21343 0.00055 0.00000 0.00290 0.00290 2.21634 A15 1.94354 -0.00072 0.00000 -0.00278 -0.00278 1.94076 A16 1.91151 -0.00022 0.00000 -0.00422 -0.00422 1.90729 A17 1.85349 0.00070 0.00000 0.00692 0.00692 1.86041 A18 1.92741 0.00058 0.00000 0.00235 0.00234 1.92975 A19 1.92005 -0.00001 0.00000 0.00099 0.00099 1.92104 A20 1.90620 -0.00034 0.00000 -0.00320 -0.00320 1.90300 A21 1.91853 0.00003 0.00000 -0.00296 -0.00301 1.91553 A22 1.92935 -0.00050 0.00000 -0.00600 -0.00604 1.92331 A23 1.86258 0.00043 0.00000 0.00731 0.00733 1.86990 A24 1.92410 -0.00035 0.00000 -0.00517 -0.00520 1.91890 A25 1.90200 -0.00012 0.00000 0.00157 0.00158 1.90358 A26 1.92619 0.00053 0.00000 0.00573 0.00574 1.93193 A27 1.93463 0.00051 0.00000 0.00164 0.00163 1.93626 A28 1.92944 -0.00125 0.00000 -0.00939 -0.00939 1.92005 A29 1.88784 0.00035 0.00000 0.00398 0.00398 1.89182 A30 1.91100 0.00052 0.00000 0.00148 0.00147 1.91248 A31 1.91178 -0.00042 0.00000 -0.00019 -0.00020 1.91158 A32 1.88838 0.00029 0.00000 0.00258 0.00259 1.89097 A33 1.91253 0.00043 0.00000 0.00349 0.00349 1.91602 A34 1.92825 -0.00041 0.00000 -0.00367 -0.00367 1.92459 A35 1.92766 0.00010 0.00000 0.00099 0.00099 1.92864 A36 1.90251 -0.00010 0.00000 -0.00132 -0.00132 1.90119 A37 1.89699 -0.00002 0.00000 0.00212 0.00211 1.89910 A38 1.89539 -0.00001 0.00000 -0.00160 -0.00160 1.89379 A39 1.98712 0.00035 0.00000 0.00158 0.00157 1.98869 A40 2.12727 0.00094 0.00000 0.00376 0.00375 2.13102 A41 2.16861 -0.00129 0.00000 -0.00516 -0.00518 2.16343 A42 1.92652 -0.00020 0.00000 -0.00114 -0.00114 1.92538 A43 2.11383 -0.00030 0.00000 -0.00191 -0.00191 2.11192 A44 2.24248 0.00051 0.00000 0.00316 0.00315 2.24563 A45 1.99416 0.00050 0.00000 0.00217 0.00217 1.99634 A46 2.08438 -0.00020 0.00000 -0.00087 -0.00087 2.08351 A47 2.20452 -0.00030 0.00000 -0.00127 -0.00127 2.20326 A48 2.11273 -0.00038 0.00000 -0.00157 -0.00157 2.11116 A49 2.09032 -0.00011 0.00000 -0.00052 -0.00052 2.08980 A50 2.08013 0.00049 0.00000 0.00209 0.00209 2.08222 A51 2.10617 -0.00034 0.00000 -0.00132 -0.00132 2.10485 A52 2.09520 0.00051 0.00000 0.00281 0.00281 2.09801 A53 2.08160 -0.00017 0.00000 -0.00142 -0.00143 2.08017 A54 2.08888 -0.00057 0.00000 -0.00237 -0.00237 2.08651 A55 2.10596 -0.00035 0.00000 -0.00273 -0.00273 2.10323 A56 2.08829 0.00091 0.00000 0.00511 0.00511 2.09341 A57 2.09159 -0.00043 0.00000 -0.00179 -0.00179 2.08980 A58 2.09516 -0.00081 0.00000 -0.00330 -0.00330 2.09186 A59 2.09642 0.00124 0.00000 0.00509 0.00509 2.10151 A60 2.09064 -0.00087 0.00000 -0.00382 -0.00382 2.08683 A61 2.08812 0.00094 0.00000 0.00505 0.00504 2.09316 A62 2.10442 -0.00007 0.00000 -0.00123 -0.00123 2.10319 A63 2.10404 0.00005 0.00000 0.00033 0.00033 2.10437 A64 2.07975 0.00049 0.00000 0.00300 0.00300 2.08276 A65 2.09937 -0.00053 0.00000 -0.00334 -0.00334 2.09603 A66 2.10405 0.00081 0.00000 0.00322 0.00322 2.10726 A67 2.13002 -0.00017 0.00000 -0.00068 -0.00069 2.12934 A68 2.04840 -0.00064 0.00000 -0.00239 -0.00239 2.04601 A69 2.08858 0.00004 0.00000 0.00024 0.00023 2.08881 A70 2.09148 0.00037 0.00000 0.00233 0.00232 2.09380 A71 2.10304 -0.00041 0.00000 -0.00247 -0.00249 2.10056 A72 2.07210 -0.00066 0.00000 -0.00257 -0.00257 2.06953 A73 2.07311 0.00016 0.00000 0.00067 0.00066 2.07378 A74 2.13796 0.00050 0.00000 0.00190 0.00191 2.13987 A75 2.06519 -0.00035 0.00000 -0.00167 -0.00167 2.06352 A76 2.09184 0.00061 0.00000 0.00353 0.00353 2.09538 A77 2.12615 -0.00026 0.00000 -0.00186 -0.00186 2.12429 A78 2.07831 0.00003 0.00000 0.00014 0.00013 2.07844 A79 2.12669 -0.00033 0.00000 -0.00205 -0.00205 2.12464 A80 2.07819 0.00031 0.00000 0.00192 0.00192 2.08011 A81 2.08081 -0.00052 0.00000 -0.00213 -0.00213 2.07867 A82 2.05438 0.00010 0.00000 0.00033 0.00033 2.05471 A83 2.14793 0.00042 0.00000 0.00178 0.00178 2.14971 A84 3.13963 0.00011 0.00000 0.00682 0.00682 3.14645 A85 3.14433 -0.00012 0.00000 -0.00750 -0.00750 3.13683 D1 -0.00163 -0.00001 0.00000 -0.00185 -0.00186 -0.00349 D2 3.12019 0.00011 0.00000 0.00823 0.00826 3.12845 D3 0.00778 0.00001 0.00000 0.00098 0.00099 0.00877 D4 -3.10728 -0.00009 0.00000 -0.00319 -0.00318 -3.11047 D5 1.10569 0.00070 0.00000 0.05069 0.05069 1.15639 D6 -1.02236 0.00144 0.00000 0.06312 0.06311 -0.95925 D7 -3.11739 0.00082 0.00000 0.05515 0.05515 -3.06223 D8 0.01017 -0.00004 0.00000 -0.00274 -0.00275 0.00743 D9 3.07070 -0.00007 0.00000 0.00008 0.00008 3.07079 D10 -0.01277 0.00012 0.00000 0.00467 0.00466 -0.00811 D11 3.13220 0.00024 0.00000 0.00872 0.00870 3.14090 D12 -3.06322 -0.00003 0.00000 0.00076 0.00076 -3.06246 D13 0.08174 0.00009 0.00000 0.00481 0.00481 0.08655 D14 -1.58992 0.00014 0.00000 0.00805 0.00805 -1.58187 D15 2.55637 0.00004 0.00000 0.00984 0.00984 2.56620 D16 0.50008 0.00016 0.00000 0.01196 0.01197 0.51205 D17 1.45220 0.00019 0.00000 0.01180 0.01180 1.46400 D18 -0.68469 0.00009 0.00000 0.01359 0.01359 -0.67110 D19 -2.74098 0.00021 0.00000 0.01571 0.01572 -2.72526 D20 -0.00471 -0.00002 0.00000 0.00013 0.00013 -0.00458 D21 3.13016 0.00001 0.00000 0.00044 0.00044 3.13059 D22 -0.00260 0.00008 0.00000 0.00253 0.00253 -0.00007 D23 -3.13736 0.00006 0.00000 0.00222 0.00222 -3.13514 D24 0.00906 -0.00010 0.00000 -0.00415 -0.00416 0.00489 D25 -3.13608 -0.00024 0.00000 -0.00842 -0.00844 3.13867 D26 -0.00501 0.00001 0.00000 0.00217 0.00217 -0.00284 D27 -3.12630 -0.00014 0.00000 -0.00830 -0.00828 -3.13457 D28 0.01137 -0.00000 0.00000 -0.00139 -0.00139 0.00999 D29 3.13769 0.00003 0.00000 0.00095 0.00095 3.13864 D30 0.89196 0.00088 0.00000 0.07166 0.07166 0.96362 D31 3.02314 0.00005 0.00000 0.05877 0.05877 3.08191 D32 -1.14358 0.00041 0.00000 0.06362 0.06362 -1.07997 D33 3.01967 0.00051 0.00000 0.06602 0.06601 3.08568 D34 -1.13234 -0.00032 0.00000 0.05312 0.05313 -1.07922 D35 0.98412 0.00005 0.00000 0.05797 0.05797 1.04209 D36 -1.15813 0.00046 0.00000 0.06418 0.06418 -1.09396 D37 0.97304 -0.00037 0.00000 0.05129 0.05129 1.02433 D38 3.08951 -0.00001 0.00000 0.05614 0.05614 -3.13754 D39 -0.98940 -0.00046 0.00000 -0.02278 -0.02277 -1.01217 D40 1.13300 -0.00031 0.00000 -0.02618 -0.02616 1.10684 D41 -3.08559 -0.00047 0.00000 -0.02605 -0.02603 -3.11162 D42 -3.11417 0.00006 0.00000 -0.01161 -0.01162 -3.12579 D43 -0.99177 0.00021 0.00000 -0.01500 -0.01501 -1.00678 D44 1.07283 0.00005 0.00000 -0.01487 -0.01489 1.05794 D45 1.06702 0.00009 0.00000 -0.01392 -0.01392 1.05310 D46 -3.09376 0.00024 0.00000 -0.01731 -0.01731 -3.11107 D47 -1.02916 0.00008 0.00000 -0.01718 -0.01719 -1.04635 D48 -0.04061 0.00007 0.00000 0.02676 0.02678 -0.01383 D49 -3.14056 0.00002 0.00000 0.02248 0.02249 -3.11807 D50 2.03032 0.00029 0.00000 0.02816 0.02816 2.05848 D51 -1.06963 0.00023 0.00000 0.02388 0.02387 -1.04576 D52 -2.13768 0.00012 0.00000 0.02636 0.02635 -2.11133 D53 1.04556 0.00006 0.00000 0.02208 0.02207 1.06762 D54 1.00714 -0.00030 0.00000 0.00357 0.00357 1.01071 D55 3.10364 -0.00040 0.00000 0.00185 0.00185 3.10549 D56 -1.08216 -0.00061 0.00000 -0.00188 -0.00188 -1.08405 D57 -1.12605 0.00059 0.00000 0.01329 0.01330 -1.11275 D58 0.97045 0.00049 0.00000 0.01158 0.01158 0.98203 D59 3.06784 0.00028 0.00000 0.00785 0.00785 3.07568 D60 3.08899 0.00019 0.00000 0.00939 0.00939 3.09838 D61 -1.09770 0.00009 0.00000 0.00767 0.00767 -1.09003 D62 0.99969 -0.00013 0.00000 0.00394 0.00394 1.00362 D63 2.36727 0.00000 0.00000 0.01831 0.01831 2.38557 D64 -0.79620 0.00015 0.00000 0.02955 0.02954 -0.76666 D65 -1.77963 0.00016 0.00000 0.01517 0.01518 -1.76445 D66 1.34009 0.00032 0.00000 0.02642 0.02642 1.36651 D67 0.30300 0.00012 0.00000 0.01732 0.01733 0.32032 D68 -2.86047 0.00027 0.00000 0.02857 0.02856 -2.83190 D69 -0.01238 -0.00001 0.00000 -0.00003 -0.00004 -0.01241 D70 -3.13746 -0.00004 0.00000 -0.00257 -0.00257 -3.14003 D71 3.10020 0.00008 0.00000 0.00443 0.00444 3.10464 D72 -0.02487 0.00005 0.00000 0.00190 0.00190 -0.02297 D73 2.84636 0.00001 0.00000 0.00186 0.00186 2.84822 D74 -0.29833 0.00004 0.00000 0.00319 0.00319 -0.29513 D75 -0.31252 0.00005 0.00000 0.00454 0.00454 -0.30799 D76 2.82598 0.00008 0.00000 0.00587 0.00587 2.83185 D77 3.12487 0.00004 0.00000 0.00206 0.00205 3.12693 D78 -0.03929 0.00012 0.00000 0.00579 0.00579 -0.03350 D79 -0.01365 0.00002 0.00000 0.00073 0.00073 -0.01292 D80 3.10537 0.00010 0.00000 0.00446 0.00446 3.10984 D81 -3.12819 -0.00005 0.00000 -0.00236 -0.00236 -3.13055 D82 0.00702 -0.00008 0.00000 -0.00350 -0.00350 0.00351 D83 0.01037 -0.00003 0.00000 -0.00106 -0.00106 0.00931 D84 -3.13761 -0.00005 0.00000 -0.00220 -0.00220 -3.13981 D85 0.00699 0.00001 0.00000 0.00043 0.00043 0.00742 D86 3.13807 0.00004 0.00000 0.00154 0.00154 3.13961 D87 -3.11220 -0.00008 0.00000 -0.00333 -0.00332 -3.11553 D88 0.01887 -0.00005 0.00000 -0.00221 -0.00221 0.01666 D89 3.14101 -0.00003 0.00000 -0.00112 -0.00112 3.13988 D90 0.00305 -0.00003 0.00000 -0.00129 -0.00129 0.00176 D91 0.00982 -0.00005 0.00000 -0.00218 -0.00218 0.00764 D92 -3.12813 -0.00005 0.00000 -0.00234 -0.00234 -3.13048 D93 3.13897 0.00002 0.00000 0.00080 0.00079 3.13976 D94 -0.00047 0.00005 0.00000 0.00236 0.00236 0.00189 D95 -0.00627 0.00002 0.00000 0.00096 0.00096 -0.00531 D96 3.13748 0.00006 0.00000 0.00252 0.00252 3.14001 D97 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00030 D98 -3.13565 0.00003 0.00000 0.00135 0.00134 -3.13431 D99 3.13889 -0.00003 0.00000 -0.00135 -0.00135 3.13755 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00006 0.00000 -0.00355 -0.00355 -3.10729 D102 0.02393 0.00011 0.00000 0.00411 0.00412 0.02804 D103 -0.00189 0.00000 0.00000 0.00057 0.00057 -0.00133 D104 3.12577 0.00017 0.00000 0.00823 0.00824 3.13401 D105 -0.02753 0.00010 0.00000 0.00494 0.00493 -0.02260 D106 3.10060 0.00008 0.00000 0.00353 0.00353 3.10413 D107 -3.12874 0.00002 0.00000 0.00066 0.00066 -3.12808 D108 -0.00061 -0.00001 0.00000 -0.00075 -0.00074 -0.00135 D109 -3.14080 -0.00003 0.00000 -0.00135 -0.00136 3.14103 D110 0.00323 0.00000 0.00000 -0.00013 -0.00013 0.00310 D111 0.01481 -0.00021 0.00000 -0.00910 -0.00909 0.00572 D112 -3.12434 -0.00018 0.00000 -0.00788 -0.00787 -3.13221 D113 -3.14109 0.00003 0.00000 0.00106 0.00107 -3.14002 D114 -0.00174 0.00005 0.00000 0.00197 0.00197 0.00024 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00001 0.00000 0.00074 0.00074 3.13816 D117 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00059 D118 3.14034 -0.00002 0.00000 -0.00058 -0.00058 3.13975 D119 -3.13990 -0.00002 0.00000 -0.00092 -0.00092 -3.14082 D120 0.00103 -0.00004 0.00000 -0.00152 -0.00152 -0.00048 D121 3.13020 -0.00002 0.00000 -0.00095 -0.00095 3.12926 D122 0.00188 0.00001 0.00000 0.00046 0.00046 0.00234 D123 -0.01075 -0.00001 0.00000 -0.00037 -0.00037 -0.01112 D124 -3.13907 0.00002 0.00000 0.00104 0.00104 -3.13803 Item Value Threshold Converged? Maximum Force 0.004800 0.000002 NO RMS Force 0.000700 0.000001 NO Maximum Displacement 0.242654 0.000006 NO RMS Displacement 0.054508 0.000004 NO Predicted change in Energy=-3.983636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989514 7.876383 6.638597 2 9 0 -1.988977 10.850607 2.914483 3 9 0 2.344835 9.530061 -0.052653 4 8 0 1.074027 8.367257 4.434922 5 7 0 1.128350 11.128699 5.069391 6 7 0 2.174969 10.847012 5.872752 7 7 0 2.722045 12.477716 4.414473 8 7 0 -0.490054 7.356821 6.479751 9 7 0 3.753150 4.327942 12.045071 10 6 0 3.105022 11.680330 5.447180 11 6 0 1.475172 12.098457 4.203319 12 6 0 -0.095982 10.358918 5.150818 13 6 0 -0.063732 9.149905 4.180346 14 6 0 -1.355346 8.294312 4.353608 15 6 0 -1.336809 7.077724 3.418537 16 6 0 -1.479286 7.831487 5.781520 17 6 0 -2.210748 7.204510 8.013477 18 6 0 -0.883955 7.000695 7.755082 19 6 0 2.966385 4.780259 11.325965 20 6 0 0.109209 6.438586 8.688160 21 6 0 -0.142421 6.390327 10.065733 22 6 0 0.789156 5.844546 10.934188 23 6 0 1.995850 5.345610 10.428117 24 6 0 2.263846 5.397867 9.055751 25 6 0 1.322812 5.942303 8.195116 26 6 0 0.054831 9.663062 2.748784 27 6 0 1.163318 9.341536 1.965787 28 6 0 1.268357 9.853326 0.681271 29 6 0 0.309048 10.687210 0.128844 30 6 0 -0.800409 11.015780 0.900763 31 6 0 -0.905206 10.501277 2.182154 32 1 0 4.086787 11.719020 5.897672 33 1 0 0.793516 12.488241 3.459378 34 1 0 0.963436 7.980959 5.320846 35 1 0 -2.218844 8.922024 4.119281 36 1 0 -2.765116 6.980860 8.912920 37 1 0 -1.064589 6.797232 10.466679 38 1 0 0.593694 5.809643 11.999991 39 1 0 3.201326 5.010620 8.672475 40 1 0 1.518659 5.980913 7.129832 41 1 0 1.938724 8.700150 2.364034 42 1 0 0.434526 11.066189 -0.878325 43 1 0 -1.583556 11.664261 0.526115 44 1 0 -0.944635 11.007188 4.927420 45 1 0 -0.176572 10.009598 6.181735 46 1 0 -0.451812 6.470681 3.619522 47 1 0 -2.228296 6.466892 3.574773 48 1 0 -1.314553 7.398014 2.374306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.869919 0.000000 3 F 8.715661 5.415686 0.000000 4 O 4.648603 4.226199 4.806807 0.000000 5 N 5.476931 3.799829 5.501892 2.833914 0.000000 6 N 6.006916 5.107819 6.072367 3.070605 1.349128 7 N 7.664261 5.204919 5.365274 4.428572 2.188293 8 N 2.557826 5.211952 7.445257 2.765620 4.339979 9 N 9.342640 12.604953 13.243878 9.022645 10.089598 10 C 7.282366 5.749072 5.953965 4.015727 2.086685 11 C 6.609834 3.901097 5.046411 3.759842 1.345659 12 C 4.092553 2.970924 5.806953 2.418293 1.448511 13 C 4.028034 2.863803 4.885078 1.404224 2.475295 14 C 2.840131 3.001202 5.885027 2.431828 3.835993 15 C 3.706492 3.861870 5.622954 2.916859 5.021228 16 C 1.737062 4.194613 7.179598 2.935947 4.263626 17 C 1.717028 6.272396 9.551124 4.994776 5.934348 18 C 2.539044 6.282857 8.819495 4.089578 5.320031 19 C 8.187193 11.495990 12.345845 7.995877 9.100867 20 C 3.983723 7.563310 9.537140 4.768718 6.010932 21 C 4.696760 8.628108 10.882376 6.090487 7.002176 22 C 6.071145 9.853646 11.692468 6.977512 7.901466 23 C 6.754193 10.131068 11.290613 6.774842 7.931748 24 C 6.291540 9.248463 10.002230 5.620054 7.072684 25 C 4.975898 7.933755 9.052194 4.481222 6.058603 26 C 5.252705 2.369572 3.620753 2.358163 2.947161 27 C 6.420891 3.621365 2.346406 2.655903 3.581554 28 C 7.584689 4.073332 1.342366 4.041790 4.571847 29 C 7.820367 3.614886 2.348694 4.950725 5.027442 30 C 6.897154 2.344151 3.606788 4.797757 4.594597 31 C 5.576226 1.353846 4.062066 3.680540 3.586802 32 H 8.086338 6.824110 6.575128 4.738214 3.128398 33 H 6.759289 3.274298 4.846832 4.244159 2.133685 34 H 4.168119 4.768879 5.760422 0.972788 3.162072 35 H 2.834475 2.285566 6.213043 3.354161 4.120174 36 H 2.454559 7.180430 10.629746 6.059173 6.865593 37 H 4.418609 8.620905 11.390735 6.589442 7.259566 38 H 6.771657 10.706446 12.734765 8.000149 8.752796 39 H 7.118691 9.705626 9.863406 5.809412 7.396644 40 H 4.915053 7.333935 8.054011 3.626965 5.558549 41 H 6.575562 4.511574 2.587286 2.268722 3.724717 42 H 8.854548 4.506133 2.586640 5.993646 5.988374 43 H 7.327153 2.555523 4.507997 5.762965 5.318141 44 H 4.112371 2.273123 6.148467 3.359582 2.081391 45 H 3.559771 3.829757 6.742035 2.704189 2.047564 46 H 4.186973 4.695073 5.537680 2.567112 5.127979 47 H 3.457331 4.439618 6.592020 3.905967 5.935773 48 H 4.606355 3.559078 4.881277 3.300134 5.210496 6 7 8 9 10 6 N 0.000000 7 N 2.255009 0.000000 8 N 4.433084 6.387998 0.000000 9 N 9.115177 11.211959 7.625725 0.000000 10 C 1.319291 1.359772 5.716949 9.899992 0.000000 11 C 2.200645 1.320271 5.614924 11.272230 2.092471 12 C 2.432415 3.601775 3.306650 9.935754 3.475686 13 C 3.279663 4.346227 2.946891 9.983678 4.248402 14 C 4.613805 5.842061 2.479537 10.049250 5.705778 15 C 5.706426 6.828330 3.188404 10.386822 6.710383 16 C 4.738702 6.411508 1.300543 8.881739 5.995103 17 C 6.089748 8.067960 2.310044 7.752192 7.407851 18 C 5.262541 7.359393 1.381468 6.859327 6.567902 19 C 8.195692 10.347912 6.486250 1.157887 9.065888 20 C 5.623887 7.846171 2.465632 5.385349 6.852352 21 C 6.543197 8.786251 3.730178 4.831841 7.736993 22 C 7.250053 9.499562 4.874973 3.509902 8.338277 23 C 7.144848 9.357254 5.080776 2.595822 8.134413 24 C 6.311305 8.477952 4.249382 3.506964 7.293745 25 C 5.493243 7.678719 2.868766 4.830617 6.606995 26 C 3.956754 4.220287 4.419928 11.338520 4.544709 27 C 4.307467 4.273325 5.200827 11.551420 4.621717 28 C 5.362913 4.789303 6.553390 12.877889 5.424498 29 C 6.041496 5.234031 7.215543 13.939103 6.090029 30 C 5.796726 5.185662 6.679027 13.771626 6.030251 31 C 4.819494 4.695370 5.341282 12.533455 5.304007 32 H 2.101444 2.153607 6.349415 9.619244 1.080880 33 H 3.228997 2.152101 6.091115 12.209179 3.153909 34 H 3.160170 4.912743 1.960928 8.145075 4.276412 35 H 5.107429 6.094462 3.318191 10.935650 6.141264 36 H 6.970953 8.975544 3.352248 7.702996 8.279788 37 H 6.928175 9.123359 4.066795 5.639090 8.150194 38 H 8.088175 10.321491 5.834495 3.489933 9.149376 39 H 6.554032 8.609171 4.892748 3.484962 7.409240 40 H 5.068522 7.143512 2.520051 5.646666 6.150709 41 H 4.120186 4.368969 4.964134 10.776401 4.443817 42 H 6.975258 5.936232 8.291896 14.947622 6.893528 43 H 6.586420 5.858262 7.429372 14.662481 6.797051 44 H 3.263623 3.983730 3.992688 10.832473 4.137994 45 H 2.515249 4.197237 2.687808 9.061051 3.754967 46 H 5.579364 6.840305 2.994598 9.657273 6.567484 47 H 6.622303 7.832047 3.500336 10.587670 7.689611 48 H 6.025900 6.801453 4.187621 11.341545 6.878476 11 12 13 14 15 11 C 0.000000 12 C 2.528296 0.000000 13 C 3.326065 1.550667 0.000000 14 C 4.744042 2.546397 1.558950 0.000000 15 C 5.807829 3.912376 2.548532 1.534532 0.000000 16 C 5.424627 2.949444 2.511131 1.506155 2.484381 17 C 7.214848 4.755769 4.804907 3.913314 4.679030 18 C 6.645877 4.322123 4.250954 3.669561 4.360806 19 C 10.320457 8.867467 8.907036 8.924107 9.291031 20 C 7.349408 5.284306 5.263226 4.937305 5.501672 21 C 8.340699 6.317298 6.500711 6.142045 6.788542 22 C 9.213394 7.389884 7.567509 7.341953 7.907305 23 C 9.198922 7.573565 7.599288 7.538237 7.952424 24 C 8.310597 6.740127 6.577613 6.602886 6.896726 25 C 7.338657 5.548622 5.322555 5.240387 5.583768 26 C 3.172411 2.505341 1.525371 2.537230 3.011512 27 C 3.564325 3.572860 2.539024 3.625194 3.672324 28 C 4.181891 4.700415 3.809566 4.774977 4.688654 29 C 4.466856 5.048965 4.349360 5.132718 5.153572 30 C 4.154194 4.357827 3.844456 4.431307 4.704805 31 C 3.507462 3.080272 2.554810 3.128663 3.665466 32 H 3.136135 4.461303 5.174588 6.612833 7.556662 33 H 1.081681 2.861153 3.521243 4.796488 5.814951 34 H 4.297038 2.608824 1.929313 2.531894 3.118612 35 H 4.872632 2.763200 2.167987 1.092959 2.161127 36 H 8.145562 5.717426 5.865108 4.949741 5.677824 37 H 8.589706 6.471644 6.786366 6.300430 7.058972 38 H 10.055561 8.251226 8.528565 8.272818 8.886858 39 H 8.555140 7.202680 6.926292 7.085090 7.243719 40 H 6.781646 5.068578 4.609332 4.617265 4.809408 41 H 3.891830 3.828539 2.740639 3.869626 3.804387 42 H 5.288820 6.093623 5.432362 6.185472 6.124418 43 H 4.802725 5.030376 4.688843 5.104737 5.428012 44 H 2.751482 1.091042 2.187147 2.803148 4.227437 45 H 3.317487 1.091470 2.181137 2.770155 4.192529 46 H 5.977119 4.194028 2.764665 2.163536 1.091841 47 H 6.769436 4.709410 3.500088 2.169813 1.091913 48 H 5.763854 4.238028 2.809885 2.173166 1.092473 16 17 18 19 20 16 C 0.000000 17 C 2.431002 0.000000 18 C 2.222516 1.367000 0.000000 19 C 7.734006 6.606987 5.701462 0.000000 20 C 3.593333 2.534568 1.474102 4.227472 0.000000 21 C 4.713664 3.025330 2.502305 3.720911 1.401198 22 C 5.970238 4.402213 3.773950 2.454898 2.420713 23 C 6.312449 5.194368 4.263532 1.437947 2.789527 24 C 5.536617 4.936830 3.764234 2.455376 2.420885 25 C 4.152855 3.756621 2.486693 3.722083 1.400793 26 C 3.860787 6.236531 5.747394 10.290139 6.758431 27 C 4.880924 7.247465 6.571666 10.567366 7.397875 28 C 6.135953 8.537075 7.925198 11.913389 8.781477 29 C 6.580732 8.980312 8.554130 12.935572 9.557856 30 C 5.867060 8.191797 7.944153 12.718306 9.078637 31 C 4.518051 6.824767 6.581189 11.459867 7.737093 32 H 6.790255 8.032208 7.100763 8.880770 7.175718 33 H 5.678321 7.594948 7.167995 11.225754 8.025382 34 H 2.490271 4.234215 3.209248 7.093500 3.800976 35 H 2.121145 4.256135 4.323480 9.796791 5.697538 36 H 3.490356 1.079972 2.209015 6.596631 2.933654 37 H 4.815845 2.738202 2.725213 4.588607 2.160916 38 H 6.859627 5.069797 4.649872 2.672752 3.405661 39 H 6.182478 5.876902 4.635896 2.673812 3.405954 40 H 3.772299 4.023245 2.683925 4.598371 2.150442 41 H 4.910864 7.167376 6.318154 9.835540 6.961061 42 H 7.647190 10.048591 9.633397 13.959510 10.631941 43 H 6.505407 8.737468 8.631121 13.591476 9.838298 44 H 3.331729 5.058374 4.904217 9.747416 6.010481 45 H 2.569319 3.919396 3.468330 7.980431 4.372181 46 H 2.753495 4.789489 4.191720 8.598306 5.099692 47 H 2.700531 4.499610 4.423480 9.482111 5.622406 48 H 3.438625 5.713218 5.412580 10.262128 6.543114 21 22 23 24 25 21 C 0.000000 22 C 1.385614 0.000000 23 C 2.407273 1.400413 0.000000 24 C 2.791982 2.429559 1.399264 0.000000 25 C 2.418024 2.792286 2.407346 1.386597 0.000000 26 C 8.017946 9.062071 9.021092 7.927766 6.716722 27 C 8.719158 9.633335 9.395294 8.187263 7.098222 28 C 10.102019 11.019177 10.763352 9.538031 8.470946 29 C 10.835533 11.850626 11.724035 10.558790 9.413107 30 C 10.287101 11.399035 11.434175 10.366024 9.135415 31 C 8.923708 10.057540 10.148543 9.128748 7.867910 32 H 7.978340 8.411320 8.094276 7.297503 6.803548 33 H 9.039052 10.000574 10.051175 9.151758 8.096708 34 H 5.125133 6.008680 5.839106 4.723659 3.542131 35 H 6.788322 8.059894 8.387836 7.542078 6.167211 36 H 2.925104 4.243770 5.257059 5.274157 4.278434 37 H 1.084769 2.136012 3.387475 3.876522 3.404495 38 H 2.149515 1.084141 2.156886 3.409915 3.876376 39 H 3.876262 3.410182 2.155845 1.084310 2.150517 40 H 3.397989 3.876067 3.392640 2.145790 1.083825 41 H 8.305578 9.106235 8.734165 7.469261 6.479706 42 H 11.915073 12.920014 12.767082 11.582839 10.458039 43 H 10.995252 12.158405 12.279541 11.261656 10.000067 44 H 6.954223 8.108031 8.423633 7.668244 6.439892 45 H 5.309024 6.392660 6.671129 5.956818 4.779617 46 H 6.454132 7.445561 7.322144 6.170763 4.936044 47 H 6.818306 7.978303 8.128284 7.166818 5.850908 48 H 7.845213 8.950442 8.946228 7.838829 6.554129 26 27 28 29 30 26 C 0.000000 27 C 1.394706 0.000000 28 C 2.404882 1.386703 0.000000 29 C 2.824462 2.432072 1.385934 0.000000 30 C 2.444680 2.791701 2.383122 1.390939 0.000000 31 C 1.394756 2.381303 2.719718 2.392710 1.384795 32 H 5.513541 5.445991 6.215723 6.972469 7.024837 33 H 3.005368 3.502759 3.858255 3.817182 3.354885 34 H 3.204768 3.625954 5.012424 5.891426 5.644326 35 H 2.756265 4.031445 4.984758 5.042787 4.093242 36 H 7.289917 8.322742 9.606249 10.017359 9.183426 37 H 8.308549 9.148891 10.513637 11.130571 10.458139 38 H 10.036137 10.652887 12.038272 12.837282 12.338568 39 H 8.163074 8.239537 9.541883 10.657513 10.605439 40 H 5.907165 6.171500 7.526100 8.522102 8.338421 41 H 2.150415 1.082234 2.147300 3.405925 3.873778 42 H 3.907538 3.405076 2.144446 1.083402 2.166278 43 H 3.410186 3.874665 3.381859 2.166657 1.083609 44 H 2.748102 3.998642 4.925294 4.969953 4.029249 45 H 3.458148 4.473905 5.689231 6.110030 5.412045 46 H 3.347561 3.685823 4.799436 5.526558 5.307645 47 H 4.013779 4.728156 5.662762 6.010292 5.466403 48 H 2.673179 3.175533 3.945421 4.300812 3.940039 31 32 33 34 35 31 C 0.000000 32 H 6.340975 0.000000 33 H 2.909464 4.169246 0.000000 34 H 4.437929 4.905217 4.879501 0.000000 35 H 2.823499 7.123682 4.714625 3.529344 0.000000 36 H 7.820218 8.859484 8.528554 5.273072 5.200529 37 H 9.076271 8.463834 9.216420 5.656296 6.792385 38 H 10.983991 9.184810 10.843693 7.032944 8.927647 39 H 9.441144 7.313427 9.428084 5.006444 8.087577 40 H 7.126593 6.406198 7.506223 2.753341 5.628719 41 H 3.371213 5.119995 4.106204 3.195491 4.518351 42 H 3.388294 7.725240 4.578949 6.944646 6.050941 43 H 2.134281 7.810852 3.864382 6.560741 4.564460 44 H 2.791772 5.173326 2.714744 3.599109 2.573831 45 H 4.095034 4.602070 3.807357 2.481154 3.099581 46 H 4.303173 7.303007 6.147155 2.679248 3.062882 47 H 4.468357 8.535864 6.738049 3.940599 2.514806 48 H 3.136037 7.762710 5.615314 3.769768 2.487023 36 37 38 39 40 36 H 0.000000 37 H 2.310774 0.000000 38 H 4.709922 2.465012 0.000000 39 H 6.287932 4.960764 4.302388 0.000000 40 H 4.746581 4.298151 4.960176 2.480440 0.000000 41 H 8.244391 8.848381 10.149671 7.416417 5.503048 42 H 11.081340 12.213945 13.910702 11.642289 9.548086 43 H 9.678265 11.080257 13.063951 11.555485 9.248419 44 H 5.950603 6.958556 8.910791 8.195930 6.015138 45 H 4.830444 5.428500 7.216997 6.527156 4.472472 46 H 5.799286 6.882274 8.471265 6.403869 4.055232 47 H 5.389634 6.997264 8.909540 7.588682 5.187899 48 H 6.710560 8.118492 9.940731 8.109238 5.714043 41 42 43 44 45 41 H 0.000000 42 H 4.286449 0.000000 43 H 4.956849 2.530375 0.000000 44 H 4.495235 5.967599 4.495715 0.000000 45 H 4.556750 7.164793 6.058345 1.777192 0.000000 46 H 3.501635 6.491141 6.150064 4.746933 4.377742 47 H 4.880306 6.933558 6.059921 4.908333 4.853512 48 H 3.504208 5.205228 4.657149 4.436369 4.755195 46 47 48 46 H 0.000000 47 H 1.777052 0.000000 48 H 1.776184 1.772860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363094 0.0729375 0.0652918 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.2023755863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.033281 -0.012918 0.017552 Rot= 1.000000 0.000550 0.000427 -0.000541 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2244 847. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2244 847. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88198846 A.U. after 11 cycles NFock= 11 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 0.000904492 -0.000353398 -0.000440280 2 9 -0.000035411 -0.000518362 -0.000085859 3 9 0.000778038 -0.000283683 -0.000431242 4 8 0.002481931 0.002145578 -0.002479940 5 7 0.002843159 0.000660851 0.001054687 6 7 -0.000379529 -0.001317398 0.001162350 7 7 0.000750442 0.001442383 -0.000660373 8 7 -0.000771838 -0.000944360 0.001379489 9 7 -0.000171285 -0.000165013 0.000175405 10 6 -0.002586155 0.000001660 -0.001374713 11 6 0.000027085 -0.000432880 0.000551672 12 6 -0.000447994 -0.000102813 -0.000497897 13 6 -0.000401815 0.000320314 0.000206996 14 6 0.000543649 -0.000053427 -0.000560674 15 6 -0.000211122 0.000062206 -0.000063622 16 6 -0.002377133 0.001064298 0.000044303 17 6 0.000426958 -0.000029541 -0.000151574 18 6 0.000145459 -0.000190943 0.000662785 19 6 0.000531233 0.000254959 -0.000267183 20 6 0.000205943 -0.000110385 0.000010164 21 6 -0.000119425 0.000087674 -0.000320675 22 6 0.000436829 -0.000223686 0.000080435 23 6 -0.000646574 0.000067681 0.000061990 24 6 0.000370449 -0.000216665 0.000274766 25 6 -0.000471603 0.000292368 0.000110537 26 6 -0.000033463 -0.000655116 0.000268492 27 6 -0.000124766 -0.000164596 0.000171646 28 6 -0.001206288 0.000444826 0.000894221 29 6 0.000511655 -0.000146083 -0.000317941 30 6 -0.000097760 -0.000042885 0.000151935 31 6 -0.000514340 -0.000258842 0.000215646 32 1 -0.000227573 -0.000064790 -0.000068746 33 1 0.000389206 0.000241616 -0.000006663 34 1 -0.000706817 -0.001255827 0.000774536 35 1 -0.000176614 0.000276667 -0.000216716 36 1 -0.000041467 0.000054966 -0.000123220 37 1 0.000028834 -0.000049340 -0.000013649 38 1 -0.000007235 0.000005696 -0.000085158 39 1 -0.000095195 0.000031513 0.000024881 40 1 0.000092187 -0.000103822 0.000002043 41 1 0.000090826 -0.000088634 0.000022340 42 1 -0.000134953 0.000044601 0.000051587 43 1 0.000040246 -0.000005155 -0.000047847 44 1 0.000327585 0.000353377 0.000006866 45 1 0.000171602 0.000032636 -0.000211591 46 1 -0.000012720 -0.000032689 -0.000009790 47 1 -0.000059727 -0.000101430 -0.000009291 48 1 -0.000039007 0.000025894 0.000084867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843159 RMS 0.000676102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378738 RMS 0.000549816 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= -2.23D-04 DEPred=-3.98D-04 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 5.0454D-01 7.1509D-01 Trust test= 5.59D-01 RLast= 2.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00275 0.00309 0.00522 0.00692 Eigenvalues --- 0.01020 0.01106 0.01248 0.01283 0.01474 Eigenvalues --- 0.01574 0.01603 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 0.02228 0.02238 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02282 0.02368 Eigenvalues --- 0.02462 0.02521 0.02559 0.04247 0.04458 Eigenvalues --- 0.04647 0.05092 0.05388 0.05599 0.05658 Eigenvalues --- 0.05792 0.06489 0.07306 0.09350 0.12579 Eigenvalues --- 0.15317 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 0.16383 Eigenvalues --- 0.17201 0.17467 0.18342 0.21963 0.22083 Eigenvalues --- 0.22379 0.22873 0.23425 0.23547 0.23673 Eigenvalues --- 0.23840 0.24487 0.24549 0.24701 0.24969 Eigenvalues --- 0.24987 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26453 0.27545 0.28992 0.29016 Eigenvalues --- 0.30705 0.31175 0.32850 0.33693 0.34476 Eigenvalues --- 0.34536 0.34543 0.34575 0.34633 0.34845 Eigenvalues --- 0.35272 0.35381 0.35492 0.35502 0.35530 Eigenvalues --- 0.35549 0.35605 0.35720 0.35785 0.36029 Eigenvalues --- 0.36157 0.38150 0.39774 0.41897 0.42545 Eigenvalues --- 0.43059 0.43200 0.44785 0.45767 0.45950 Eigenvalues --- 0.46725 0.46820 0.46879 0.47039 0.47224 Eigenvalues --- 0.47803 0.48015 0.48160 0.49526 0.52247 Eigenvalues --- 0.52658 0.53810 0.54215 0.56475 0.59388 Eigenvalues --- 0.62313 0.64721 1.29493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.87239940D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95196 0.04804 Iteration 1 RMS(Cart)= 0.06808370 RMS(Int)= 0.00084771 Iteration 2 RMS(Cart)= 0.00153216 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28257 -0.00092 0.00009 -0.00324 -0.00316 3.27942 R2 3.24471 0.00016 0.00012 -0.00155 -0.00144 3.24327 R3 2.55840 -0.00015 0.00014 -0.00234 -0.00220 2.55620 R4 2.53670 0.00093 -0.00030 0.00567 0.00537 2.54207 R5 2.65360 0.00063 -0.00027 0.00495 0.00468 2.65828 R6 1.83830 0.00128 -0.00010 0.00321 0.00311 1.84141 R7 2.54948 -0.00121 -0.00013 0.00042 0.00029 2.54978 R8 2.54293 0.00036 0.00026 -0.00345 -0.00318 2.53974 R9 2.73729 0.00094 -0.00032 0.00642 0.00611 2.74340 R10 2.49310 0.00004 -0.00003 0.00041 0.00039 2.49348 R11 2.56960 -0.00007 -0.00003 0.00041 0.00037 2.56997 R12 2.49495 -0.00074 -0.00037 0.00481 0.00444 2.49939 R13 2.45767 0.00124 -0.00007 0.00240 0.00233 2.46000 R14 2.61060 0.00012 -0.00005 0.00093 0.00088 2.61147 R15 2.18809 0.00006 -0.00006 0.00089 0.00083 2.18892 R16 2.04257 -0.00024 -0.00006 0.00050 0.00044 2.04300 R17 2.04408 -0.00016 0.00001 -0.00042 -0.00041 2.04367 R18 2.93034 0.00058 -0.00000 0.00149 0.00148 2.93182 R19 2.06177 -0.00005 0.00009 -0.00147 -0.00138 2.06039 R20 2.06258 -0.00022 0.00004 -0.00105 -0.00101 2.06157 R21 2.94599 0.00154 0.00013 0.00201 0.00214 2.94813 R22 2.88253 -0.00146 -0.00012 -0.00159 -0.00171 2.88082 R23 2.89985 0.00003 -0.00000 0.00008 0.00007 2.89992 R24 2.84622 0.00165 0.00002 0.00334 0.00336 2.84957 R25 2.06539 0.00035 0.00007 -0.00036 -0.00029 2.06510 R26 2.06328 0.00000 -0.00003 0.00043 0.00041 2.06369 R27 2.06342 0.00010 0.00005 -0.00051 -0.00047 2.06295 R28 2.06448 -0.00007 -0.00001 -0.00003 -0.00004 2.06443 R29 2.58325 -0.00045 -0.00003 -0.00024 -0.00027 2.58298 R30 2.04085 -0.00009 -0.00004 0.00043 0.00039 2.04124 R31 2.78565 0.00018 0.00001 0.00014 0.00015 2.78580 R32 2.71733 0.00015 0.00009 -0.00105 -0.00097 2.71636 R33 2.64788 -0.00016 -0.00012 0.00158 0.00146 2.64934 R34 2.64711 -0.00020 -0.00014 0.00179 0.00165 2.64877 R35 2.61843 0.00025 0.00001 0.00026 0.00026 2.61870 R36 2.04992 -0.00005 0.00003 -0.00057 -0.00054 2.04937 R37 2.64640 -0.00034 -0.00011 0.00117 0.00106 2.64745 R38 2.04873 -0.00008 0.00000 -0.00021 -0.00021 2.04852 R39 2.64423 -0.00020 -0.00009 0.00104 0.00095 2.64517 R40 2.62029 0.00029 0.00003 0.00003 0.00005 2.62034 R41 2.04905 -0.00010 -0.00001 -0.00009 -0.00009 2.04896 R42 2.04813 0.00001 0.00001 -0.00006 -0.00005 2.04808 R43 2.63561 -0.00048 -0.00007 0.00027 0.00020 2.63582 R44 2.63571 -0.00028 -0.00001 -0.00029 -0.00029 2.63541 R45 2.62049 -0.00029 0.00002 -0.00073 -0.00071 2.61977 R46 2.04513 0.00013 0.00001 0.00003 0.00004 2.04517 R47 2.61903 -0.00011 0.00001 -0.00030 -0.00029 2.61875 R48 2.62849 0.00025 0.00002 0.00014 0.00016 2.62865 R49 2.04733 -0.00005 -0.00001 0.00007 0.00006 2.04739 R50 2.61688 0.00001 -0.00004 0.00058 0.00054 2.61742 R51 2.04772 -0.00002 0.00001 -0.00018 -0.00017 2.04756 A1 1.56144 0.00065 -0.00004 0.00228 0.00224 1.56369 A2 1.86954 -0.00021 0.00042 -0.00715 -0.00674 1.86280 A3 1.91110 0.00087 0.00012 0.00061 0.00072 1.91182 A4 2.10747 -0.00047 -0.00035 0.00419 0.00383 2.11130 A5 2.26140 -0.00040 0.00022 -0.00417 -0.00396 2.25744 A6 1.79561 -0.00172 -0.00041 0.00101 0.00060 1.79621 A7 1.79159 -0.00160 -0.00028 -0.00048 -0.00076 1.79083 A8 1.95286 0.00092 0.00017 0.00043 0.00060 1.95346 A9 2.00076 0.00204 0.00048 -0.00096 -0.00049 2.00027 A10 2.12761 -0.00108 -0.00023 0.00011 -0.00012 2.12749 A11 2.15480 -0.00095 -0.00024 0.00084 0.00060 2.15539 A12 1.92569 0.00041 0.00009 -0.00015 -0.00006 1.92562 A13 2.14114 0.00023 0.00005 0.00055 0.00059 2.14173 A14 2.21634 -0.00065 -0.00014 -0.00045 -0.00061 2.21573 A15 1.94076 0.00146 0.00013 0.00276 0.00290 1.94365 A16 1.90729 -0.00063 0.00020 -0.00372 -0.00353 1.90376 A17 1.86041 -0.00062 -0.00033 0.00053 0.00020 1.86061 A18 1.92975 0.00008 -0.00011 0.00493 0.00482 1.93457 A19 1.92104 -0.00058 -0.00005 -0.00275 -0.00280 1.91824 A20 1.90300 0.00026 0.00015 -0.00203 -0.00188 1.90112 A21 1.91553 -0.00064 0.00014 -0.00130 -0.00116 1.91437 A22 1.92331 0.00186 0.00029 0.00697 0.00727 1.93058 A23 1.86990 -0.00084 -0.00035 -0.00177 -0.00211 1.86779 A24 1.91890 -0.00018 0.00025 -0.00214 -0.00189 1.91701 A25 1.90358 0.00143 -0.00008 0.00425 0.00416 1.90775 A26 1.93193 -0.00164 -0.00028 -0.00598 -0.00625 1.92568 A27 1.93626 -0.00058 -0.00008 0.00262 0.00251 1.93877 A28 1.92005 0.00238 0.00045 0.00828 0.00871 1.92876 A29 1.89182 -0.00076 -0.00019 -0.00436 -0.00454 1.88728 A30 1.91248 -0.00081 -0.00007 0.00210 0.00198 1.91446 A31 1.91158 0.00047 0.00001 -0.00396 -0.00395 1.90763 A32 1.89097 -0.00070 -0.00012 -0.00498 -0.00509 1.88588 A33 1.91602 0.00005 -0.00017 0.00278 0.00261 1.91863 A34 1.92459 0.00007 0.00018 -0.00233 -0.00216 1.92243 A35 1.92864 -0.00009 -0.00005 0.00027 0.00022 1.92886 A36 1.90119 -0.00005 0.00006 -0.00113 -0.00106 1.90012 A37 1.89910 0.00003 -0.00010 0.00166 0.00156 1.90066 A38 1.89379 -0.00001 0.00008 -0.00127 -0.00119 1.89260 A39 1.98869 -0.00108 -0.00008 -0.00167 -0.00177 1.98692 A40 2.13102 -0.00061 -0.00018 0.00079 0.00059 2.13161 A41 2.16343 0.00169 0.00025 0.00078 0.00101 2.16444 A42 1.92538 0.00016 0.00005 -0.00068 -0.00063 1.92475 A43 2.11192 -0.00019 0.00009 -0.00195 -0.00185 2.11007 A44 2.24563 0.00003 -0.00015 0.00265 0.00250 2.24813 A45 1.99634 -0.00065 -0.00010 -0.00035 -0.00046 1.99588 A46 2.08351 0.00040 0.00004 0.00054 0.00058 2.08409 A47 2.20326 0.00024 0.00006 -0.00018 -0.00012 2.20314 A48 2.11116 -0.00009 0.00008 -0.00139 -0.00131 2.10985 A49 2.08980 0.00024 0.00002 0.00029 0.00031 2.09011 A50 2.08222 -0.00015 -0.00010 0.00110 0.00100 2.08323 A51 2.10485 0.00007 0.00006 -0.00074 -0.00067 2.10418 A52 2.09801 -0.00003 -0.00014 0.00195 0.00181 2.09982 A53 2.08017 -0.00004 0.00007 -0.00117 -0.00110 2.07907 A54 2.08651 0.00002 0.00011 -0.00166 -0.00155 2.08496 A55 2.10323 -0.00004 0.00013 -0.00209 -0.00196 2.10127 A56 2.09341 0.00001 -0.00025 0.00376 0.00351 2.09692 A57 2.08980 0.00014 0.00009 -0.00089 -0.00080 2.08900 A58 2.09186 -0.00013 0.00016 -0.00274 -0.00258 2.08928 A59 2.10151 -0.00001 -0.00024 0.00363 0.00338 2.10490 A60 2.08683 -0.00003 0.00018 -0.00283 -0.00265 2.08418 A61 2.09316 0.00002 -0.00024 0.00372 0.00348 2.09664 A62 2.10319 0.00000 0.00006 -0.00089 -0.00083 2.10236 A63 2.10437 0.00008 -0.00002 0.00052 0.00050 2.10488 A64 2.08276 0.00009 -0.00014 0.00258 0.00244 2.08519 A65 2.09603 -0.00017 0.00016 -0.00311 -0.00295 2.09308 A66 2.10726 -0.00018 -0.00015 0.00199 0.00180 2.10906 A67 2.12934 -0.00028 0.00003 -0.00109 -0.00109 2.12825 A68 2.04601 0.00046 0.00011 -0.00045 -0.00036 2.04566 A69 2.08881 -0.00025 -0.00001 -0.00075 -0.00076 2.08805 A70 2.09380 0.00014 -0.00011 0.00220 0.00209 2.09589 A71 2.10056 0.00010 0.00012 -0.00143 -0.00132 2.09924 A72 2.06953 -0.00024 0.00012 -0.00253 -0.00240 2.06713 A73 2.07378 0.00003 -0.00003 0.00054 0.00051 2.07429 A74 2.13987 0.00021 -0.00009 0.00199 0.00190 2.14177 A75 2.06352 -0.00013 0.00008 -0.00145 -0.00138 2.06214 A76 2.09538 0.00021 -0.00017 0.00330 0.00313 2.09851 A77 2.12429 -0.00008 0.00009 -0.00185 -0.00176 2.12253 A78 2.07844 -0.00006 -0.00001 0.00003 0.00002 2.07846 A79 2.12464 -0.00003 0.00010 -0.00172 -0.00162 2.12302 A80 2.08011 0.00009 -0.00009 0.00169 0.00160 2.08170 A81 2.07867 -0.00015 0.00010 -0.00190 -0.00181 2.07686 A82 2.05471 0.00038 -0.00002 0.00135 0.00133 2.05604 A83 2.14971 -0.00023 -0.00009 0.00063 0.00054 2.15026 A84 3.14645 -0.00046 -0.00033 -0.01477 -0.01509 3.13135 A85 3.13683 0.00036 0.00036 0.01007 0.01043 3.14726 D1 -0.00349 0.00013 0.00009 0.00582 0.00591 0.00242 D2 3.12845 -0.00021 -0.00040 -0.00560 -0.00599 3.12246 D3 0.00877 -0.00008 -0.00005 -0.00363 -0.00368 0.00509 D4 -3.11047 -0.00003 0.00015 -0.00461 -0.00446 -3.11493 D5 1.15639 0.00049 -0.00244 0.06297 0.06054 1.21693 D6 -0.95925 -0.00007 -0.00303 0.06200 0.05897 -0.90028 D7 -3.06223 0.00136 -0.00265 0.06632 0.06367 -2.99857 D8 0.00743 0.00002 0.00013 -0.00224 -0.00211 0.00531 D9 3.07079 0.00012 -0.00000 0.00519 0.00521 3.07600 D10 -0.00811 -0.00010 -0.00022 0.00154 0.00132 -0.00679 D11 3.14090 0.00007 -0.00042 0.00896 0.00854 -3.13375 D12 -3.06246 -0.00023 -0.00004 -0.00727 -0.00729 -3.06975 D13 0.08655 -0.00006 -0.00023 0.00014 -0.00008 0.08647 D14 -1.58187 0.00034 -0.00039 0.01435 0.01395 -1.56792 D15 2.56620 -0.00029 -0.00047 0.00886 0.00839 2.57459 D16 0.51205 0.00008 -0.00057 0.01290 0.01232 0.52437 D17 1.46400 0.00053 -0.00057 0.02380 0.02323 1.48724 D18 -0.67110 -0.00010 -0.00065 0.01831 0.01767 -0.65344 D19 -2.72526 0.00027 -0.00076 0.02236 0.02160 -2.70366 D20 -0.00458 0.00006 -0.00001 0.00231 0.00230 -0.00228 D21 3.13059 -0.00001 -0.00002 0.00037 0.00035 3.13094 D22 -0.00007 -0.00011 -0.00012 -0.00142 -0.00155 -0.00162 D23 -3.13514 -0.00004 -0.00011 0.00056 0.00045 -3.13469 D24 0.00489 0.00012 0.00020 -0.00012 0.00008 0.00498 D25 3.13867 -0.00005 0.00041 -0.00792 -0.00751 3.13116 D26 -0.00284 -0.00014 -0.00010 -0.00627 -0.00637 -0.00921 D27 -3.13457 0.00022 0.00040 0.00539 0.00579 -3.12878 D28 0.00999 0.00007 0.00007 0.00340 0.00346 0.01345 D29 3.13864 0.00006 -0.00005 0.00401 0.00397 -3.14058 D30 0.96362 -0.00109 -0.00344 -0.00002 -0.00346 0.96016 D31 3.08191 0.00069 -0.00282 0.00643 0.00361 3.08551 D32 -1.07997 -0.00054 -0.00306 0.00040 -0.00266 -1.08263 D33 3.08568 -0.00085 -0.00317 0.00051 -0.00265 3.08303 D34 -1.07922 0.00093 -0.00255 0.00696 0.00441 -1.07481 D35 1.04209 -0.00030 -0.00278 0.00093 -0.00185 1.04024 D36 -1.09396 -0.00086 -0.00308 -0.00064 -0.00372 -1.09767 D37 1.02433 0.00093 -0.00246 0.00581 0.00335 1.02768 D38 -3.13754 -0.00030 -0.00270 -0.00022 -0.00292 -3.14046 D39 -1.01217 0.00048 0.00109 0.04069 0.04178 -0.97039 D40 1.10684 0.00067 0.00126 0.05061 0.05188 1.15873 D41 -3.11162 0.00074 0.00125 0.04675 0.04801 -3.06362 D42 -3.12579 0.00019 0.00056 0.03920 0.03975 -3.08604 D43 -1.00678 0.00038 0.00072 0.04912 0.04986 -0.95692 D44 1.05794 0.00045 0.00072 0.04526 0.04598 1.10392 D45 1.05310 -0.00041 0.00067 0.03915 0.03980 1.09291 D46 -3.11107 -0.00022 0.00083 0.04908 0.04991 -3.06116 D47 -1.04635 -0.00016 0.00083 0.04522 0.04603 -1.00032 D48 -0.01383 0.00009 -0.00129 -0.03760 -0.03888 -0.05271 D49 -3.11807 -0.00017 -0.00108 -0.05225 -0.05332 3.11179 D50 2.05848 -0.00037 -0.00135 -0.03785 -0.03920 2.01928 D51 -1.04576 -0.00063 -0.00115 -0.05250 -0.05364 -1.09940 D52 -2.11133 -0.00071 -0.00127 -0.04153 -0.04280 -2.15413 D53 1.06762 -0.00097 -0.00106 -0.05618 -0.05725 1.01038 D54 1.01071 0.00101 -0.00017 0.01104 0.01086 1.02157 D55 3.10549 0.00102 -0.00009 0.00994 0.00985 3.11533 D56 -1.08405 0.00101 0.00009 0.00703 0.00712 -1.07693 D57 -1.11275 -0.00105 -0.00064 -0.00247 -0.00310 -1.11585 D58 0.98203 -0.00104 -0.00056 -0.00357 -0.00412 0.97791 D59 3.07568 -0.00105 -0.00038 -0.00647 -0.00685 3.06883 D60 3.09838 0.00001 -0.00045 0.00472 0.00427 3.10265 D61 -1.09003 0.00002 -0.00037 0.00362 0.00325 -1.08677 D62 1.00362 0.00000 -0.00019 0.00071 0.00052 1.00415 D63 2.38557 0.00003 -0.00088 0.01072 0.00983 2.39540 D64 -0.76666 -0.00035 -0.00142 -0.00188 -0.00331 -0.76997 D65 -1.76445 0.00032 -0.00073 0.02074 0.02002 -1.74443 D66 1.36651 -0.00006 -0.00127 0.00814 0.00688 1.37339 D67 0.32032 0.00001 -0.00083 0.01420 0.01338 0.33370 D68 -2.83190 -0.00038 -0.00137 0.00160 0.00023 -2.83167 D69 -0.01241 0.00003 0.00000 0.00101 0.00101 -0.01140 D70 -3.14003 0.00004 0.00012 0.00034 0.00046 -3.13956 D71 3.10464 -0.00002 -0.00021 0.00201 0.00179 3.10643 D72 -0.02297 -0.00001 -0.00009 0.00134 0.00125 -0.02173 D73 2.84822 0.00003 -0.00009 0.00305 0.00296 2.85118 D74 -0.29513 0.00003 -0.00015 0.00400 0.00385 -0.29128 D75 -0.30799 0.00001 -0.00022 0.00375 0.00353 -0.30446 D76 2.83185 0.00001 -0.00028 0.00470 0.00441 2.83626 D77 3.12693 0.00002 -0.00010 0.00216 0.00206 3.12899 D78 -0.03350 0.00002 -0.00028 0.00481 0.00453 -0.02898 D79 -0.01292 0.00002 -0.00004 0.00121 0.00118 -0.01174 D80 3.10984 0.00002 -0.00021 0.00386 0.00365 3.11348 D81 -3.13055 -0.00002 0.00011 -0.00230 -0.00218 -3.13274 D82 0.00351 -0.00003 0.00017 -0.00358 -0.00341 0.00010 D83 0.00931 -0.00002 0.00005 -0.00137 -0.00131 0.00800 D84 -3.13981 -0.00003 0.00011 -0.00264 -0.00254 3.14084 D85 0.00742 -0.00000 -0.00002 0.00020 0.00018 0.00760 D86 3.13961 -0.00001 -0.00007 0.00073 0.00066 3.14026 D87 -3.11553 -0.00000 0.00016 -0.00245 -0.00229 -3.11781 D88 0.01666 -0.00001 0.00011 -0.00192 -0.00181 0.01485 D89 3.13988 -0.00003 0.00005 -0.00189 -0.00184 3.13804 D90 0.00176 -0.00002 0.00006 -0.00150 -0.00143 0.00033 D91 0.00764 -0.00003 0.00010 -0.00239 -0.00228 0.00536 D92 -3.13048 -0.00001 0.00011 -0.00199 -0.00188 -3.13236 D93 3.13976 0.00004 -0.00004 0.00174 0.00170 3.14146 D94 0.00189 0.00003 -0.00011 0.00265 0.00254 0.00443 D95 -0.00531 0.00002 -0.00005 0.00135 0.00130 -0.00401 D96 3.14001 0.00001 -0.00012 0.00226 0.00214 -3.14104 D97 -0.00030 -0.00000 -0.00001 0.00009 0.00008 -0.00022 D98 -3.13431 0.00001 -0.00006 0.00136 0.00129 -3.13302 D99 3.13755 0.00000 0.00006 -0.00081 -0.00075 3.13680 D100 0.00354 0.00002 0.00001 0.00045 0.00046 0.00400 D101 -3.10729 -0.00003 0.00017 -0.00538 -0.00522 -3.11251 D102 0.02804 -0.00011 -0.00020 -0.00267 -0.00288 0.02517 D103 -0.00133 0.00021 -0.00003 0.00857 0.00854 0.00722 D104 3.13401 0.00013 -0.00040 0.01128 0.01089 -3.13829 D105 -0.02260 -0.00017 -0.00024 0.00070 0.00046 -0.02214 D106 3.10413 0.00008 -0.00017 0.00680 0.00662 3.11074 D107 -3.12808 -0.00041 -0.00003 -0.01351 -0.01353 3.14158 D108 -0.00135 -0.00016 0.00004 -0.00741 -0.00737 -0.00873 D109 3.14103 -0.00007 0.00007 -0.00366 -0.00359 3.13744 D110 0.00310 -0.00011 0.00001 -0.00424 -0.00424 -0.00114 D111 0.00572 0.00001 0.00044 -0.00639 -0.00595 -0.00024 D112 -3.13221 -0.00003 0.00038 -0.00698 -0.00660 -3.13881 D113 -3.14002 -0.00008 -0.00005 -0.00242 -0.00247 3.14069 D114 0.00024 0.00001 -0.00009 0.00158 0.00149 0.00172 D115 -0.00210 -0.00004 0.00001 -0.00184 -0.00183 -0.00393 D116 3.13816 0.00005 -0.00004 0.00216 0.00213 3.14029 D117 -0.00059 0.00009 -0.00000 0.00319 0.00319 0.00260 D118 3.13975 0.00013 0.00003 0.00441 0.00444 -3.13900 D119 -3.14082 -0.00000 0.00004 -0.00088 -0.00083 3.14153 D120 -0.00048 0.00004 0.00007 0.00034 0.00041 -0.00007 D121 3.12926 0.00025 0.00005 0.00749 0.00754 3.13679 D122 0.00234 0.00002 -0.00002 0.00150 0.00148 0.00382 D123 -0.01112 0.00021 0.00002 0.00631 0.00633 -0.00479 D124 -3.13803 -0.00003 -0.00005 0.00032 0.00027 -3.13777 Item Value Threshold Converged? Maximum Force 0.002379 0.000002 NO RMS Force 0.000550 0.000001 NO Maximum Displacement 0.298986 0.000006 NO RMS Displacement 0.067936 0.000004 NO Predicted change in Energy=-3.083248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977465 7.865928 6.603618 2 9 0 -2.042760 10.754937 2.946129 3 9 0 2.302463 9.688278 -0.105729 4 8 0 1.122126 8.339901 4.355053 5 7 0 1.195430 11.084708 5.071247 6 7 0 2.269313 10.773837 5.826695 7 7 0 2.760752 12.472498 4.427395 8 7 0 -0.477038 7.350894 6.480500 9 7 0 3.685897 4.369232 12.133518 10 6 0 3.181835 11.630403 5.408763 11 6 0 1.507177 12.094317 4.240721 12 6 0 -0.029410 10.310413 5.159529 13 6 0 -0.024906 9.129000 4.153922 14 6 0 -1.317816 8.274879 4.334822 15 6 0 -1.306024 7.052317 3.407399 16 6 0 -1.457507 7.824693 5.767189 17 6 0 -2.217001 7.204567 7.992814 18 6 0 -0.886809 7.001074 7.753076 19 6 0 2.920947 4.818153 11.388505 20 6 0 0.094730 6.446031 8.702666 21 6 0 -0.178523 6.402782 10.077067 22 6 0 0.742834 5.865952 10.962069 23 6 0 1.959794 5.372075 10.474406 24 6 0 2.250073 5.417373 9.105818 25 6 0 1.318452 5.952859 8.229424 26 6 0 0.053771 9.676589 2.733377 27 6 0 1.160475 9.413959 1.926075 28 6 0 1.221839 9.953133 0.650370 29 6 0 0.219380 10.753910 0.126709 30 6 0 -0.891992 11.017557 0.920614 31 6 0 -0.952957 10.477222 2.194494 32 1 0 4.177862 11.654063 5.828489 33 1 0 0.797285 12.517934 3.543465 34 1 0 1.004938 7.887426 5.210071 35 1 0 -2.177780 8.904011 4.092167 36 1 0 -2.784923 6.987501 8.885637 37 1 0 -1.109323 6.803801 10.462938 38 1 0 0.529275 5.834992 12.024404 39 1 0 3.194115 5.032488 8.736672 40 1 0 1.531300 5.984753 7.167212 41 1 0 1.967647 8.795438 2.296465 42 1 0 0.309465 11.155404 -0.875547 43 1 0 -1.709651 11.634359 0.567051 44 1 0 -0.880479 10.968236 4.981393 45 1 0 -0.084377 9.929210 6.180218 46 1 0 -0.428335 6.436410 3.614536 47 1 0 -2.203938 6.451870 3.565352 48 1 0 -1.279520 7.365648 2.361182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753659 0.000000 3 F 8.730060 5.415955 0.000000 4 O 4.699717 4.223029 4.807275 0.000000 5 N 5.488330 3.887256 5.475092 2.837653 0.000000 6 N 6.048820 5.185750 6.031020 3.066891 1.349284 7 N 7.673563 5.312052 5.339581 4.446199 2.188776 8 N 2.555887 5.150804 7.521131 2.837778 4.327183 9 N 9.338473 12.569919 13.416606 9.101849 10.058614 10 C 7.316825 5.841866 5.912256 4.022451 2.087463 11 C 6.601103 4.008985 5.031216 3.775841 1.343975 12 C 4.092912 3.024950 5.792032 2.419945 1.451744 13 C 4.039055 2.859051 4.886110 1.406702 2.481029 14 C 2.840618 2.933377 5.901069 2.440892 3.841077 15 C 3.697499 3.803281 5.684324 2.907203 5.028503 16 C 1.735393 4.109407 7.218136 2.985644 4.260295 17 C 1.716266 6.172886 9.601082 5.066760 5.935970 18 C 2.537729 6.207613 8.896817 4.168314 5.310744 19 C 8.183846 11.452402 12.498722 8.068947 9.063932 20 C 3.982524 7.501550 9.642306 4.852218 5.993002 21 C 4.694648 8.559609 10.983584 6.179446 6.990451 22 C 6.069319 9.793723 11.812653 7.065192 7.883022 23 C 6.751209 10.083184 11.431810 6.852456 7.900161 24 C 6.291548 9.211937 10.153619 5.690624 7.036243 25 C 4.975739 7.891192 9.186752 4.554917 6.027031 26 C 5.238860 2.367180 3.621778 2.357530 2.958348 27 C 6.434155 3.619316 2.346831 2.656126 3.561563 28 C 7.578373 4.070750 1.345207 4.041922 4.563476 29 C 7.778856 3.614748 2.351348 4.951897 5.050798 30 C 6.824844 2.344344 3.609003 4.798113 4.646461 31 C 5.509797 1.352683 4.063400 3.679963 3.641472 32 H 8.133234 6.914663 6.526590 4.742595 3.129293 33 H 6.727141 3.395707 4.856865 4.268508 2.132317 34 H 4.219238 4.757785 5.760587 0.974434 3.205959 35 H 2.832754 2.181184 6.189506 3.358081 4.134318 36 H 2.452818 7.072633 10.678032 6.133531 6.868762 37 H 4.417286 8.543138 11.474198 6.681708 7.260054 38 H 6.768075 10.641254 12.850375 8.089807 8.737829 39 H 7.118055 9.679962 10.032920 5.867768 7.352513 40 H 4.917868 7.303842 8.197955 3.690852 5.524077 41 H 6.623420 4.510550 2.584531 2.271608 3.679197 42 H 8.806956 4.505391 2.591741 5.995553 6.012845 43 H 7.228316 2.558193 4.509648 5.763798 5.387894 44 H 4.080842 2.353444 6.135815 3.363164 2.081115 45 H 3.578597 3.869938 6.728163 2.704215 2.050097 46 H 4.180455 4.658628 5.645553 2.564287 5.134715 47 H 3.439326 4.350379 6.652730 3.905251 5.940254 48 H 4.596908 3.523063 4.930605 3.269953 5.225059 6 7 8 9 10 6 N 0.000000 7 N 2.254995 0.000000 8 N 4.436941 6.397605 0.000000 9 N 9.099544 11.220657 7.627381 0.000000 10 C 1.319495 1.359970 5.731506 9.909643 0.000000 11 C 2.199962 1.322619 5.608367 11.256998 2.093805 12 C 2.438032 3.604946 3.271711 9.886236 3.480888 13 C 3.281326 4.360465 2.962946 10.004969 4.256152 14 C 4.619305 5.853486 2.482859 10.055391 5.714871 15 C 5.699627 6.852549 3.196923 10.404969 6.716041 16 C 4.752913 6.418010 1.301776 8.883973 6.011272 17 C 6.128521 8.077211 2.309974 7.747823 7.443975 18 C 5.282594 7.368945 1.381932 6.857442 6.593964 19 C 8.174872 10.347546 6.484565 1.158328 9.068193 20 C 5.632932 7.855184 2.466519 5.383337 6.874425 21 C 6.569908 8.797703 3.731396 4.826807 7.772586 22 C 7.265641 9.508965 4.876228 3.503439 8.367606 23 C 7.132745 9.360762 5.079877 2.595724 8.143757 24 C 6.280504 8.480756 4.250638 3.511005 7.289591 25 C 5.469834 7.683837 2.870021 4.832662 6.607786 26 C 3.959949 4.244355 4.442020 11.389601 4.556299 27 C 4.277105 4.262880 5.261223 11.662715 4.596480 28 C 5.344633 4.793889 6.606682 13.004392 5.412681 29 C 6.057431 5.282804 7.241283 14.033685 6.119189 30 C 5.841480 5.268482 6.673001 13.816169 6.092218 31 C 4.864555 4.770599 5.326376 12.554311 5.362635 32 H 2.101751 2.154321 6.372634 9.646978 1.081110 33 H 3.228294 2.153741 6.078518 12.187471 3.154858 34 H 3.210956 4.971755 2.024379 8.215799 4.334539 35 H 5.126546 6.102096 3.317956 10.936647 6.155656 36 H 7.017034 8.984188 3.353069 7.699063 8.321502 37 H 6.976469 9.139988 4.069263 5.631350 8.200903 38 H 8.113662 10.332014 5.834851 3.482043 9.186379 39 H 6.502793 8.608799 4.893125 3.495758 7.389696 40 H 5.027622 7.149055 2.524151 5.649459 6.139200 41 H 4.058028 4.323268 5.056614 10.922971 4.381515 42 H 6.993330 5.988718 8.318913 15.056169 6.925943 43 H 6.651053 5.965672 7.405153 14.685951 6.882501 44 H 3.267035 3.978478 3.936400 10.749490 4.138056 45 H 2.525516 4.199460 2.625274 8.976085 3.762624 46 H 5.566348 6.874981 3.008721 9.683655 6.574962 47 H 6.618387 7.851065 3.505498 10.603820 7.695577 48 H 6.018285 6.831761 4.196782 11.363645 6.883282 11 12 13 14 15 11 C 0.000000 12 C 2.527374 0.000000 13 C 3.338849 1.551452 0.000000 14 C 4.751584 2.546278 1.560085 0.000000 15 C 5.833548 3.913425 2.551700 1.534572 0.000000 16 C 5.417485 2.930446 2.521149 1.507930 2.487593 17 C 7.201205 4.739128 4.821391 3.915993 4.677509 18 C 6.633923 4.291078 4.269058 3.673255 4.366151 19 C 10.297190 8.813040 8.921919 8.925834 9.303592 20 C 7.335332 5.244300 5.282396 4.941460 5.510857 21 C 8.324547 6.282833 6.522231 6.146227 6.795412 22 C 9.195285 7.349766 7.588660 7.346401 7.916964 23 C 9.178901 7.522767 7.615906 7.540788 7.964381 24 C 8.294736 6.686634 6.593403 6.607387 6.913092 25 C 7.325495 5.498115 5.338745 5.244960 5.598983 26 C 3.198418 2.508957 1.524464 2.531930 3.031526 27 C 3.558385 3.560151 2.539612 3.638887 3.722270 28 C 4.190072 4.693164 3.808995 4.779286 4.733501 29 C 4.514444 5.058445 4.349535 5.120233 5.176058 30 C 4.235390 4.383207 3.843536 4.400049 4.698793 31 C 3.585290 3.110016 2.553104 3.092643 3.650448 32 H 3.138055 4.466994 5.181059 6.622115 7.557165 33 H 1.081464 2.858013 3.540273 4.806602 5.857935 34 H 4.346241 2.635013 1.928090 2.512243 3.047553 35 H 4.876374 2.780777 2.165479 1.092806 2.158156 36 H 8.128772 5.702498 5.881568 4.951733 5.674719 37 H 8.576224 6.448929 6.810741 6.305659 7.062654 38 H 10.035993 8.213892 8.549975 8.276137 8.893985 39 H 8.539834 7.144477 6.938666 7.088504 7.261687 40 H 6.774342 5.017763 4.624714 4.624346 4.829731 41 H 3.856781 3.805328 2.744390 3.901301 3.871636 42 H 5.337815 6.103359 5.432650 6.171987 6.147256 43 H 4.904630 5.066250 4.688372 5.063175 5.406071 44 H 2.741816 1.090313 2.190777 2.804192 4.241812 45 H 3.313967 1.090936 2.179391 2.768333 4.178212 46 H 6.012505 4.189755 2.775559 2.165631 1.092055 47 H 6.787172 4.707263 3.501659 2.168099 1.091666 48 H 5.801608 4.250313 2.810228 2.173344 1.092451 16 17 18 19 20 16 C 0.000000 17 C 2.432035 0.000000 18 C 2.224364 1.366856 0.000000 19 C 7.733650 6.604862 5.699166 0.000000 20 C 3.595438 2.534437 1.474182 4.225070 0.000000 21 C 4.715154 3.023634 2.502110 3.719897 1.401969 22 C 5.972014 4.401022 3.773841 2.454365 2.421040 23 C 6.312779 5.192489 4.261739 1.437436 2.787634 24 C 5.539656 4.938379 3.765375 2.453527 2.422018 25 C 4.155998 3.757950 2.487738 3.719589 1.401667 26 C 3.862317 6.239309 5.765453 10.331327 6.787532 27 C 4.912611 7.286568 6.630786 10.665752 7.474395 28 C 6.155565 8.561058 7.975555 12.023415 8.854920 29 C 6.573224 8.967129 8.571401 13.013828 9.597937 30 C 5.831250 8.143130 7.925573 12.749426 9.079251 31 C 4.478239 6.777064 6.556357 11.470049 7.726866 32 H 6.813605 8.085579 7.141795 8.900746 7.215015 33 H 5.661762 7.557413 7.140921 11.195589 7.998684 34 H 2.525461 4.311711 3.291080 7.159929 3.886428 35 H 2.118824 4.254961 4.323196 9.794273 5.697601 36 H 3.491081 1.080178 2.210365 6.597527 2.935825 37 H 4.818040 2.736617 2.726129 4.587216 2.162476 38 H 6.859953 5.066703 4.648578 2.675523 3.405310 39 H 6.184806 5.878046 4.636457 2.674468 3.406676 40 H 3.778679 4.027323 2.687638 4.594713 2.152703 41 H 4.971916 7.245036 6.414224 9.969592 7.075800 42 H 7.638178 10.031948 9.651045 14.049469 10.675508 43 H 6.451244 8.661548 8.589723 13.601726 9.816454 44 H 3.291245 5.002014 4.839487 9.660509 5.937107 45 H 2.546580 3.906055 3.419322 7.891840 4.304342 46 H 2.760514 4.791525 4.201971 8.618064 5.114954 47 H 2.699979 4.491007 4.424193 9.493955 5.628135 48 H 3.441407 5.711400 5.418455 10.277461 6.553524 21 22 23 24 25 21 C 0.000000 22 C 1.385754 0.000000 23 C 2.406789 1.400971 0.000000 24 C 2.795073 2.432829 1.399766 0.000000 25 C 2.420154 2.793964 2.405945 1.386625 0.000000 26 C 8.043727 9.094346 9.060093 7.973246 6.758115 27 C 8.791972 9.716582 9.489451 8.289067 7.192801 28 C 10.169986 11.102505 10.864729 9.650128 8.570507 29 C 10.867394 11.898368 11.792710 10.640805 9.482196 30 C 10.278415 11.403619 11.457709 10.403470 9.162747 31 C 8.907063 10.050368 10.153993 9.144828 7.877153 32 H 8.037689 8.464944 8.122052 7.304351 6.815016 33 H 9.001957 9.964312 10.022608 9.136100 8.082700 34 H 5.224213 6.102503 5.912019 4.777905 3.599630 35 H 6.787650 8.059487 8.386122 7.543157 6.168454 36 H 2.924845 4.244350 5.257958 5.278727 4.282380 37 H 1.084482 2.135224 3.386658 3.879368 3.406872 38 H 2.148368 1.084030 2.159438 3.413750 3.877958 39 H 3.879311 3.414064 2.158376 1.084261 2.149999 40 H 3.400808 3.877722 3.390650 2.144002 1.083797 41 H 8.418350 9.229017 8.865562 7.606470 6.610728 42 H 11.949280 12.972867 12.844918 11.675556 10.534944 43 H 10.961484 12.138599 12.281559 11.280109 10.008037 44 H 6.877645 8.027261 8.340105 7.591002 6.367025 45 H 5.256424 6.329332 6.586817 5.862206 4.688128 46 H 6.467445 7.462124 7.341238 6.194068 4.958052 47 H 6.819614 7.983620 8.138651 7.183673 5.865987 48 H 7.853291 8.961822 8.960574 7.857730 6.571278 26 27 28 29 30 26 C 0.000000 27 C 1.394813 0.000000 28 C 2.404117 1.386325 0.000000 29 C 2.825379 2.432868 1.385781 0.000000 30 C 2.445154 2.791971 2.382081 1.391022 0.000000 31 C 1.394601 2.381002 2.718221 2.393045 1.385081 32 H 5.522521 5.417704 6.200334 6.999297 7.084899 33 H 3.046686 3.518880 3.889531 3.888442 3.461811 34 H 3.199973 3.624792 5.010495 5.888497 5.638750 35 H 2.724520 4.011976 4.950155 4.989325 4.022323 36 H 7.289697 8.359986 9.626460 9.996524 9.125028 37 H 8.327773 9.211022 10.565940 11.144794 10.433548 38 H 10.065145 10.732365 12.116409 12.878157 12.335847 39 H 8.213950 8.349683 9.669068 10.757099 10.658709 40 H 5.955807 6.274272 7.636297 8.604341 8.379824 41 H 2.151799 1.082258 2.146186 3.405861 3.874056 42 H 3.908531 3.406749 2.146231 1.083435 2.165339 43 H 3.411083 3.874887 3.380399 2.165699 1.083521 44 H 2.755858 3.989516 4.920156 4.982327 4.061095 45 H 3.458845 4.462383 5.682076 6.116973 5.431406 46 H 3.392289 3.773727 4.886378 5.587958 5.334707 47 H 4.023462 4.772890 5.700167 6.016999 5.437035 48 H 2.693816 3.215350 3.984815 4.326649 3.944852 31 32 33 34 35 31 C 0.000000 32 H 6.396576 0.000000 33 H 3.007919 4.170841 0.000000 34 H 4.431038 4.963611 4.925677 0.000000 35 H 2.752517 7.139452 4.713017 3.523187 0.000000 36 H 7.765671 8.922070 8.482730 5.355623 5.197979 37 H 9.049068 8.541515 9.174180 5.765150 6.792584 38 H 10.971528 9.250034 10.800919 7.132592 8.925659 39 H 9.468021 7.298667 9.420515 5.037865 8.088100 40 H 7.147149 6.398245 7.506849 2.779861 5.633404 41 H 3.371753 5.052918 4.096551 3.200061 4.518948 42 H 3.388037 7.756111 4.649960 6.942485 5.994443 43 H 2.135444 7.895944 3.990548 6.554855 4.483346 44 H 2.830752 5.174432 2.698906 3.619182 2.595137 45 H 4.115913 4.611454 3.798853 2.509317 3.129428 46 H 4.315079 7.303597 6.204203 2.589488 3.062310 47 H 4.432568 8.538850 6.767936 3.881083 2.508229 48 H 3.133100 7.758591 5.679522 3.688790 2.483896 36 37 38 39 40 36 H 0.000000 37 H 2.308518 0.000000 38 H 4.707870 2.462066 0.000000 39 H 6.292309 4.963580 4.307501 0.000000 40 H 4.752712 4.301806 4.961733 2.476885 0.000000 41 H 8.323025 8.951293 10.269661 7.559119 5.640437 42 H 11.055649 12.227455 13.955781 11.756107 9.639217 43 H 9.588971 11.028293 13.035197 11.591993 9.272753 44 H 5.892052 6.887831 8.828453 8.120193 5.952276 45 H 4.823473 5.400036 7.161962 6.423539 4.375307 46 H 5.800148 6.891975 8.485552 6.428795 4.082361 47 H 5.378650 6.992762 8.911035 7.608952 5.209952 48 H 6.706545 8.122997 9.949497 8.130431 5.736333 41 42 43 44 45 41 H 0.000000 42 H 4.287268 0.000000 43 H 4.957102 2.527314 0.000000 44 H 4.476797 5.979528 4.540668 0.000000 45 H 4.536493 7.172341 6.087420 1.774974 0.000000 46 H 3.611517 6.555463 6.160163 4.755016 4.347491 47 H 4.950202 6.939886 6.007688 4.914700 4.839623 48 H 3.548603 5.231017 4.650356 4.472514 4.752394 46 47 48 46 H 0.000000 47 H 1.776351 0.000000 48 H 1.777329 1.771881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384173 0.0727146 0.0646945 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8250632196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.030270 0.003336 -0.002671 Rot= 1.000000 0.000040 0.000642 -0.000594 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3495 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2772 374. Error on total polarization charges = 0.01040 SCF Done: E(RM062X) = -1794.88183889 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000159243 0.000509437 -0.000364671 2 9 -0.000124768 0.001578613 0.000285483 3 9 -0.001023731 0.000247075 0.000528899 4 8 -0.001102888 -0.000091189 0.001157780 5 7 0.001135928 -0.000786710 0.001242481 6 7 -0.000511016 -0.001965730 0.001292978 7 7 -0.001006328 0.000742422 -0.000925308 8 7 -0.000331029 -0.000186707 -0.000921990 9 7 -0.000292843 0.000476127 -0.000912099 10 6 -0.003402391 0.000332908 -0.001589831 11 6 0.002453951 0.001090367 0.000385858 12 6 0.002020225 0.000231495 -0.000423607 13 6 -0.000516558 -0.000076622 0.000144416 14 6 -0.000078299 -0.000104119 0.000735881 15 6 0.000195718 -0.000000546 0.000317771 16 6 -0.000208910 -0.000831706 0.000064692 17 6 0.000052139 -0.000038024 -0.000175786 18 6 0.000769539 -0.000260653 -0.000144027 19 6 0.000321033 -0.000811841 0.001715706 20 6 0.000460685 -0.000117035 0.000143451 21 6 0.000543351 -0.000352884 -0.000926559 22 6 0.000590131 -0.000145871 -0.000794063 23 6 0.000290806 0.000122028 -0.000260212 24 6 -0.000926520 0.000272077 0.000707830 25 6 -0.000840229 0.000297688 0.000259613 26 6 -0.000214119 -0.001162040 -0.000450128 27 6 -0.000017172 0.000150926 0.000443502 28 6 0.000904281 -0.000033737 -0.000467768 29 6 0.000241618 -0.000175218 -0.000141464 30 6 0.000009581 -0.000118095 0.000252118 31 6 0.000221823 0.000147089 -0.000182217 32 1 -0.000371874 -0.000066556 -0.000155636 33 1 0.000354636 0.000039525 -0.000339632 34 1 0.000431437 0.000715849 -0.000004415 35 1 0.000306757 -0.000519073 0.000368399 36 1 0.000169900 -0.000012587 -0.000188795 37 1 -0.000112572 0.000166614 -0.000125539 38 1 0.000354065 -0.000128938 0.000027735 39 1 -0.000020204 0.000028510 0.000328378 40 1 -0.000225900 0.000161991 0.000002648 41 1 0.000106756 0.000021350 0.000175307 42 1 0.000113159 -0.000065888 0.000106298 43 1 -0.000098250 -0.000017484 0.000082429 44 1 -0.000744454 0.000637603 -0.000947672 45 1 0.000397143 0.000191042 -0.000111430 46 1 -0.000183245 0.000009057 -0.000219804 47 1 -0.000201732 -0.000208354 -0.000020236 48 1 0.000269614 0.000107814 0.000023233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402391 RMS 0.000673958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002987844 RMS 0.000636944 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= 1.50D-04 DEPred=-3.08D-04 R=-4.85D-01 Trust test=-4.85D-01 RLast= 2.23D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00238 0.00293 0.00309 0.00566 0.00729 Eigenvalues --- 0.01057 0.01106 0.01212 0.01323 0.01500 Eigenvalues --- 0.01576 0.01691 0.01706 0.01750 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 --- 0.02509 0.02548 0.02611 0.04244 0.04516 Eigenvalues --- 0.04770 0.05339 0.05416 0.05587 0.05656 Eigenvalues --- 0.05823 0.06460 0.07351 0.09377 0.12596 Eigenvalues --- 0.15052 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 0.16657 Eigenvalues --- 0.17358 0.17669 0.19304 0.21926 0.22069 Eigenvalues --- 0.22374 0.22750 0.23353 0.23529 0.23715 Eigenvalues --- 0.23753 0.24426 0.24638 0.24854 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26402 0.27230 0.28129 0.29007 0.29074 Eigenvalues --- 0.30657 0.31490 0.32995 0.33678 0.34514 Eigenvalues --- 0.34535 0.34545 0.34633 0.34819 0.34832 Eigenvalues --- 0.35271 0.35381 0.35493 0.35501 0.35530 Eigenvalues --- 0.35549 0.35606 0.35720 0.35785 0.36028 Eigenvalues --- 0.36175 0.38237 0.39818 0.41888 0.42559 Eigenvalues --- 0.43072 0.43159 0.44542 0.45768 0.46283 Eigenvalues --- 0.46728 0.46802 0.46878 0.47054 0.47255 Eigenvalues --- 0.47807 0.48048 0.48227 0.49578 0.52300 Eigenvalues --- 0.52383 0.53759 0.54199 0.56308 0.59863 Eigenvalues --- 0.62956 0.64861 1.29538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.44476049D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38976 0.32577 0.28448 Iteration 1 RMS(Cart)= 0.10106494 RMS(Int)= 0.00109121 Iteration 2 RMS(Cart)= 0.00304304 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27942 -0.00048 0.00244 -0.00493 -0.00249 3.27693 R2 3.24327 0.00050 0.00157 -0.00183 -0.00027 3.24301 R3 2.55620 0.00058 0.00219 -0.00310 -0.00091 2.55529 R4 2.54207 -0.00117 -0.00507 0.00754 0.00247 2.54454 R5 2.65828 -0.00073 -0.00443 0.00664 0.00221 2.66049 R6 1.84141 -0.00039 -0.00250 0.00412 0.00163 1.84304 R7 2.54978 -0.00180 -0.00095 -0.00006 -0.00101 2.54877 R8 2.53974 0.00140 0.00349 -0.00440 -0.00091 2.53884 R9 2.74340 -0.00145 -0.00560 0.00790 0.00230 2.74570 R10 2.49348 -0.00004 -0.00039 0.00059 0.00020 2.49368 R11 2.56997 -0.00022 -0.00043 0.00044 0.00001 2.56998 R12 2.49939 -0.00299 -0.00492 0.00575 0.00083 2.50022 R13 2.46000 -0.00055 -0.00183 0.00293 0.00111 2.46111 R14 2.61147 -0.00059 -0.00082 0.00089 0.00007 2.61154 R15 2.18892 -0.00097 -0.00085 0.00107 0.00022 2.18914 R16 2.04300 -0.00040 -0.00064 0.00048 -0.00017 2.04284 R17 2.04367 -0.00000 0.00030 -0.00055 -0.00025 2.04342 R18 2.93182 -0.00070 -0.00091 0.00091 -0.00000 2.93182 R19 2.06039 0.00112 0.00139 -0.00102 0.00037 2.06076 R20 2.06157 -0.00019 0.00085 -0.00166 -0.00081 2.06076 R21 2.94813 0.00021 -0.00052 0.00221 0.00168 2.94982 R22 2.88082 -0.00038 0.00034 -0.00192 -0.00158 2.87924 R23 2.89992 0.00001 -0.00005 0.00010 0.00005 2.89998 R24 2.84957 -0.00126 -0.00193 0.00257 0.00064 2.85021 R25 2.06510 -0.00062 0.00060 -0.00141 -0.00081 2.06429 R26 2.06369 -0.00020 -0.00042 0.00045 0.00003 2.06372 R27 2.06295 0.00028 0.00057 -0.00054 0.00003 2.06298 R28 2.06443 0.00001 -0.00002 0.00001 -0.00001 2.06442 R29 2.58298 0.00031 -0.00001 0.00006 0.00005 2.58303 R30 2.04124 -0.00024 -0.00048 0.00046 -0.00002 2.04122 R31 2.78580 0.00021 -0.00001 0.00032 0.00032 2.78612 R32 2.71636 0.00066 0.00111 -0.00106 0.00004 2.71640 R33 2.64934 -0.00087 -0.00161 0.00177 0.00016 2.64949 R34 2.64877 -0.00122 -0.00183 0.00183 -0.00001 2.64876 R35 2.61870 0.00033 -0.00012 0.00054 0.00042 2.61911 R36 2.04937 0.00011 0.00052 -0.00073 -0.00020 2.04917 R37 2.64745 -0.00109 -0.00131 0.00105 -0.00027 2.64719 R38 2.04852 -0.00004 0.00015 -0.00032 -0.00017 2.04835 R39 2.64517 -0.00070 -0.00111 0.00111 -0.00000 2.64517 R40 2.62034 0.00046 0.00012 0.00028 0.00040 2.62074 R41 2.04896 -0.00014 0.00001 -0.00022 -0.00021 2.04875 R42 2.04808 -0.00004 0.00006 -0.00014 -0.00008 2.04800 R43 2.63582 -0.00033 -0.00054 0.00038 -0.00016 2.63566 R44 2.63541 0.00071 0.00011 0.00029 0.00040 2.63582 R45 2.61977 -0.00018 0.00055 -0.00115 -0.00060 2.61918 R46 2.04517 0.00013 0.00006 0.00011 0.00017 2.04534 R47 2.61875 -0.00036 0.00024 -0.00072 -0.00048 2.61827 R48 2.62865 0.00019 0.00001 0.00023 0.00025 2.62890 R49 2.04739 -0.00011 -0.00010 0.00002 -0.00008 2.04731 R50 2.61742 -0.00021 -0.00055 0.00073 0.00019 2.61761 R51 2.04756 0.00004 0.00016 -0.00022 -0.00006 2.04750 A1 1.56369 -0.00079 -0.00161 0.00190 0.00030 1.56398 A2 1.86280 0.00012 0.00657 -0.01030 -0.00373 1.85907 A3 1.91182 0.00110 0.00028 0.00193 0.00221 1.91403 A4 2.11130 -0.00070 -0.00442 0.00556 0.00114 2.11244 A5 2.25744 -0.00040 0.00371 -0.00672 -0.00300 2.25444 A6 1.79621 -0.00257 -0.00281 -0.00075 -0.00356 1.79266 A7 1.79083 -0.00156 -0.00119 -0.00211 -0.00330 1.78753 A8 1.95346 0.00007 0.00061 -0.00020 0.00042 1.95388 A9 2.00027 0.00263 0.00312 0.00093 0.00405 2.00432 A10 2.12749 -0.00136 -0.00131 -0.00104 -0.00235 2.12514 A11 2.15539 -0.00127 -0.00181 0.00011 -0.00170 2.15370 A12 1.92562 0.00041 0.00058 0.00001 0.00059 1.92621 A13 2.14173 0.00019 -0.00006 0.00104 0.00099 2.14271 A14 2.21573 -0.00059 -0.00046 -0.00118 -0.00163 2.21410 A15 1.94365 0.00045 -0.00098 0.00321 0.00224 1.94589 A16 1.90376 -0.00009 0.00336 -0.00655 -0.00319 1.90057 A17 1.86061 -0.00034 -0.00209 0.00181 -0.00029 1.86032 A18 1.93457 -0.00062 -0.00360 0.00431 0.00071 1.93527 A19 1.91824 0.00026 0.00143 -0.00164 -0.00022 1.91802 A20 1.90112 0.00036 0.00206 -0.00138 0.00067 1.90179 A21 1.91437 0.00015 0.00156 -0.00283 -0.00127 1.91310 A22 1.93058 -0.00125 -0.00271 0.00472 0.00202 1.93259 A23 1.86779 0.00045 -0.00079 -0.00110 -0.00190 1.86589 A24 1.91701 0.00147 0.00263 0.00044 0.00307 1.92008 A25 1.90775 -0.00171 -0.00299 0.00193 -0.00106 1.90669 A26 1.92568 0.00084 0.00218 -0.00322 -0.00104 1.92463 A27 1.93877 0.00021 -0.00199 0.00212 0.00014 1.93890 A28 1.92876 -0.00003 -0.00265 0.00696 0.00432 1.93308 A29 1.88728 0.00004 0.00164 -0.00261 -0.00098 1.88630 A30 1.91446 -0.00085 -0.00163 -0.00077 -0.00238 1.91207 A31 1.90763 -0.00007 0.00247 -0.00500 -0.00254 1.90509 A32 1.88588 0.00073 0.00237 -0.00094 0.00142 1.88730 A33 1.91863 0.00028 -0.00258 0.00469 0.00210 1.92074 A34 1.92243 0.00015 0.00236 -0.00307 -0.00071 1.92171 A35 1.92886 -0.00025 -0.00042 -0.00018 -0.00059 1.92827 A36 1.90012 -0.00014 0.00102 -0.00170 -0.00068 1.89944 A37 1.90066 -0.00013 -0.00155 0.00175 0.00021 1.90086 A38 1.89260 0.00009 0.00118 -0.00154 -0.00035 1.89225 A39 1.98692 0.00080 0.00063 -0.00072 -0.00010 1.98682 A40 2.13161 0.00138 -0.00142 0.00372 0.00227 2.13388 A41 2.16444 -0.00218 0.00086 -0.00334 -0.00250 2.16194 A42 1.92475 0.00050 0.00071 -0.00017 0.00053 1.92528 A43 2.11007 -0.00019 0.00167 -0.00309 -0.00141 2.10865 A44 2.24813 -0.00031 -0.00242 0.00331 0.00089 2.24903 A45 1.99588 -0.00057 -0.00034 -0.00084 -0.00118 1.99469 A46 2.08409 0.00038 -0.00011 0.00105 0.00094 2.08504 A47 2.20314 0.00019 0.00043 -0.00020 0.00024 2.20337 A48 2.10985 0.00020 0.00125 -0.00172 -0.00047 2.10938 A49 2.09011 0.00028 -0.00004 0.00068 0.00063 2.09074 A50 2.08323 -0.00048 -0.00121 0.00104 -0.00017 2.08306 A51 2.10418 0.00036 0.00079 -0.00064 0.00014 2.10432 A52 2.09982 -0.00037 -0.00191 0.00225 0.00035 2.10017 A53 2.07907 0.00001 0.00108 -0.00157 -0.00049 2.07858 A54 2.08496 0.00034 0.00162 -0.00202 -0.00040 2.08456 A55 2.10127 0.00021 0.00197 -0.00251 -0.00054 2.10073 A56 2.09692 -0.00055 -0.00360 0.00454 0.00094 2.09786 A57 2.08900 0.00016 0.00100 -0.00121 -0.00021 2.08879 A58 2.08928 0.00070 0.00251 -0.00301 -0.00050 2.08879 A59 2.10490 -0.00085 -0.00351 0.00422 0.00071 2.10560 A60 2.08418 0.00060 0.00270 -0.00331 -0.00060 2.08357 A61 2.09664 -0.00060 -0.00356 0.00444 0.00088 2.09753 A62 2.10236 0.00000 0.00086 -0.00114 -0.00028 2.10207 A63 2.10488 0.00003 -0.00040 0.00073 0.00033 2.10521 A64 2.08519 -0.00029 -0.00234 0.00315 0.00080 2.08600 A65 2.09308 0.00026 0.00275 -0.00389 -0.00114 2.09195 A66 2.10906 -0.00166 -0.00201 0.00046 -0.00153 2.10754 A67 2.12825 0.00152 0.00086 0.00055 0.00143 2.12968 A68 2.04566 0.00013 0.00090 -0.00091 0.00000 2.04566 A69 2.08805 0.00010 0.00040 -0.00070 -0.00030 2.08775 A70 2.09589 -0.00015 -0.00193 0.00286 0.00093 2.09682 A71 2.09924 0.00005 0.00151 -0.00214 -0.00062 2.09862 A72 2.06713 0.00018 0.00220 -0.00334 -0.00114 2.06599 A73 2.07429 -0.00017 -0.00050 0.00059 0.00009 2.07438 A74 2.14177 -0.00001 -0.00170 0.00275 0.00105 2.14282 A75 2.06214 0.00005 0.00132 -0.00213 -0.00081 2.06133 A76 2.09851 -0.00015 -0.00292 0.00450 0.00158 2.10009 A77 2.12253 0.00010 0.00160 -0.00237 -0.00077 2.12176 A78 2.07846 0.00018 -0.00005 0.00040 0.00035 2.07882 A79 2.12302 0.00003 0.00157 -0.00242 -0.00085 2.12217 A80 2.08170 -0.00021 -0.00152 0.00202 0.00050 2.08220 A81 2.07686 0.00111 0.00171 -0.00126 0.00045 2.07731 A82 2.05604 -0.00067 -0.00090 0.00065 -0.00025 2.05578 A83 2.15026 -0.00045 -0.00084 0.00058 -0.00027 2.14999 A84 3.13135 0.00091 0.00727 0.00393 0.01120 3.14255 A85 3.14726 -0.00035 -0.00423 0.00275 -0.00148 3.14578 D1 0.00242 -0.00004 -0.00308 0.00645 0.00337 0.00579 D2 3.12246 -0.00028 0.00131 -0.01069 -0.00941 3.11306 D3 0.00509 0.00004 0.00196 -0.00359 -0.00163 0.00346 D4 -3.11493 0.00003 0.00363 -0.00588 -0.00225 -3.11718 D5 1.21693 0.00051 -0.05137 0.07922 0.02785 1.24477 D6 -0.90028 -0.00061 -0.05394 0.07747 0.02353 -0.87675 D7 -2.99857 -0.00120 -0.05454 0.07935 0.02481 -2.97375 D8 0.00531 0.00012 0.00207 -0.00159 0.00049 0.00580 D9 3.07600 0.00011 -0.00321 0.00847 0.00525 3.08125 D10 -0.00679 -0.00013 -0.00213 0.00112 -0.00101 -0.00779 D11 -3.13375 -0.00020 -0.00768 0.00989 0.00222 -3.13153 D12 -3.06975 -0.00012 0.00423 -0.01074 -0.00652 -3.07627 D13 0.08647 -0.00019 -0.00132 -0.00197 -0.00329 0.08318 D14 -1.56792 -0.00035 -0.01081 0.01577 0.00497 -1.56295 D15 2.57459 0.00020 -0.00792 0.01270 0.00479 2.57938 D16 0.52437 0.00000 -0.01092 0.01672 0.00580 0.53017 D17 1.48724 -0.00030 -0.01754 0.02858 0.01104 1.49828 D18 -0.65344 0.00025 -0.01465 0.02551 0.01086 -0.64258 D19 -2.70366 0.00006 -0.01765 0.02953 0.01187 -2.69179 D20 -0.00228 -0.00008 -0.00144 0.00161 0.00016 -0.00211 D21 3.13094 0.00001 -0.00033 0.00066 0.00033 3.13127 D22 -0.00162 0.00001 0.00023 -0.00096 -0.00073 -0.00235 D23 -3.13469 -0.00008 -0.00091 0.00001 -0.00090 -3.13558 D24 0.00498 0.00006 0.00113 -0.00013 0.00100 0.00598 D25 3.13116 0.00015 0.00698 -0.00934 -0.00236 3.12880 D26 -0.00921 0.00003 0.00327 -0.00738 -0.00412 -0.01333 D27 -3.12878 0.00022 -0.00118 0.01003 0.00883 -3.11995 D28 0.01345 -0.00001 -0.00172 0.00456 0.00283 0.01629 D29 -3.14058 -0.00001 -0.00269 0.00533 0.00264 -3.13794 D30 0.96016 0.00014 -0.01827 0.01334 -0.00492 0.95524 D31 3.08551 -0.00037 -0.01892 0.01767 -0.00125 3.08426 D32 -1.08263 0.00051 -0.01647 0.01519 -0.00129 -1.08391 D33 3.08303 -0.00010 -0.01716 0.01019 -0.00696 3.07606 D34 -1.07481 -0.00061 -0.01781 0.01452 -0.00329 -1.07810 D35 1.04024 0.00027 -0.01536 0.01204 -0.00333 1.03692 D36 -1.09767 0.00012 -0.01599 0.01017 -0.00581 -1.10349 D37 1.02768 -0.00039 -0.01663 0.01449 -0.00214 1.02553 D38 -3.14046 0.00049 -0.01419 0.01201 -0.00218 3.14055 D39 -0.97039 -0.00045 -0.01902 -0.05623 -0.07524 -1.04563 D40 1.15873 -0.00141 -0.02422 -0.05097 -0.07520 1.08353 D41 -3.06362 -0.00051 -0.02189 -0.04970 -0.07158 -3.13520 D42 -3.08604 -0.00079 -0.02095 -0.05604 -0.07700 3.12015 D43 -0.95692 -0.00174 -0.02616 -0.05079 -0.07695 -1.03387 D44 1.10392 -0.00085 -0.02382 -0.04951 -0.07334 1.03058 D45 1.09291 -0.00014 -0.02033 -0.05667 -0.07699 1.01592 D46 -3.06116 -0.00110 -0.02553 -0.05142 -0.07695 -3.13811 D47 -1.00032 -0.00020 -0.02320 -0.05014 -0.07334 -1.07365 D48 -0.05271 0.00048 0.01611 0.01587 0.03198 -0.02074 D49 3.11179 0.00102 0.02614 0.01037 0.03652 -3.13488 D50 2.01928 -0.00002 0.01591 0.01292 0.02882 2.04810 D51 -1.09940 0.00052 0.02594 0.00742 0.03337 -1.06604 D52 -2.15413 0.00123 0.01862 0.01267 0.03129 -2.12284 D53 1.01038 0.00177 0.02866 0.00717 0.03583 1.04621 D54 1.02157 -0.00024 -0.00765 0.01543 0.00778 1.02935 D55 3.11533 -0.00014 -0.00653 0.01434 0.00781 3.12314 D56 -1.07693 -0.00009 -0.00381 0.01035 0.00654 -1.07039 D57 -1.11585 0.00024 -0.00189 0.00575 0.00386 -1.11199 D58 0.97791 0.00034 -0.00078 0.00467 0.00389 0.98180 D59 3.06883 0.00039 0.00195 0.00067 0.00262 3.07145 D60 3.10265 -0.00011 -0.00528 0.01031 0.00503 3.10768 D61 -1.08677 -0.00001 -0.00417 0.00923 0.00507 -1.08171 D62 1.00415 0.00004 -0.00144 0.00524 0.00380 1.00794 D63 2.39540 0.00007 -0.01121 0.00714 -0.00406 2.39134 D64 -0.76997 -0.00014 -0.00638 -0.01173 -0.01811 -0.78808 D65 -1.74443 -0.00026 -0.01654 0.01392 -0.00262 -1.74705 D66 1.37339 -0.00047 -0.01171 -0.00495 -0.01666 1.35672 D67 0.33370 -0.00040 -0.01309 0.00689 -0.00621 0.32749 D68 -2.83167 -0.00061 -0.00827 -0.01198 -0.02025 -2.85192 D69 -0.01140 -0.00003 -0.00061 0.00034 -0.00027 -0.01167 D70 -3.13956 -0.00003 0.00045 -0.00051 -0.00006 -3.13962 D71 3.10643 -0.00001 -0.00236 0.00274 0.00038 3.10682 D72 -0.02173 -0.00002 -0.00130 0.00189 0.00059 -0.02114 D73 2.85118 0.00003 -0.00234 0.00485 0.00251 2.85369 D74 -0.29128 0.00002 -0.00326 0.00610 0.00284 -0.28844 D75 -0.30446 0.00002 -0.00344 0.00572 0.00228 -0.30218 D76 2.83626 0.00001 -0.00436 0.00698 0.00261 2.83888 D77 3.12899 0.00000 -0.00184 0.00301 0.00117 3.13016 D78 -0.02898 -0.00005 -0.00441 0.00606 0.00165 -0.02733 D79 -0.01174 0.00001 -0.00093 0.00176 0.00084 -0.01090 D80 3.11348 -0.00004 -0.00349 0.00481 0.00131 3.11480 D81 -3.13274 0.00001 0.00201 -0.00304 -0.00103 -3.13377 D82 0.00010 0.00004 0.00308 -0.00441 -0.00133 -0.00123 D83 0.00800 0.00000 0.00110 -0.00180 -0.00070 0.00730 D84 3.14084 0.00003 0.00217 -0.00318 -0.00100 3.13984 D85 0.00760 -0.00002 -0.00023 -0.00003 -0.00026 0.00735 D86 3.14026 -0.00003 -0.00084 0.00071 -0.00013 3.14014 D87 -3.11781 0.00004 0.00234 -0.00308 -0.00074 -3.11855 D88 0.01485 0.00003 0.00174 -0.00234 -0.00061 0.01424 D89 3.13804 0.00002 0.00144 -0.00212 -0.00068 3.13737 D90 0.00033 0.00002 0.00124 -0.00171 -0.00047 -0.00014 D91 0.00536 0.00003 0.00201 -0.00282 -0.00080 0.00456 D92 -3.13236 0.00003 0.00181 -0.00240 -0.00059 -3.13294 D93 3.14146 -0.00001 -0.00127 0.00207 0.00081 -3.14091 D94 0.00443 -0.00004 -0.00222 0.00306 0.00084 0.00527 D95 -0.00401 -0.00001 -0.00107 0.00166 0.00060 -0.00341 D96 -3.14104 -0.00004 -0.00202 0.00265 0.00063 -3.14041 D97 -0.00022 -0.00000 -0.00011 0.00011 -0.00001 -0.00023 D98 -3.13302 -0.00003 -0.00117 0.00145 0.00028 -3.13273 D99 3.13680 0.00002 0.00084 -0.00087 -0.00004 3.13676 D100 0.00400 -0.00000 -0.00022 0.00047 0.00026 0.00426 D101 -3.11251 0.00009 0.00420 -0.00333 0.00087 -3.11164 D102 0.02517 0.00019 0.00058 0.00337 0.00395 0.02912 D103 0.00722 -0.00040 -0.00537 0.00193 -0.00344 0.00378 D104 -3.13829 -0.00030 -0.00899 0.00863 -0.00036 -3.13865 D105 -0.02214 0.00054 -0.00168 0.00809 0.00642 -0.01572 D106 3.11074 -0.00016 -0.00504 0.00434 -0.00069 3.11005 D107 3.14158 0.00108 0.00807 0.00277 0.01083 -3.13078 D108 -0.00873 0.00038 0.00471 -0.00099 0.00372 -0.00501 D109 3.13744 0.00016 0.00258 -0.00147 0.00111 3.13855 D110 -0.00114 0.00014 0.00262 -0.00195 0.00067 -0.00047 D111 -0.00024 0.00007 0.00622 -0.00819 -0.00198 -0.00221 D112 -3.13881 0.00005 0.00627 -0.00868 -0.00241 -3.14123 D113 3.14069 0.00015 0.00121 0.00039 0.00160 -3.14089 D114 0.00172 -0.00009 -0.00147 0.00110 -0.00037 0.00135 D115 -0.00393 0.00017 0.00116 0.00087 0.00204 -0.00189 D116 3.14029 -0.00006 -0.00151 0.00158 0.00006 3.14035 D117 0.00260 -0.00020 -0.00195 0.00013 -0.00182 0.00078 D118 -3.13900 -0.00035 -0.00254 -0.00128 -0.00381 3.14037 D119 3.14153 0.00003 0.00077 -0.00058 0.00018 -3.14147 D120 -0.00007 -0.00012 0.00018 -0.00198 -0.00181 -0.00188 D121 3.13679 -0.00076 -0.00433 -0.00377 -0.00810 3.12869 D122 0.00382 -0.00008 -0.00103 -0.00005 -0.00108 0.00274 D123 -0.00479 -0.00061 -0.00376 -0.00240 -0.00615 -0.01095 D124 -3.13777 0.00007 -0.00046 0.00133 0.00087 -3.13690 Item Value Threshold Converged? Maximum Force 0.002988 0.000002 NO RMS Force 0.000637 0.000001 NO Maximum Displacement 0.397162 0.000006 NO RMS Displacement 0.101628 0.000004 NO Predicted change in Energy=-3.863740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974534 7.902443 6.669674 2 9 0 -1.999511 10.808696 2.874233 3 9 0 2.370711 9.478109 -0.035400 4 8 0 1.102205 8.424763 4.472217 5 7 0 1.136736 11.203493 5.045146 6 7 0 2.191647 10.939347 5.842967 7 7 0 2.702675 12.580573 4.378782 8 7 0 -0.482407 7.363530 6.504144 9 7 0 3.727598 4.223203 12.034133 10 6 0 3.103947 11.788082 5.408572 11 6 0 1.458887 12.177050 4.177168 12 6 0 -0.086305 10.424627 5.138103 13 6 0 -0.047067 9.190563 4.198666 14 6 0 -1.338917 8.334752 4.386697 15 6 0 -1.339907 7.122308 3.445963 16 6 0 -1.466399 7.865908 5.814564 17 6 0 -2.204098 7.203541 8.034611 18 6 0 -0.879163 6.990917 7.774412 19 6 0 2.949455 4.695360 11.317505 20 6 0 0.107876 6.405287 8.699884 21 6 0 -0.150803 6.333499 10.075994 22 6 0 0.775617 5.769479 10.938871 23 6 0 1.982682 5.276649 10.426583 24 6 0 2.258636 5.349155 9.056206 25 6 0 1.321855 5.911937 8.202369 26 6 0 0.068167 9.662256 2.754481 27 6 0 1.183911 9.335017 1.984218 28 6 0 1.281146 9.806375 0.684454 29 6 0 0.307957 10.600655 0.099896 30 6 0 -0.810766 10.931035 0.857925 31 6 0 -0.908263 10.458789 2.156462 32 1 0 4.087858 11.842688 5.853036 33 1 0 0.763200 12.561081 3.443810 34 1 0 0.952567 7.999343 5.336985 35 1 0 -2.200272 8.966488 4.158080 36 1 0 -2.764327 6.974470 8.929279 37 1 0 -1.073970 6.732780 10.481215 38 1 0 0.572769 5.716919 12.002364 39 1 0 3.194789 4.964405 8.667660 40 1 0 1.523947 5.964560 7.138923 41 1 0 1.969182 8.717121 2.400183 42 1 0 0.425183 10.948292 -0.919487 43 1 0 -1.605213 11.549505 0.457554 44 1 0 -0.933752 11.068099 4.899392 45 1 0 -0.169848 10.098820 6.175443 46 1 0 -0.464938 6.497963 3.638954 47 1 0 -2.240319 6.525565 3.603829 48 1 0 -1.319783 7.447513 2.403241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.878765 0.000000 3 F 8.718508 5.416204 0.000000 4 O 4.660626 4.225793 4.799714 0.000000 5 N 5.517115 3.834681 5.505597 2.837389 0.000000 6 N 6.049433 5.137728 6.059908 3.064143 1.348750 7 N 7.704790 5.245356 5.405597 4.454322 2.189191 8 N 2.555097 5.229438 7.441597 2.786743 4.415383 9 N 9.339850 12.651967 13.233624 9.040375 10.211902 10 C 7.323694 5.781640 5.959064 4.024382 2.084165 11 C 6.643800 3.940882 5.085415 3.780732 1.343496 12 C 4.129042 2.988809 5.804995 2.419797 1.452963 13 C 4.041683 2.860859 4.884224 1.407872 2.483909 14 C 2.841499 2.973942 5.884178 2.444278 3.846049 15 C 3.697693 3.788325 5.606993 2.951863 5.034602 16 C 1.734076 4.194014 7.179463 2.951600 4.302068 17 C 1.716126 6.298294 9.551315 5.011355 6.008135 18 C 2.538091 6.312081 8.817083 4.109285 5.409115 19 C 8.184214 11.539237 12.332805 8.011164 9.218689 20 C 3.983023 7.600612 9.532463 4.789587 6.118696 21 C 4.694471 8.678161 10.885168 6.111115 7.119271 22 C 6.069531 9.906232 11.693283 6.998200 8.024643 23 C 6.751529 10.173465 11.280776 6.792668 8.050028 24 C 6.292923 9.281982 9.985896 5.640005 7.184743 25 C 4.976969 7.962333 9.037617 4.502952 6.164648 26 C 5.261531 2.367267 3.622024 2.356107 2.960472 27 C 6.426386 3.619120 2.346876 2.650543 3.586462 28 C 7.586741 4.069704 1.346514 4.035842 4.581313 29 C 7.824135 3.614503 2.352312 4.947982 5.050326 30 C 6.901499 2.343838 3.609824 4.796245 4.625994 31 C 5.583320 1.352201 4.064194 3.679941 3.616781 32 H 8.128333 6.855542 6.573698 4.743732 3.125760 33 H 6.788207 3.320819 4.918710 4.275707 2.132335 34 H 4.148201 4.761552 5.749818 0.975294 3.222680 35 H 2.835451 2.254395 6.224220 3.361325 4.114208 36 H 2.451762 7.207622 10.630254 6.076086 6.941860 37 H 4.416798 8.679626 11.401836 6.611097 7.377353 38 H 6.767381 10.764088 12.739188 8.019715 8.878256 39 H 7.119309 9.731407 9.838490 5.827069 7.502293 40 H 4.920561 7.353094 8.033240 3.652641 5.655108 41 H 6.582749 4.511089 2.583097 2.265049 3.724358 42 H 8.856108 4.504546 2.593864 5.991413 6.012345 43 H 7.332567 2.558242 4.510173 5.762954 5.355746 44 H 4.161738 2.303129 6.148148 3.363751 2.080024 45 H 3.596470 3.840518 6.739013 2.705839 2.050618 46 H 4.178026 4.639194 5.515710 2.619699 5.165728 47 H 3.440098 4.351495 6.574428 3.941259 5.946840 48 H 4.598653 3.461417 4.867241 3.331922 5.207833 6 7 8 9 10 6 N 0.000000 7 N 2.258011 0.000000 8 N 4.513777 6.471433 0.000000 9 N 9.262627 11.379829 7.626701 0.000000 10 C 1.319600 1.359974 5.799903 10.075435 0.000000 11 C 2.200848 1.323060 5.688006 11.408007 2.091381 12 C 2.439432 3.605978 3.375393 10.027898 3.479924 13 C 3.282348 4.368717 2.973685 10.015853 4.259092 14 C 4.622718 5.861871 2.482029 10.052746 5.719158 15 C 5.726018 6.856039 3.185273 10.384656 6.735660 16 C 4.777880 6.455286 1.302362 8.884253 6.036253 17 C 6.171071 8.145795 2.309144 7.750071 7.489288 18 C 5.361944 7.456816 1.381968 6.857675 6.668969 19 C 8.338597 10.506349 6.485773 1.158445 9.232879 20 C 5.749937 7.971139 2.467375 5.383409 6.984530 21 C 6.679777 8.923368 3.732162 4.830077 7.882303 22 C 7.396006 9.650871 4.877543 3.507814 8.498759 23 C 7.288301 9.510078 5.081069 2.595900 8.296772 24 C 6.448227 8.623739 4.252534 3.506233 7.448461 25 C 5.621224 7.810070 2.871664 4.829269 6.746127 26 C 3.959655 4.253887 4.432521 11.361632 4.558431 27 C 4.298761 4.309780 5.205104 11.558624 4.629284 28 C 5.359375 4.833733 6.553351 12.883018 5.437560 29 C 6.053583 5.288063 7.219283 13.956786 6.116338 30 C 5.819381 5.240389 6.686905 13.802152 6.063655 31 C 4.840526 4.741260 5.353907 12.567503 5.333017 32 H 2.100415 2.153284 6.432271 9.817958 1.081022 33 H 3.229000 2.153164 6.158873 12.332944 3.152288 34 H 3.230319 4.996869 1.955932 8.173850 4.357534 35 H 5.100977 6.095015 3.320324 10.939407 6.136764 36 H 7.057425 9.056684 3.352582 7.704199 8.366773 37 H 7.062068 9.257398 4.069999 5.636007 8.291126 38 H 8.236060 10.476891 5.835679 3.490722 9.313644 39 H 6.684693 8.754580 4.894729 3.488038 7.562571 40 H 5.183997 7.264943 2.526958 5.643712 6.277254 41 H 4.103723 4.402172 4.968399 10.774986 4.446223 42 H 6.989368 5.993577 8.293645 14.964259 6.922815 43 H 6.617486 5.915829 7.439377 14.701386 6.837083 44 H 3.267266 3.972684 4.062360 10.930934 4.132875 45 H 2.528573 4.199818 2.772643 9.167181 3.762902 46 H 5.625034 6.897772 2.993130 9.655617 6.622224 47 H 6.643608 7.854735 3.493461 10.582388 7.714426 48 H 6.029490 6.814046 4.186365 11.341354 6.887811 11 12 13 14 15 11 C 0.000000 12 C 2.526262 0.000000 13 C 3.344767 1.551450 0.000000 14 C 4.757612 2.549751 1.560976 0.000000 15 C 5.823944 3.916652 2.552582 1.534601 0.000000 16 C 5.461164 2.984846 2.525934 1.508267 2.485801 17 C 7.282384 4.821846 4.828615 3.916051 4.670023 18 C 6.730722 4.401035 4.279811 3.673402 4.354884 19 C 10.449014 8.956860 8.936659 8.925885 9.287081 20 C 7.456101 5.373926 5.295540 4.941622 5.496715 21 C 8.457797 6.412819 6.535791 6.146929 6.781851 22 C 9.340474 7.487470 7.603354 7.347303 7.902484 23 C 9.324434 7.664881 7.630567 7.540904 7.948277 24 C 8.429992 6.827202 6.608206 6.607609 6.896985 25 C 7.447998 5.633561 5.352848 5.244912 5.583312 26 C 3.206607 2.507334 1.523628 2.531063 2.985323 27 C 3.600249 3.570391 2.537706 3.624513 3.660934 28 C 4.225015 4.699697 3.806975 4.768334 4.658333 29 C 4.520378 5.056675 4.349059 5.120857 5.100051 30 C 4.209662 4.370494 3.843570 4.412693 4.635119 31 C 3.555148 3.093051 2.553557 3.109814 3.602948 32 H 3.135573 4.466056 5.183464 6.626134 7.585289 33 H 1.081330 2.855998 3.547778 4.813501 5.831235 34 H 4.365178 2.645905 1.927186 2.503288 3.098482 35 H 4.868010 2.748723 2.165214 1.092377 2.156000 36 H 8.214922 5.783460 5.888402 4.951486 5.667238 37 H 8.706116 6.569175 6.823904 6.307113 7.051045 38 H 10.185882 8.349549 8.564351 8.276834 8.879495 39 H 8.671801 7.282676 6.952838 7.088045 7.244731 40 H 6.882678 5.146687 4.638997 4.624776 4.814560 41 H 3.922905 3.825808 2.742981 3.877623 3.819313 42 H 5.343621 6.101659 5.432138 6.172376 6.067195 43 H 4.859841 5.047769 4.689173 5.083671 5.347994 44 H 2.734247 1.090507 2.191431 2.810374 4.224533 45 H 3.311332 1.090506 2.178912 2.770970 4.204607 46 H 6.020200 4.220130 2.781724 2.167199 1.092072 47 H 6.778800 4.711312 3.502342 2.167617 1.091681 48 H 5.765097 4.226600 2.807415 2.172936 1.092443 16 17 18 19 20 16 C 0.000000 17 C 2.431366 0.000000 18 C 2.225188 1.366882 0.000000 19 C 7.735277 6.605110 5.699246 0.000000 20 C 3.596780 2.534763 1.474350 4.224969 0.000000 21 C 4.715810 3.023283 2.501997 3.719737 1.402051 22 C 5.973288 4.401132 3.774124 2.454112 2.421403 23 C 6.314360 5.192645 4.261793 1.437460 2.787510 24 C 5.542398 4.939473 3.766186 2.453192 2.422426 25 C 4.158603 3.758820 2.488337 3.719303 1.401663 26 C 3.865988 6.252059 5.764823 10.310056 6.779177 27 C 4.884053 7.254588 6.578557 10.571367 7.405494 28 C 6.134529 8.540871 7.928508 11.915012 8.785846 29 C 6.579104 8.989467 8.563741 12.949316 9.570838 30 C 5.864565 8.206120 7.960339 12.744635 9.100694 31 C 4.518435 6.843132 6.602146 11.490162 7.764006 32 H 6.831254 8.116012 7.204349 9.068665 7.315062 33 H 5.712813 7.653989 7.244183 11.342149 8.120934 34 H 2.469268 4.227886 3.211418 7.118320 3.816229 35 H 2.119855 4.258579 4.327363 9.798959 5.702218 36 H 3.490090 1.080167 2.210845 6.598884 2.937029 37 H 4.818259 2.735814 2.726054 4.586764 2.162672 38 H 6.860410 5.065974 4.648307 2.676051 3.405341 39 H 6.187532 5.878985 4.636995 2.674743 3.406789 40 H 3.783018 4.029349 2.689274 4.593854 2.153160 41 H 4.917904 7.173142 6.322593 9.831283 6.963855 42 H 7.643731 10.055454 9.640851 13.971939 10.642927 43 H 6.502746 8.755447 8.651259 13.625815 9.865782 44 H 3.372726 5.135969 4.989201 9.842930 6.104960 45 H 2.607140 3.997164 3.566355 8.085062 4.482423 46 H 2.758165 4.779573 4.185283 8.594627 5.094087 47 H 2.698670 4.482499 4.411696 9.475453 5.612331 48 H 3.440010 5.705599 5.408521 10.259865 6.540042 21 22 23 24 25 21 C 0.000000 22 C 1.385976 0.000000 23 C 2.406574 1.400830 0.000000 24 C 2.795406 2.433195 1.399764 0.000000 25 C 2.420104 2.794120 2.405703 1.386838 0.000000 26 C 8.045689 9.090568 9.042127 7.944352 6.731724 27 C 8.733121 9.647050 9.401165 8.188721 7.099430 28 C 10.114958 11.032006 10.766598 9.534597 8.466838 29 C 10.860093 11.876125 11.738407 10.564038 9.416058 30 C 10.322097 11.436072 11.460133 10.382217 9.147693 31 C 8.961626 10.097315 10.178754 9.151179 7.886716 32 H 8.133313 8.586065 8.274174 7.468087 6.952981 33 H 9.143525 10.114442 10.164113 9.259978 8.195553 34 H 5.143021 6.031975 5.863293 4.749938 3.564276 35 H 6.793723 8.065724 8.390837 7.547092 6.171867 36 H 2.925117 4.245194 5.259145 5.280901 4.284187 37 H 1.084374 2.135033 3.386210 3.879604 3.406889 38 H 2.148169 1.083941 2.159809 3.414270 3.878030 39 H 3.879537 3.414518 2.158821 1.084151 2.149929 40 H 3.401072 3.877842 3.390040 2.143471 1.083757 41 H 8.312284 9.111662 8.732704 7.465228 6.477149 42 H 11.938538 12.944634 12.779931 11.585610 10.458354 43 H 11.037953 12.203895 12.312727 11.283195 10.016589 44 H 7.058799 8.214171 8.520347 7.757368 6.525598 45 H 5.421467 6.505946 6.779300 6.062643 4.885038 46 H 6.446799 7.440326 7.318084 6.171243 4.935668 47 H 6.803814 7.966830 8.120560 7.166098 5.849119 48 H 7.840834 8.947819 8.943877 7.840289 6.554855 26 27 28 29 30 26 C 0.000000 27 C 1.394731 0.000000 28 C 2.403560 1.386009 0.000000 29 C 2.825759 2.433065 1.385528 0.000000 30 C 2.445251 2.791872 2.381397 1.391151 0.000000 31 C 1.394815 2.381119 2.717714 2.393488 1.385179 32 H 5.523878 5.448767 6.224021 6.994920 7.055406 33 H 3.059645 3.565794 3.933283 3.902855 3.438200 34 H 3.196368 3.616434 5.001937 5.882980 5.636147 35 H 2.756810 4.039082 4.989164 5.042874 4.084262 36 H 7.305844 8.330345 9.610551 10.027271 9.198781 37 H 8.341986 9.168895 10.534234 11.164317 10.502492 38 H 10.066958 10.668991 12.054896 12.868168 12.381425 39 H 8.173815 8.234943 9.530912 10.653999 10.613064 40 H 5.917396 6.168191 7.515228 8.515862 8.340725 41 H 2.152362 1.082345 2.145598 3.405685 3.874027 42 H 3.908887 3.407320 2.146923 1.083390 2.164962 43 H 3.411420 3.874774 3.379506 2.165284 1.083488 44 H 2.753340 3.998288 4.925792 4.979509 4.045661 45 H 3.456909 4.470170 5.686991 6.114934 5.420273 46 H 3.328549 3.675014 4.766914 5.473060 5.244602 47 H 3.986143 4.716091 5.629137 5.947909 5.384401 48 H 2.637207 3.163343 3.909385 4.230513 3.844740 31 32 33 34 35 31 C 0.000000 32 H 6.367186 0.000000 33 H 2.978369 4.168190 0.000000 34 H 4.430270 4.986748 4.942613 0.000000 35 H 2.811178 7.119409 4.713114 3.502226 0.000000 36 H 7.839420 8.950713 8.587435 5.269748 5.201023 37 H 9.122068 8.612530 9.320374 5.672225 6.800004 38 H 11.028171 9.364567 10.960276 7.055564 8.932091 39 H 9.456162 7.485350 9.534711 5.033071 8.090715 40 H 7.137132 6.540606 7.599124 2.777372 5.636205 41 H 3.372313 5.116654 4.161679 3.189595 4.531747 42 H 3.388091 7.751271 4.664086 6.936706 6.049979 43 H 2.135811 7.849091 3.943398 6.553987 4.551918 44 H 2.809906 5.169719 2.688375 3.628630 2.563276 45 H 4.102078 4.612274 3.794091 2.524011 3.078077 46 H 4.252348 7.361806 6.189329 2.673345 3.061778 47 H 4.397669 8.566011 6.743455 3.920507 2.503378 48 H 3.049267 7.775681 5.618734 3.751659 2.482338 36 37 38 39 40 36 H 0.000000 37 H 2.307429 0.000000 38 H 4.707600 2.461222 0.000000 39 H 6.294432 4.963711 4.308307 0.000000 40 H 4.755480 4.302355 4.961766 2.475694 0.000000 41 H 8.250578 8.860105 10.156429 7.407177 5.498225 42 H 11.088843 12.247205 13.941423 11.635765 9.538493 43 H 9.697660 11.133591 13.116604 11.567602 9.253320 44 H 6.028996 7.069045 9.019808 8.276459 6.091132 45 H 4.906781 5.539615 7.328406 6.625266 4.570486 46 H 5.788073 6.873325 8.463657 6.405723 4.060784 47 H 5.369965 6.978664 8.893973 7.590784 5.194354 48 H 6.700720 8.113257 9.935787 8.111111 5.719495 41 42 43 44 45 41 H 0.000000 42 H 4.287454 0.000000 43 H 4.957066 2.525907 0.000000 44 H 4.494460 5.976656 4.518024 0.000000 45 H 4.553804 7.170335 6.071163 1.775206 0.000000 46 H 3.519113 6.432506 6.077796 4.763888 4.414411 47 H 4.896078 6.864824 5.961743 4.901042 4.864998 48 H 3.525507 5.132337 4.549011 4.414570 4.751977 46 47 48 46 H 0.000000 47 H 1.775943 0.000000 48 H 1.777467 1.771662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2341294 0.0721705 0.0649177 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9949522721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.047406 -0.002098 0.000940 Rot= 0.999999 -0.000160 -0.000774 0.001185 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1366 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1622 1402. Error on total polarization charges = 0.01043 SCF Done: E(RM062X) = -1794.88206800 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 -0.000442555 0.000755467 -0.000249182 2 9 -0.000967458 0.000248417 0.000530404 3 9 -0.001812737 0.000548571 0.000933978 4 8 -0.002429840 0.000757075 0.000403375 5 7 -0.000802843 -0.002010384 0.001164401 6 7 -0.000318398 -0.000838666 0.000412949 7 7 -0.001699379 -0.000521433 -0.000428157 8 7 -0.000779326 0.000743678 0.000413981 9 7 -0.000811056 0.000659540 -0.000745630 10 6 -0.001461125 0.000351260 -0.000873916 11 6 0.002526486 0.001795110 0.000216336 12 6 0.001776281 0.000109900 -0.000391792 13 6 0.001073885 -0.000269729 0.000186464 14 6 0.000746110 0.000114436 0.000275449 15 6 -0.000117383 -0.000225491 0.000174821 16 6 0.000529482 -0.000502950 -0.000480673 17 6 0.000055489 -0.000136272 -0.000091523 18 6 0.000508866 -0.000156097 -0.000158499 19 6 0.001161692 -0.001086641 0.001193192 20 6 0.000439023 -0.000073511 0.000187511 21 6 0.000647557 -0.000419584 -0.000900740 22 6 0.000320111 0.000028588 -0.001192817 23 6 0.000198158 0.000064496 0.000246587 24 6 -0.001228407 0.000415047 0.000702100 25 6 -0.000697456 0.000222429 0.000272389 26 6 0.000117814 0.000150336 -0.000673666 27 6 -0.000287752 -0.000117921 0.000275029 28 6 0.001817945 -0.000391815 -0.001270820 29 6 0.000058320 -0.000149382 -0.000027642 30 6 0.000094893 -0.000157942 0.000238916 31 6 0.000890983 0.000314294 -0.000388274 32 1 -0.000231230 -0.000019940 -0.000122822 33 1 0.000185147 -0.000087973 -0.000380505 34 1 0.001075460 -0.000432345 -0.000320191 35 1 -0.000281719 0.000513832 -0.000133760 36 1 0.000219548 -0.000092399 -0.000164125 37 1 -0.000177960 0.000256331 -0.000154137 38 1 0.000421847 -0.000164689 0.000065246 39 1 0.000051549 -0.000011299 0.000372440 40 1 -0.000307786 0.000247679 -0.000118717 41 1 -0.000018680 0.000220723 0.000227567 42 1 0.000202291 -0.000094821 0.000095281 43 1 -0.000159553 -0.000004339 0.000140280 44 1 -0.000299794 0.000206864 -0.000491067 45 1 0.000069023 -0.000421484 0.000738323 46 1 0.000220372 0.000215876 0.000002735 47 1 -0.000127659 -0.000354498 0.000074987 48 1 0.000051763 -0.000198343 0.000213914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526486 RMS 0.000682005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696890 RMS 0.000467707 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= -2.29D-04 DEPred=-3.86D-04 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 4.2426D-01 7.4949D-01 Trust test= 5.93D-01 RLast= 2.50D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00257 0.00309 0.00400 0.00616 0.00754 Eigenvalues --- 0.01067 0.01106 0.01180 0.01381 0.01500 Eigenvalues --- 0.01597 0.01690 0.01721 0.01757 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 0.02633 0.04253 0.04545 Eigenvalues --- 0.04823 0.05345 0.05406 0.05611 0.05653 Eigenvalues --- 0.05879 0.06623 0.07375 0.09433 0.12620 Eigenvalues --- 0.15666 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16047 0.16452 0.16663 Eigenvalues --- 0.17526 0.18514 0.19434 0.21995 0.22124 Eigenvalues --- 0.22362 0.22802 0.23273 0.23542 0.23730 Eigenvalues --- 0.23749 0.24385 0.24631 0.24930 0.24977 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25109 Eigenvalues --- 0.26722 0.27096 0.28148 0.28984 0.29015 Eigenvalues --- 0.30661 0.31162 0.33164 0.34052 0.34517 Eigenvalues --- 0.34536 0.34628 0.34725 0.34786 0.34986 Eigenvalues --- 0.35325 0.35395 0.35493 0.35501 0.35531 Eigenvalues --- 0.35550 0.35604 0.35729 0.35814 0.36034 Eigenvalues --- 0.36139 0.39518 0.40110 0.41937 0.42561 Eigenvalues --- 0.43068 0.43151 0.44792 0.45768 0.46606 Eigenvalues --- 0.46741 0.46856 0.46888 0.47056 0.47475 Eigenvalues --- 0.47858 0.48069 0.48352 0.49682 0.52308 Eigenvalues --- 0.52549 0.53932 0.54186 0.57100 0.60209 Eigenvalues --- 0.64254 0.65053 1.29910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.61411385D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47369 0.27650 0.27391 -0.02410 Iteration 1 RMS(Cart)= 0.04465979 RMS(Int)= 0.00018955 Iteration 2 RMS(Cart)= 0.00058229 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27693 0.00004 0.00205 -0.00085 0.00120 3.27813 R2 3.24301 0.00045 0.00044 0.00070 0.00114 3.24415 R3 2.55529 0.00113 0.00096 0.00066 0.00162 2.55691 R4 2.54454 -0.00210 -0.00249 -0.00093 -0.00342 2.54113 R5 2.66049 -0.00127 -0.00220 -0.00066 -0.00287 2.65763 R6 1.84304 -0.00026 -0.00158 0.00028 -0.00130 1.84174 R7 2.54877 -0.00103 0.00052 -0.00141 -0.00088 2.54788 R8 2.53884 0.00136 0.00114 0.00120 0.00233 2.54117 R9 2.74570 -0.00222 -0.00258 -0.00166 -0.00424 2.74146 R10 2.49368 -0.00004 -0.00019 -0.00001 -0.00020 2.49348 R11 2.56998 -0.00037 -0.00008 -0.00037 -0.00045 2.56953 R12 2.50022 -0.00270 -0.00136 -0.00216 -0.00352 2.49670 R13 2.46111 -0.00072 -0.00113 -0.00005 -0.00119 2.45992 R14 2.61154 -0.00076 -0.00023 -0.00061 -0.00084 2.61070 R15 2.18914 -0.00128 -0.00030 -0.00038 -0.00067 2.18847 R16 2.04284 -0.00026 0.00001 -0.00051 -0.00050 2.04234 R17 2.04342 0.00011 0.00023 -0.00000 0.00023 2.04365 R18 2.93182 -0.00124 -0.00037 -0.00135 -0.00172 2.93010 R19 2.06076 0.00046 0.00010 0.00088 0.00099 2.06175 R20 2.06076 0.00082 0.00066 0.00045 0.00111 2.06187 R21 2.94982 -0.00096 -0.00149 0.00016 -0.00133 2.94849 R22 2.87924 0.00009 0.00132 -0.00104 0.00028 2.87952 R23 2.89998 0.00016 -0.00005 0.00018 0.00014 2.90011 R24 2.85021 -0.00100 -0.00118 -0.00059 -0.00178 2.84844 R25 2.06429 0.00055 0.00046 0.00031 0.00078 2.06507 R26 2.06372 0.00005 -0.00010 -0.00004 -0.00014 2.06358 R27 2.06298 0.00031 0.00008 0.00044 0.00052 2.06350 R28 2.06442 -0.00026 0.00002 -0.00026 -0.00023 2.06418 R29 2.58303 0.00002 0.00006 -0.00005 0.00001 2.58305 R30 2.04122 -0.00023 -0.00007 -0.00033 -0.00040 2.04082 R31 2.78612 -0.00009 -0.00021 0.00012 -0.00009 2.78602 R32 2.71640 0.00069 0.00017 0.00083 0.00100 2.71740 R33 2.64949 -0.00104 -0.00038 -0.00101 -0.00140 2.64809 R34 2.64876 -0.00130 -0.00034 -0.00131 -0.00165 2.64711 R35 2.61911 0.00017 -0.00029 0.00033 0.00004 2.61915 R36 2.04917 0.00019 0.00023 0.00017 0.00040 2.04957 R37 2.64719 -0.00100 -0.00007 -0.00115 -0.00121 2.64597 R38 2.04835 -0.00001 0.00014 -0.00007 0.00007 2.04842 R39 2.64517 -0.00072 -0.00019 -0.00076 -0.00095 2.64422 R40 2.62074 0.00033 -0.00024 0.00049 0.00025 2.62099 R41 2.04875 -0.00009 0.00014 -0.00020 -0.00006 2.04869 R42 2.04800 0.00007 0.00005 0.00004 0.00009 2.04809 R43 2.63566 -0.00040 0.00007 -0.00056 -0.00049 2.63517 R44 2.63582 -0.00003 -0.00013 0.00014 0.00001 2.63582 R45 2.61918 0.00015 0.00048 -0.00013 0.00036 2.61953 R46 2.04534 -0.00005 -0.00011 0.00008 -0.00002 2.04531 R47 2.61827 -0.00022 0.00032 -0.00032 -0.00001 2.61826 R48 2.62890 0.00024 -0.00018 0.00033 0.00015 2.62904 R49 2.04731 -0.00010 0.00003 -0.00016 -0.00012 2.04719 R50 2.61761 -0.00032 -0.00021 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2.07393 A74 2.14282 -0.00016 -0.00098 0.00002 -0.00096 2.14186 A75 2.06133 0.00009 0.00073 0.00001 0.00074 2.06207 A76 2.10009 -0.00027 -0.00153 -0.00029 -0.00182 2.09828 A77 2.12176 0.00018 0.00080 0.00028 0.00108 2.12284 A78 2.07882 0.00003 -0.00019 0.00020 0.00001 2.07882 A79 2.12217 0.00019 0.00080 0.00027 0.00108 2.12324 A80 2.08220 -0.00022 -0.00062 -0.00047 -0.00109 2.08112 A81 2.07731 0.00017 0.00016 0.00078 0.00095 2.07826 A82 2.05578 0.00004 -0.00019 -0.00013 -0.00031 2.05547 A83 2.14999 -0.00022 0.00005 -0.00068 -0.00063 2.14936 A84 3.14255 -0.00007 -0.00196 0.00323 0.00127 3.14382 A85 3.14578 -0.00026 -0.00201 -0.00446 -0.00646 3.13932 D1 0.00579 -0.00028 -0.00330 -0.00326 -0.00655 -0.00076 D2 3.11306 -0.00001 0.00665 -0.00460 0.00205 3.11511 D3 0.00346 0.00022 0.00180 0.00310 0.00490 0.00836 D4 -3.11718 0.00013 0.00222 0.00169 0.00391 -3.11327 D5 1.24477 -0.00025 -0.02856 0.00665 -0.02190 1.22287 D6 -0.87675 0.00048 -0.02560 0.00483 -0.02076 -0.89751 D7 -2.97375 -0.00016 -0.02764 0.00481 -0.02283 -2.99658 D8 0.00580 0.00006 0.00021 0.00134 0.00154 0.00734 D9 3.08125 0.00005 -0.00406 0.00345 -0.00064 3.08061 D10 -0.00779 -0.00001 0.00031 -0.00126 -0.00095 -0.00874 D11 -3.13153 -0.00023 -0.00309 -0.00275 -0.00585 -3.13737 D12 -3.07627 -0.00000 0.00527 -0.00360 0.00167 -3.07460 D13 0.08318 -0.00022 0.00187 -0.00509 -0.00323 0.07995 D14 -1.56295 -0.00010 -0.00591 0.00057 -0.00534 -1.56829 D15 2.57938 0.00014 -0.00438 0.00121 -0.00318 2.57620 D16 0.53017 -0.00015 -0.00584 0.00021 -0.00563 0.52454 D17 1.49828 -0.00009 -0.01133 0.00324 -0.00808 1.49019 D18 -0.64258 0.00015 -0.00980 0.00388 -0.00592 -0.64850 D19 -2.69179 -0.00014 -0.01127 0.00289 -0.00837 -2.70016 D20 -0.00211 -0.00009 -0.00066 -0.00105 -0.00171 -0.00382 D21 3.13127 0.00001 -0.00025 0.00028 0.00003 3.13130 D22 -0.00235 0.00009 0.00083 0.00034 0.00118 -0.00118 D23 -3.13558 -0.00002 0.00041 -0.00101 -0.00060 -3.13618 D24 0.00598 -0.00005 -0.00065 0.00054 -0.00010 0.00588 D25 3.12880 0.00018 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0.00021 -0.00051 -0.01141 D80 3.11480 -0.00007 -0.00149 -0.00097 -0.00247 3.11233 D81 -3.13377 0.00002 0.00103 0.00007 0.00111 -3.13266 D82 -0.00123 0.00005 0.00147 0.00051 0.00198 0.00075 D83 0.00730 0.00002 0.00067 0.00002 0.00070 0.00799 D84 3.13984 0.00005 0.00111 0.00046 0.00157 3.14141 D85 0.00735 -0.00001 0.00010 -0.00038 -0.00028 0.00707 D86 3.14014 -0.00003 -0.00006 -0.00066 -0.00072 3.13942 D87 -3.11855 0.00005 0.00088 0.00080 0.00168 -3.11687 D88 0.01424 0.00004 0.00072 0.00052 0.00124 0.01548 D89 3.13737 0.00003 0.00079 0.00022 0.00101 3.13838 D90 -0.00014 0.00003 0.00057 0.00033 0.00090 0.00076 D91 0.00456 0.00004 0.00094 0.00048 0.00142 0.00598 D92 -3.13294 0.00004 0.00072 0.00059 0.00132 -3.13163 D93 -3.14091 -0.00002 -0.00083 0.00001 -0.00082 3.14145 D94 0.00527 -0.00005 -0.00102 -0.00056 -0.00158 0.00370 D95 -0.00341 -0.00002 -0.00062 -0.00010 -0.00072 -0.00413 D96 -3.14041 -0.00005 -0.00080 -0.00067 -0.00147 3.14130 D97 -0.00023 -0.00000 -0.00001 -0.00008 -0.00009 -0.00031 D98 -3.13273 -0.00003 -0.00044 -0.00051 -0.00095 -3.13368 D99 3.13676 0.00002 0.00017 0.00049 0.00066 3.13742 D100 0.00426 -0.00001 -0.00025 0.00005 -0.00020 0.00405 D101 -3.11164 0.00000 0.00076 0.00125 0.00201 -3.10963 D102 0.02912 -0.00006 -0.00126 0.00084 -0.00043 0.02869 D103 0.00378 -0.00010 -0.00031 -0.00334 -0.00365 0.00012 D104 -3.13865 -0.00016 -0.00233 -0.00376 -0.00609 3.13845 D105 -0.01572 -0.00010 -0.00337 0.00083 -0.00254 -0.01826 D106 3.11005 0.00001 -0.00120 -0.00096 -0.00217 3.10788 D107 -3.13078 0.00001 -0.00230 0.00553 0.00322 -3.12756 D108 -0.00501 0.00012 -0.00013 0.00373 0.00360 -0.00141 D109 3.13855 0.00006 0.00028 0.00153 0.00181 3.14036 D110 -0.00047 0.00002 0.00070 0.00076 0.00146 0.00100 D111 -0.00221 0.00012 0.00231 0.00195 0.00426 0.00204 D112 -3.14123 0.00009 0.00273 0.00118 0.00391 -3.13732 D113 -3.14089 0.00001 -0.00020 0.00089 0.00069 -3.14020 D114 0.00135 -0.00003 -0.00013 -0.00088 -0.00100 0.00035 D115 -0.00189 0.00004 -0.00062 0.00166 0.00104 -0.00085 D116 3.14035 -0.00000 -0.00055 -0.00011 -0.00065 3.13970 D117 0.00078 -0.00003 0.00016 -0.00135 -0.00119 -0.00041 D118 3.14037 -0.00001 0.00088 -0.00202 -0.00114 3.13923 D119 -3.14147 0.00001 0.00009 0.00044 0.00053 -3.14095 D120 -0.00188 0.00003 0.00081 -0.00023 0.00058 -0.00130 D121 3.12869 0.00006 0.00236 -0.00314 -0.00079 3.12791 D122 0.00274 -0.00005 0.00021 -0.00137 -0.00116 0.00157 D123 -0.01095 0.00004 0.00165 -0.00249 -0.00084 -0.01179 D124 -3.13690 -0.00007 -0.00050 -0.00072 -0.00122 -3.13812 Item Value Threshold Converged? Maximum Force 0.002697 0.000002 NO RMS Force 0.000468 0.000001 NO Maximum Displacement 0.170019 0.000006 NO RMS Displacement 0.044751 0.000004 NO Predicted change in Energy=-1.325652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977138 7.891050 6.641597 2 9 0 -1.997404 10.834031 2.914394 3 9 0 2.325670 9.530141 -0.076443 4 8 0 1.104827 8.391964 4.421771 5 7 0 1.150483 11.148521 5.061284 6 7 0 2.201735 10.862846 5.855718 7 7 0 2.726637 12.523867 4.416427 8 7 0 -0.481834 7.359880 6.491211 9 7 0 3.725443 4.293961 12.066334 10 6 0 3.119149 11.712594 5.434591 11 6 0 1.481823 12.133407 4.207753 12 6 0 -0.075248 10.376672 5.141371 13 6 0 -0.045280 9.163285 4.176504 14 6 0 -1.334232 8.303652 4.361125 15 6 0 -1.320836 7.081922 3.432461 16 6 0 -1.465600 7.846944 5.791579 17 6 0 -2.208546 7.206422 8.015538 18 6 0 -0.881363 6.998231 7.763291 19 6 0 2.945256 4.751562 11.343094 20 6 0 0.105149 6.426739 8.698039 21 6 0 -0.156632 6.367219 10.073394 22 6 0 0.769231 5.815322 10.944697 23 6 0 1.979561 5.321545 10.442892 24 6 0 2.257888 5.383107 9.072975 25 6 0 1.322174 5.933916 8.209995 26 6 0 0.056509 9.666863 2.741952 27 6 0 1.161347 9.349057 1.952723 28 6 0 1.249394 9.850386 0.663358 29 6 0 0.277166 10.667533 0.109532 30 6 0 -0.829503 10.991264 0.887994 31 6 0 -0.917661 10.488908 2.175601 32 1 0 4.102928 11.752989 5.880223 33 1 0 0.791738 12.531104 3.476210 34 1 0 0.978440 7.961455 5.286955 35 1 0 -2.197696 8.929689 4.123023 36 1 0 -2.770225 6.981963 8.910210 37 1 0 -1.082215 6.768909 10.471216 38 1 0 0.564946 5.772410 12.008384 39 1 0 3.197514 4.998795 8.692551 40 1 0 1.526635 5.978802 7.146598 41 1 0 1.946066 8.716840 2.347645 42 1 0 0.388054 11.038262 -0.902325 43 1 0 -1.622262 11.627452 0.512644 44 1 0 -0.920707 11.028592 4.916545 45 1 0 -0.157039 10.029809 6.172624 46 1 0 -0.438236 6.471194 3.633682 47 1 0 -2.214225 6.475288 3.594378 48 1 0 -1.301243 7.396647 2.386648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849026 0.000000 3 F 8.714267 5.416106 0.000000 4 O 4.673433 4.226075 4.797899 0.000000 5 N 5.490515 3.823249 5.513299 2.830136 0.000000 6 N 6.022450 5.126888 6.081283 3.060175 1.348283 7 N 7.677723 5.237195 5.413784 4.438797 2.188991 8 N 2.555640 5.211554 7.464998 2.804510 4.366114 9 N 9.342987 12.620677 13.297518 9.060938 10.133417 10 C 7.295599 5.770821 5.980319 4.013711 2.081630 11 C 6.618423 3.932706 5.083642 3.766474 1.344731 12 C 4.104870 2.977127 5.805740 2.418567 1.450718 13 C 4.036218 2.862709 4.882986 1.406356 2.480695 14 C 2.840762 2.989255 5.881427 2.441411 3.841525 15 C 3.700888 3.847656 5.621672 2.928956 5.029683 16 C 1.734711 4.181351 7.186137 2.963194 4.275235 17 C 1.716730 6.263050 9.562372 5.029823 5.962453 18 C 2.539212 6.282572 8.840649 4.129552 5.352957 19 C 8.187503 11.509530 12.394536 8.033954 9.143491 20 C 3.984175 7.569379 9.568352 4.811230 6.050945 21 C 4.696226 8.636673 10.917192 6.134469 7.049159 22 C 6.071293 9.865469 11.734050 7.021416 7.950027 23 C 6.754336 10.143078 11.335276 6.815169 7.975131 24 C 6.293399 9.260032 10.045613 5.658310 7.110556 25 C 4.977381 7.941921 9.088724 4.521049 6.093929 26 C 5.250119 2.368665 3.620931 2.355022 2.961653 27 C 6.421711 3.620451 2.346477 2.648664 3.591844 28 C 7.579044 4.071414 1.344706 4.034050 4.586577 29 C 7.808150 3.615057 2.350450 4.945567 5.051126 30 C 6.879506 2.344144 3.608343 4.794327 4.621842 31 C 5.561962 1.353059 4.063267 3.678710 3.611021 32 H 8.100716 6.845048 6.601635 4.734151 3.122976 33 H 6.764185 3.312854 4.896945 4.257298 2.133704 34 H 4.181699 4.768269 5.748204 0.974605 3.199674 35 H 2.833640 2.264380 6.201363 3.359324 4.124785 36 H 2.452725 7.168368 10.640550 6.095098 6.895390 37 H 4.417683 8.629505 11.423275 6.634248 7.309809 38 H 6.770332 10.718502 12.777470 8.044267 8.803841 39 H 7.120244 9.717214 9.909009 5.842302 7.429372 40 H 4.918911 7.341910 8.088435 3.664144 5.587129 41 H 6.584671 4.511614 2.584910 2.261686 3.729592 42 H 8.839696 4.505492 2.590535 5.988544 6.013160 43 H 7.304823 2.557078 4.509092 5.760787 5.348608 44 H 4.129029 2.281609 6.141193 3.361458 2.079702 45 H 3.570320 3.827503 6.742726 2.709304 2.048464 46 H 4.184443 4.688574 5.546293 2.586791 5.141932 47 H 3.445571 4.416789 6.589211 3.921012 5.942405 48 H 4.599744 3.546655 4.875769 3.304778 5.219310 6 7 8 9 10 6 N 0.000000 7 N 2.259662 0.000000 8 N 4.458269 6.423845 0.000000 9 N 9.167535 11.280517 7.627780 0.000000 10 C 1.319495 1.359739 5.747142 9.969139 0.000000 11 C 2.201905 1.321199 5.644173 11.324666 2.088792 12 C 2.435428 3.603686 3.329927 9.969942 3.474887 13 C 3.279839 4.362866 2.966600 10.008900 4.253865 14 C 4.613713 5.856956 2.480837 10.052272 5.710150 15 C 5.707545 6.853101 3.183887 10.381783 6.720499 16 C 4.748592 6.429580 1.301734 8.884996 6.007546 17 C 6.122487 8.098448 2.308389 7.752652 7.439839 18 C 5.299017 7.399447 1.381522 6.859440 6.606978 19 C 8.246934 10.413224 6.487606 1.158088 9.132174 20 C 5.670407 7.898062 2.466859 5.385228 6.904676 21 C 6.600102 8.844141 3.731376 4.831223 7.798863 22 C 7.309397 9.563176 4.876921 3.508817 8.406022 23 C 7.197051 9.420713 5.082229 2.596073 8.199222 24 C 6.354639 8.537776 4.251966 3.507157 7.351327 25 C 5.532685 7.732473 2.870895 4.830787 6.657710 26 C 3.965842 4.253930 4.434966 11.369839 4.562355 27 C 4.313622 4.312701 5.220608 11.593693 4.641412 28 C 5.375186 4.838933 6.569904 12.924107 5.452382 29 C 6.063065 5.291051 7.227895 13.981349 6.125787 30 C 5.820926 5.238783 6.686095 13.804227 6.064958 31 C 4.838772 4.737433 5.348387 12.560349 5.330502 32 H 2.099402 2.152006 6.379087 9.697812 1.080760 33 H 3.230052 2.151254 6.119949 12.257544 3.149930 34 H 3.199689 4.962823 1.986083 8.182696 4.321512 35 H 5.108260 6.103545 3.319156 10.939367 6.142769 36 H 7.007965 9.006792 3.351285 7.705854 8.315259 37 H 6.989097 9.180816 4.068187 5.637671 8.213347 38 H 8.151498 10.387150 5.835666 3.489687 9.220872 39 H 6.589863 8.667968 4.894714 3.486820 7.462944 40 H 5.096667 7.192476 2.524056 5.645994 6.192207 41 H 4.120350 4.402568 4.990509 10.825015 4.458688 42 H 6.999382 5.997092 8.303709 14.993662 6.933261 43 H 6.614832 5.912360 7.433438 14.692371 6.834748 44 H 3.264837 3.973548 4.016420 10.865609 4.129972 45 H 2.521546 4.197635 2.708414 9.094473 3.756310 46 H 5.585114 6.874879 2.992848 9.653299 6.585631 47 H 6.623068 7.853228 3.489316 10.574114 7.698093 48 H 6.026594 6.828778 4.185716 11.339777 6.888920 11 12 13 14 15 11 C 0.000000 12 C 2.526308 0.000000 13 C 3.339857 1.550541 0.000000 14 C 4.756124 2.547791 1.560273 0.000000 15 C 5.828677 3.915002 2.552002 1.534673 0.000000 16 C 5.437791 2.958947 2.521613 1.507328 2.484281 17 C 7.238317 4.781452 4.821537 3.914469 4.669917 18 C 6.678064 4.351798 4.272182 3.672049 4.353875 19 C 10.370456 8.900936 8.931216 8.926323 9.284838 20 C 7.390803 5.318308 5.287305 4.939984 5.494452 21 C 8.386847 6.356664 6.527150 6.145447 6.779982 22 C 9.263499 7.429512 7.594783 7.345731 7.899769 23 C 9.248036 7.608066 7.624078 7.540694 7.945922 24 C 8.356986 6.770282 6.600739 6.605636 6.892651 25 C 7.380862 5.577394 5.344886 5.242703 5.579269 26 C 3.203737 2.505674 1.523775 2.532633 3.009286 27 C 3.597287 3.571084 2.536860 3.622318 3.672977 28 C 4.222433 4.699389 3.806636 4.768752 4.683845 29 C 4.516126 5.052544 4.348217 5.124508 5.143158 30 C 4.203275 4.363238 3.843281 4.420481 4.690275 31 C 3.548456 3.085133 2.553808 3.118556 3.653738 32 H 3.132422 4.460640 5.178500 6.615761 7.564894 33 H 1.081450 2.857622 3.540228 4.813956 5.844524 34 H 4.338577 2.639077 1.930155 2.514500 3.082109 35 H 4.879534 2.763255 2.165715 1.092788 2.158704 36 H 8.168868 5.743788 5.881451 4.950062 5.667138 37 H 8.636151 6.514383 6.814079 6.304931 7.049751 38 H 10.107066 8.292462 8.556211 8.276148 8.877919 39 H 8.599983 7.227960 6.946465 7.086610 7.240404 40 H 6.820409 5.091976 4.629612 4.620427 4.808303 41 H 3.917710 3.826965 2.740346 3.871070 3.810831 42 H 5.339342 6.097427 5.431190 6.176429 6.112553 43 H 4.852336 5.038136 4.688588 5.093271 5.410917 44 H 2.737728 1.091030 2.189385 2.811547 4.235423 45 H 3.312357 1.091093 2.178956 2.765308 4.189624 46 H 6.006400 4.202100 2.774242 2.165614 1.091999 47 H 6.786112 4.710542 3.502645 2.169148 1.091955 48 H 5.787813 4.239353 2.811056 2.173087 1.092319 16 17 18 19 20 16 C 0.000000 17 C 2.430685 0.000000 18 C 2.224701 1.366890 0.000000 19 C 7.736689 6.607620 5.701361 0.000000 20 C 3.596073 2.535133 1.474301 4.227143 0.000000 21 C 4.715604 3.024795 2.501996 3.720779 1.401311 22 C 5.972988 4.402532 3.774265 2.454667 2.421220 23 C 6.315179 5.194714 4.263381 1.437988 2.789155 24 C 5.540976 4.938794 3.765474 2.454539 2.421576 25 C 4.156933 3.758067 2.487546 3.721379 1.400789 26 C 3.863825 6.244594 5.763250 10.319141 6.780541 27 C 4.888150 7.259807 6.592553 10.606524 7.426627 28 C 6.138699 8.544147 7.942541 11.955363 8.808335 29 C 6.578648 8.981257 8.566562 12.973446 9.579998 30 C 5.859737 8.187104 7.950894 12.747227 9.094244 31 C 4.511707 6.822460 6.588507 11.483997 7.751745 32 H 6.802467 8.066322 7.141206 8.955621 7.231270 33 H 5.691912 7.613110 7.196597 11.271503 8.062393 34 H 2.498218 4.262877 3.243287 7.130820 3.841027 35 H 2.119524 4.256929 4.326063 9.799802 5.700757 36 H 3.489427 1.079955 2.209862 6.600025 2.936165 37 H 4.817484 2.736859 2.725030 4.588069 2.161266 38 H 6.861156 5.068675 4.649221 2.674064 3.405575 39 H 6.186455 5.878559 4.636648 2.673974 3.406138 40 H 3.778823 4.026622 2.686634 4.596649 2.151335 41 H 4.925126 7.187989 6.346432 9.881291 6.997217 42 H 7.643880 10.047568 9.645008 14.000435 10.654256 43 H 6.494916 8.728267 8.634263 13.617588 9.850485 44 H 3.344470 5.086381 4.934503 9.779944 6.043934 45 H 2.573407 3.946711 3.499333 8.013606 4.407786 46 H 2.757660 4.782805 4.186622 8.593031 5.093619 47 H 2.696215 4.481210 4.407928 9.467527 5.606176 48 H 3.438508 5.704716 5.407710 10.259003 6.538525 21 22 23 24 25 21 C 0.000000 22 C 1.385995 0.000000 23 C 2.406924 1.400187 0.000000 24 C 2.792709 2.430279 1.399260 0.000000 25 C 2.418030 2.792562 2.406861 1.386970 0.000000 26 C 8.042581 9.089960 9.048999 7.954777 6.740645 27 C 8.750641 9.669366 9.432565 8.223694 7.130394 28 C 10.132035 11.055236 10.801982 9.575766 8.502692 29 C 10.860912 11.882208 11.758233 10.592059 9.440162 30 C 10.305635 11.422942 11.460045 10.391214 9.155227 31 C 8.941063 10.078941 10.170724 9.150250 7.885348 32 H 8.045685 8.486362 8.166401 7.360246 6.857262 33 H 9.078310 10.043931 10.095708 9.196044 8.137135 34 H 5.171071 6.054726 5.878354 4.755924 3.573966 35 H 6.792577 8.064563 8.391002 7.545363 6.169885 36 H 2.926051 4.245932 5.259902 5.278708 4.282106 37 H 1.084583 2.135735 3.386759 3.877088 3.404617 38 H 2.149107 1.083975 2.157587 3.410899 3.876497 39 H 3.876804 3.411076 2.156680 1.084119 2.150398 40 H 3.398586 3.876331 3.391560 2.144880 1.083805 41 H 8.344414 9.149484 8.778506 7.512727 6.519284 42 H 11.940759 12.952851 12.803425 11.618247 10.486244 43 H 11.010270 12.178991 12.302333 11.283912 10.016749 44 H 6.993232 8.146944 8.457095 7.697459 6.467848 45 H 5.350754 6.433705 6.705818 5.986296 4.807836 46 H 6.446705 7.439025 7.316609 6.167571 4.932581 47 H 6.798751 7.960136 8.113021 7.155954 5.839788 48 H 7.839382 8.945818 8.942750 7.837648 6.552348 26 27 28 29 30 26 C 0.000000 27 C 1.394471 0.000000 28 C 2.403583 1.386198 0.000000 29 C 2.824830 2.432592 1.385524 0.000000 30 C 2.444630 2.791769 2.381990 1.391230 0.000000 31 C 1.394818 2.381430 2.718587 2.393357 1.384943 32 H 5.529392 5.464161 6.243255 7.008248 7.059140 33 H 3.046895 3.547258 3.912522 3.882293 3.420291 34 H 3.199283 3.616075 5.001912 5.883906 5.639083 35 H 2.744489 4.021099 4.969848 5.025251 4.072770 36 H 7.297021 8.334688 9.612271 10.016085 9.175884 37 H 8.332848 9.179077 10.541631 11.153998 10.475223 38 H 10.064394 10.689453 12.075097 12.869643 12.363009 39 H 8.189408 8.276233 9.581286 10.692578 10.631917 40 H 5.929921 6.202289 7.556350 8.547845 8.357409 41 H 2.151383 1.082334 2.146416 3.405815 3.873935 42 H 3.907866 3.406273 2.145768 1.083325 2.165617 43 H 3.410571 3.874711 3.380397 2.166050 1.083554 44 H 2.745562 3.992496 4.918039 4.967155 4.029756 45 H 3.456420 4.473156 5.688783 6.111980 5.413309 46 H 3.354438 3.696807 4.805191 5.526363 5.303105 47 H 4.008618 4.727374 5.654982 5.993838 5.443896 48 H 2.669010 3.172467 3.936536 4.286645 3.922980 31 32 33 34 35 31 C 0.000000 32 H 6.366195 0.000000 33 H 2.963814 4.165180 0.000000 34 H 4.434381 4.948749 4.918876 0.000000 35 H 2.803944 7.124370 4.724962 3.518531 0.000000 36 H 7.815729 8.898526 8.544525 5.304703 5.199864 37 H 9.093003 8.532525 9.254443 5.704825 6.798002 38 H 11.005775 9.264934 10.887119 7.080996 8.931938 39 H 9.462908 7.372116 9.472785 5.029883 8.089549 40 H 7.143280 6.448428 7.546156 2.773031 5.632085 41 H 3.372055 5.133163 4.141828 3.185349 4.513096 42 H 3.388261 7.766215 4.643609 6.937037 6.032106 43 H 2.134987 7.848851 3.927684 6.557227 4.543554 44 H 2.793571 5.166269 2.695287 3.626471 2.581815 45 H 4.094570 4.604581 3.798329 2.520279 3.094416 46 H 4.300915 7.318912 6.185478 2.638402 3.062573 47 H 4.450073 8.543164 6.761855 3.907253 2.510742 48 H 3.123100 7.770962 5.650696 3.731990 2.483715 36 37 38 39 40 36 H 0.000000 37 H 2.309007 0.000000 38 H 4.710102 2.463540 0.000000 39 H 6.292396 4.961152 4.303910 0.000000 40 H 4.751807 4.299239 4.960283 2.478350 0.000000 41 H 8.265620 8.885794 10.193480 7.459746 5.541004 42 H 11.077642 12.237096 13.944422 11.680320 9.574950 43 H 9.665273 11.093703 13.085007 11.579301 9.264563 44 H 5.978737 7.001811 8.951469 8.220488 6.038460 45 H 4.859269 5.474241 7.259669 6.550890 4.493778 46 H 5.791443 6.874243 8.463469 6.401468 4.055089 47 H 5.368792 6.975569 8.888944 7.580127 5.182548 48 H 6.699756 8.111860 9.934717 8.108817 5.715269 41 42 43 44 45 41 H 0.000000 42 H 4.287040 0.000000 43 H 4.957000 2.527974 0.000000 44 H 4.490193 5.964243 4.499461 0.000000 45 H 4.558223 7.167217 6.060916 1.777215 0.000000 46 H 3.518766 6.489702 6.142457 4.759033 4.380529 47 H 4.887425 6.914689 6.032602 4.914661 4.849122 48 H 3.505632 5.189647 4.638389 4.442545 4.751458 46 47 48 46 H 0.000000 47 H 1.776429 0.000000 48 H 1.776608 1.772300 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360095 0.0724365 0.0649704 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6842349353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.004344 0.002358 0.001018 Rot= 1.000000 0.000089 -0.000073 -0.000037 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2286 218. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2432 2164. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88219304 A.U. after 10 cycles NFock= 10 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 -0.000063620 0.000028161 -0.000116181 2 9 -0.000509551 -0.000170851 0.000095945 3 9 -0.000622317 0.000203154 0.000340527 4 8 -0.000786013 0.000098573 0.000529546 5 7 -0.000589339 -0.000966042 0.000171749 6 7 -0.000076424 0.000232799 -0.000167383 7 7 -0.000555141 -0.000388824 0.000156992 8 7 -0.000126818 0.000024650 -0.000313936 9 7 -0.000396680 0.000102539 -0.000217485 10 6 0.000252988 0.000149444 -0.000107490 11 6 0.000484347 0.000566105 0.000123453 12 6 0.000555502 0.000266046 0.000065038 13 6 0.000277178 -0.000104024 0.000198658 14 6 0.000443363 0.000102691 0.000100199 15 6 -0.000021838 0.000003912 0.000049261 16 6 -0.000012279 -0.000095476 0.000069968 17 6 0.000021590 0.000130022 0.000102712 18 6 0.000170749 -0.000128245 -0.000152352 19 6 0.000622870 -0.000126643 0.000296961 20 6 0.000122417 -0.000025655 0.000051296 21 6 0.000218508 -0.000143182 -0.000235446 22 6 0.000018697 0.000038654 -0.000423788 23 6 -0.000016361 -0.000093570 0.000139436 24 6 -0.000419995 0.000142766 0.000175684 25 6 -0.000158969 0.000063712 0.000103184 26 6 0.000044692 -0.000061391 -0.000236446 27 6 -0.000124409 -0.000150486 0.000019795 28 6 0.000612683 -0.000151352 -0.000498640 29 6 0.000038604 -0.000016631 0.000001059 30 6 0.000024335 -0.000063628 0.000097908 31 6 0.000257913 0.000065792 -0.000182961 32 1 -0.000010650 0.000011641 -0.000007990 33 1 0.000058265 -0.000056219 -0.000139834 34 1 0.000142549 0.000122861 -0.000153071 35 1 -0.000125052 0.000352462 -0.000196119 36 1 0.000054263 -0.000005917 -0.000038374 37 1 -0.000059249 0.000082914 -0.000037414 38 1 0.000122177 -0.000056256 0.000033895 39 1 0.000032238 -0.000010682 0.000107718 40 1 -0.000070553 0.000057540 -0.000020931 41 1 -0.000026626 0.000102608 0.000061115 42 1 0.000064024 -0.000038797 0.000028222 43 1 -0.000059845 -0.000005346 0.000043514 44 1 0.000032988 0.000008581 -0.000073566 45 1 0.000076587 -0.000077983 0.000140313 46 1 0.000027639 0.000065917 -0.000015761 47 1 -0.000026765 -0.000094202 0.000017429 48 1 0.000081327 0.000007859 0.000013593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966042 RMS 0.000233900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733151 RMS 0.000166744 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= -1.25D-04 DEPred=-1.33D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 7.1352D-01 3.6894D-01 Trust test= 9.43D-01 RLast= 1.23D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00258 0.00306 0.00621 0.00744 0.00815 Eigenvalues --- 0.01094 0.01106 0.01228 0.01489 0.01502 Eigenvalues --- 0.01639 0.01687 0.01759 0.01793 0.01831 Eigenvalues --- 0.02072 0.02098 0.02109 0.02151 0.02157 Eigenvalues --- 0.02184 0.02185 0.02195 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02261 0.02267 0.02271 0.02366 0.02464 Eigenvalues --- 0.02514 0.02554 0.02830 0.04252 0.04577 Eigenvalues --- 0.04922 0.05348 0.05375 0.05595 0.05652 Eigenvalues --- 0.05868 0.06656 0.07512 0.09415 0.12647 Eigenvalues --- 0.15487 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 0.16904 Eigenvalues --- 0.17300 0.18685 0.20269 0.21982 0.22094 Eigenvalues --- 0.22405 0.22841 0.23313 0.23503 0.23645 Eigenvalues --- 0.23788 0.24176 0.24572 0.24787 0.24971 Eigenvalues --- 0.24991 0.24996 0.24999 0.25000 0.25162 Eigenvalues --- 0.26445 0.26917 0.28318 0.29025 0.29529 Eigenvalues --- 0.30753 0.31231 0.32962 0.34290 0.34522 Eigenvalues --- 0.34533 0.34612 0.34663 0.34931 0.35154 Eigenvalues --- 0.35376 0.35454 0.35492 0.35530 0.35548 Eigenvalues --- 0.35566 0.35606 0.35754 0.35827 0.36040 Eigenvalues --- 0.36673 0.38277 0.39733 0.41891 0.42546 Eigenvalues --- 0.43103 0.43209 0.44553 0.45717 0.45770 Eigenvalues --- 0.46722 0.46799 0.46876 0.47051 0.47210 Eigenvalues --- 0.47777 0.48004 0.48129 0.49605 0.52377 Eigenvalues --- 0.52592 0.53708 0.54125 0.56339 0.59528 Eigenvalues --- 0.62834 0.64832 1.29397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.58328667D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36958 0.44252 0.10576 -0.11873 0.20087 Iteration 1 RMS(Cart)= 0.02130325 RMS(Int)= 0.00009255 Iteration 2 RMS(Cart)= 0.00016545 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27813 -0.00008 0.00033 -0.00074 -0.00041 3.27772 R2 3.24415 0.00014 -0.00006 0.00072 0.00066 3.24481 R3 2.55691 0.00041 -0.00007 0.00098 0.00091 2.55782 R4 2.54113 -0.00073 -0.00002 -0.00146 -0.00148 2.53965 R5 2.65763 -0.00058 -0.00010 -0.00119 -0.00129 2.65634 R6 1.84174 -0.00021 -0.00016 -0.00008 -0.00025 1.84149 R7 2.54788 -0.00005 0.00018 -0.00077 -0.00060 2.54729 R8 2.54117 0.00029 0.00005 0.00087 0.00092 2.54210 R9 2.74146 -0.00060 0.00042 -0.00262 -0.00219 2.73927 R10 2.49348 0.00005 -0.00005 0.00011 0.00005 2.49354 R11 2.56953 -0.00023 0.00011 -0.00061 -0.00051 2.56903 R12 2.49670 -0.00048 0.00013 -0.00172 -0.00159 2.49511 R13 2.45992 -0.00032 0.00006 -0.00058 -0.00052 2.45940 R14 2.61070 -0.00022 0.00024 -0.00095 -0.00070 2.60999 R15 2.18847 -0.00044 0.00008 -0.00052 -0.00044 2.18803 R16 2.04234 -0.00001 0.00004 -0.00028 -0.00024 2.04210 R17 2.04365 0.00004 -0.00003 0.00014 0.00011 2.04375 R18 2.93010 -0.00012 0.00096 -0.00234 -0.00139 2.92871 R19 2.06175 -0.00001 -0.00020 0.00064 0.00045 2.06220 R20 2.06187 0.00015 -0.00030 0.00101 0.00072 2.06259 R21 2.94849 -0.00064 0.00090 -0.00304 -0.00214 2.94635 R22 2.87952 0.00010 -0.00024 0.00036 0.00012 2.87964 R23 2.90011 -0.00003 -0.00010 0.00017 0.00006 2.90017 R24 2.84844 -0.00045 0.00080 -0.00251 -0.00170 2.84674 R25 2.06507 0.00034 -0.00002 0.00085 0.00083 2.06590 R26 2.06358 -0.00002 -0.00007 0.00005 -0.00002 2.06356 R27 2.06350 0.00008 -0.00009 0.00047 0.00037 2.06387 R28 2.06418 -0.00001 0.00012 -0.00031 -0.00019 2.06400 R29 2.58305 0.00008 -0.00012 0.00029 0.00017 2.58322 R30 2.04082 -0.00006 0.00005 -0.00032 -0.00027 2.04055 R31 2.78602 -0.00003 0.00005 -0.00011 -0.00006 2.78596 R32 2.71740 0.00021 -0.00019 0.00097 0.00078 2.71819 R33 2.64809 -0.00030 0.00022 -0.00121 -0.00099 2.64710 R34 2.64711 -0.00036 0.00032 -0.00155 -0.00123 2.64588 R35 2.61915 -0.00001 -0.00009 0.00023 0.00013 2.61928 R36 2.04957 0.00007 -0.00003 0.00027 0.00024 2.04980 R37 2.64597 -0.00026 0.00026 -0.00121 -0.00095 2.64502 R38 2.04842 0.00001 0.00002 -0.00002 0.00000 2.04842 R39 2.64422 -0.00022 0.00015 -0.00085 -0.00070 2.64352 R40 2.62099 0.00005 -0.00013 0.00042 0.00029 2.62129 R41 2.04869 -0.00001 0.00005 -0.00015 -0.00010 2.04859 R42 2.04809 0.00001 -0.00002 0.00007 0.00005 2.04814 R43 2.63517 -0.00008 0.00003 -0.00037 -0.00034 2.63483 R44 2.63582 0.00003 -0.00010 0.00022 0.00012 2.63595 R45 2.61953 0.00009 0.00003 0.00010 0.00013 2.61966 R46 2.04531 -0.00006 0.00004 -0.00014 -0.00010 2.04521 R47 2.61826 -0.00008 0.00016 -0.00043 -0.00027 2.61800 R48 2.62904 0.00008 -0.00008 0.00033 0.00025 2.62930 R49 2.04719 -0.00003 0.00004 -0.00018 -0.00014 2.04705 R50 2.61716 -0.00012 0.00005 -0.00036 -0.00031 2.61685 R51 2.04762 0.00002 -0.00001 0.00009 0.00008 2.04770 A1 1.56271 -0.00022 0.00039 -0.00139 -0.00100 1.56172 A2 1.86610 0.00016 -0.00144 0.00481 0.00337 1.86947 A3 1.91458 -0.00022 -0.00031 0.00061 0.00030 1.91489 A4 2.11008 0.00019 -0.00052 0.00071 0.00020 2.11027 A5 2.25609 0.00003 0.00076 -0.00111 -0.00034 2.25575 A6 1.79015 0.00013 0.00047 -0.00174 -0.00127 1.78888 A7 1.78638 0.00024 0.00024 -0.00088 -0.00064 1.78574 A8 1.95441 -0.00000 0.00023 -0.00014 0.00009 1.95451 A9 2.00701 -0.00016 -0.00042 0.00179 0.00137 2.00838 A10 2.12393 0.00009 0.00024 -0.00091 -0.00067 2.12326 A11 2.15222 0.00007 0.00018 -0.00087 -0.00069 2.15153 A12 1.92661 0.00002 0.00002 0.00023 0.00025 1.92686 A13 2.14297 0.00004 -0.00019 0.00077 0.00058 2.14355 A14 2.21352 -0.00006 0.00014 -0.00093 -0.00079 2.21273 A15 1.94515 -0.00002 0.00037 -0.00055 -0.00018 1.94497 A16 1.90228 0.00002 0.00066 -0.00094 -0.00028 1.90200 A17 1.85944 -0.00003 -0.00080 0.00049 -0.00031 1.85913 A18 1.93301 -0.00002 0.00043 -0.00117 -0.00074 1.93227 A19 1.91859 0.00001 -0.00028 0.00039 0.00011 1.91870 A20 1.90354 0.00005 -0.00043 0.00189 0.00146 1.90500 A21 1.91397 -0.00037 0.00039 -0.00177 -0.00138 1.91259 A22 1.93133 0.00009 0.00103 -0.00156 -0.00053 1.93080 A23 1.86587 0.00028 -0.00093 0.00267 0.00174 1.86761 A24 1.91936 0.00021 0.00107 -0.00140 -0.00033 1.91904 A25 1.90552 0.00034 0.00027 0.00110 0.00137 1.90689 A26 1.92694 -0.00055 -0.00190 0.00110 -0.00080 1.92614 A27 1.93884 0.00012 -0.00052 0.00054 0.00002 1.93886 A28 1.92967 -0.00017 0.00251 -0.00540 -0.00290 1.92678 A29 1.88739 -0.00010 -0.00093 0.00087 -0.00006 1.88734 A30 1.91114 -0.00011 0.00057 -0.00229 -0.00172 1.90943 A31 1.90828 0.00003 -0.00117 0.00339 0.00223 1.91051 A32 1.88755 0.00024 -0.00053 0.00311 0.00258 1.89014 A33 1.91854 -0.00008 0.00007 -0.00106 -0.00098 1.91756 A34 1.92345 0.00009 -0.00005 0.00108 0.00103 1.92448 A35 1.92852 -0.00002 -0.00026 0.00036 0.00010 1.92862 A36 1.89995 0.00000 0.00016 -0.00016 0.00000 1.89995 A37 1.89977 -0.00001 0.00010 -0.00087 -0.00076 1.89900 A38 1.89306 0.00002 -0.00002 0.00064 0.00061 1.89367 A39 1.98741 0.00024 -0.00052 0.00141 0.00089 1.98829 A40 2.13324 0.00048 -0.00082 0.00253 0.00171 2.13495 A41 2.16223 -0.00072 0.00124 -0.00377 -0.00253 2.15971 A42 1.92597 0.00005 -0.00025 0.00092 0.00067 1.92664 A43 2.10953 0.00001 0.00025 -0.00035 -0.00010 2.10943 A44 2.24748 -0.00005 -0.00003 -0.00054 -0.00057 2.24690 A45 1.99418 -0.00007 0.00015 -0.00079 -0.00064 1.99353 A46 2.08491 0.00004 0.00003 0.00015 0.00018 2.08509 A47 2.20401 0.00003 -0.00018 0.00065 0.00047 2.20448 A48 2.11034 0.00004 -0.00009 0.00049 0.00040 2.11074 A49 2.09074 0.00007 -0.00004 0.00034 0.00030 2.09105 A50 2.08210 -0.00010 0.00014 -0.00083 -0.00070 2.08140 A51 2.10496 0.00008 -0.00011 0.00059 0.00048 2.10544 A52 2.09867 -0.00011 0.00017 -0.00109 -0.00092 2.09775 A53 2.07942 0.00004 -0.00006 0.00048 0.00042 2.07984 A54 2.08583 0.00014 -0.00012 0.00090 0.00078 2.08661 A55 2.10221 0.00007 -0.00012 0.00095 0.00083 2.10304 A56 2.09511 -0.00021 0.00024 -0.00186 -0.00161 2.09350 A57 2.08970 0.00016 -0.00011 0.00086 0.00076 2.09045 A58 2.09064 0.00015 -0.00020 0.00120 0.00100 2.09164 A59 2.10284 -0.00031 0.00031 -0.00207 -0.00176 2.10108 A60 2.08568 0.00021 -0.00023 0.00154 0.00131 2.08700 A61 2.09480 -0.00022 0.00026 -0.00189 -0.00164 2.09316 A62 2.10270 0.00001 -0.00003 0.00035 0.00032 2.10302 A63 2.10491 -0.00002 0.00002 -0.00014 -0.00013 2.10479 A64 2.08424 -0.00008 0.00015 -0.00101 -0.00086 2.08338 A65 2.09401 0.00010 -0.00017 0.00116 0.00099 2.09499 A66 2.10649 0.00011 0.00015 -0.00042 -0.00026 2.10623 A67 2.12985 -0.00017 -0.00015 0.00000 -0.00014 2.12971 A68 2.04639 0.00007 0.00005 0.00038 0.00043 2.04683 A69 2.08787 -0.00002 -0.00000 -0.00010 -0.00010 2.08776 A70 2.09561 -0.00005 -0.00005 -0.00037 -0.00041 2.09520 A71 2.09971 0.00007 0.00004 0.00047 0.00051 2.10022 A72 2.06739 0.00012 0.00004 0.00048 0.00052 2.06792 A73 2.07393 -0.00007 0.00009 -0.00045 -0.00037 2.07357 A74 2.14186 -0.00005 -0.00013 -0.00003 -0.00016 2.14170 A75 2.06207 0.00003 0.00013 -0.00001 0.00012 2.06219 A76 2.09828 -0.00009 -0.00012 -0.00047 -0.00059 2.09768 A77 2.12284 0.00006 -0.00002 0.00048 0.00047 2.12331 A78 2.07882 0.00002 -0.00010 0.00023 0.00013 2.07895 A79 2.12324 0.00006 0.00003 0.00043 0.00046 2.12370 A80 2.08112 -0.00008 0.00007 -0.00066 -0.00058 2.08053 A81 2.07826 0.00004 -0.00010 0.00062 0.00051 2.07878 A82 2.05547 0.00001 0.00007 -0.00010 -0.00004 2.05543 A83 2.14936 -0.00005 0.00004 -0.00046 -0.00042 2.14894 A84 3.14382 -0.00020 -0.00304 -0.00252 -0.00556 3.13826 A85 3.13932 0.00018 0.00500 -0.00290 0.00210 3.14142 D1 -0.00076 0.00005 0.00338 -0.00536 -0.00198 -0.00274 D2 3.11511 0.00003 -0.00070 0.00178 0.00109 3.11620 D3 0.00836 -0.00007 -0.00268 0.00356 0.00088 0.00925 D4 -3.11327 -0.00001 -0.00104 0.00227 0.00123 -3.11204 D5 1.22287 -0.00015 -0.00658 0.00577 -0.00081 1.22206 D6 -0.89751 -0.00022 -0.00885 0.00971 0.00085 -0.89666 D7 -2.99658 0.00022 -0.00658 0.00763 0.00106 -2.99552 D8 0.00734 -0.00003 -0.00034 0.00017 -0.00017 0.00718 D9 3.08061 0.00002 -0.00103 0.00315 0.00211 3.08272 D10 -0.00874 0.00003 -0.00026 0.00085 0.00060 -0.00815 D11 -3.13737 -0.00006 0.00082 -0.00413 -0.00331 -3.14068 D12 -3.07460 -0.00003 0.00062 -0.00256 -0.00195 -3.07656 D13 0.07995 -0.00012 0.00169 -0.00755 -0.00586 0.07409 D14 -1.56829 -0.00003 -0.00033 -0.00153 -0.00186 -1.57015 D15 2.57620 -0.00001 -0.00156 0.00095 -0.00061 2.57559 D16 0.52454 -0.00006 -0.00096 -0.00106 -0.00202 0.52252 D17 1.49019 0.00002 -0.00126 0.00219 0.00094 1.49113 D18 -0.64850 0.00004 -0.00249 0.00467 0.00219 -0.64631 D19 -2.70016 -0.00001 -0.00188 0.00267 0.00078 -2.69938 D20 -0.00382 0.00002 0.00083 -0.00116 -0.00033 -0.00415 D21 3.13130 0.00001 -0.00020 0.00056 0.00037 3.13167 D22 -0.00118 -0.00001 -0.00098 0.00166 0.00068 -0.00050 D23 -3.13618 0.00001 0.00006 -0.00010 -0.00003 -3.13622 D24 0.00588 -0.00001 0.00071 -0.00145 -0.00074 0.00514 D25 3.13385 0.00008 -0.00043 0.00381 0.00337 3.13723 D26 -0.00708 -0.00003 -0.00308 0.00557 0.00249 -0.00459 D27 -3.12245 -0.00002 0.00110 -0.00182 -0.00070 -3.12316 D28 0.01392 -0.00003 0.00095 -0.00276 -0.00181 0.01212 D29 -3.14105 -0.00001 0.00095 -0.00225 -0.00130 3.14083 D30 0.94614 0.00008 -0.00745 0.00447 -0.00298 0.94316 D31 3.07370 0.00009 -0.00521 0.00046 -0.00475 3.06895 D32 -1.09281 -0.00024 -0.00671 0.00163 -0.00508 -1.09789 D33 3.06708 0.00008 -0.00607 0.00208 -0.00399 3.06309 D34 -1.08855 0.00008 -0.00383 -0.00192 -0.00575 -1.09430 D35 1.02812 -0.00025 -0.00533 -0.00075 -0.00608 1.02205 D36 -1.11139 0.00013 -0.00651 0.00395 -0.00256 -1.11395 D37 1.01617 0.00013 -0.00427 -0.00006 -0.00433 1.01184 D38 3.13284 -0.00019 -0.00577 0.00112 -0.00466 3.12819 D39 -1.00891 -0.00013 -0.00787 0.00009 -0.00778 -1.01669 D40 1.11668 -0.00030 -0.00578 -0.00615 -0.01193 1.10476 D41 -3.10304 -0.00017 -0.00554 -0.00496 -0.01049 -3.11353 D42 -3.12610 0.00015 -0.00975 0.00426 -0.00548 -3.13159 D43 -1.00051 -0.00003 -0.00765 -0.00198 -0.00963 -1.01014 D44 1.06295 0.00010 -0.00741 -0.00078 -0.00820 1.05475 D45 1.05328 -0.00007 -0.00956 0.00310 -0.00646 1.04682 D46 -3.10431 -0.00024 -0.00747 -0.00314 -0.01061 -3.11492 D47 -1.04085 -0.00011 -0.00723 -0.00194 -0.00917 -1.05002 D48 -0.01411 -0.00014 -0.01237 -0.00364 -0.01601 -0.03013 D49 -3.12232 -0.00025 -0.01492 -0.00228 -0.01719 -3.13951 D50 2.05513 -0.00024 -0.01228 -0.00366 -0.01595 2.03918 D51 -1.05308 -0.00035 -0.01483 -0.00230 -0.01713 -1.07020 D52 -2.11600 -0.00010 -0.01197 -0.00400 -0.01598 -2.13197 D53 1.05899 -0.00021 -0.01452 -0.00264 -0.01716 1.04183 D54 1.01829 -0.00009 0.00390 -0.01135 -0.00745 1.01084 D55 3.11242 -0.00009 0.00411 -0.01153 -0.00742 3.10500 D56 -1.07883 -0.00002 0.00389 -0.00982 -0.00594 -1.08477 D57 -1.11808 0.00012 0.00069 -0.00334 -0.00265 -1.12072 D58 0.97606 0.00012 0.00090 -0.00352 -0.00262 0.97344 D59 3.06799 0.00019 0.00068 -0.00181 -0.00113 3.06686 D60 3.09996 -0.00013 0.00168 -0.00777 -0.00608 3.09388 D61 -1.08909 -0.00012 0.00189 -0.00795 -0.00606 -1.09515 D62 1.00284 -0.00005 0.00167 -0.00624 -0.00457 0.99827 D63 2.38599 -0.00008 -0.00035 -0.00722 -0.00757 2.37842 D64 -0.78394 -0.00009 -0.00487 0.00074 -0.00413 -0.78807 D65 -1.75537 -0.00012 0.00105 -0.01165 -0.01060 -1.76598 D66 1.35788 -0.00013 -0.00347 -0.00370 -0.00717 1.35071 D67 0.32262 -0.00001 -0.00034 -0.00704 -0.00738 0.31524 D68 -2.84731 -0.00001 -0.00486 0.00091 -0.00395 -2.85126 D69 -0.01424 0.00007 0.00159 -0.00130 0.00029 -0.01394 D70 -3.14137 0.00005 0.00159 -0.00184 -0.00025 3.14157 D71 3.10538 0.00000 -0.00020 0.00013 -0.00008 3.10530 D72 -0.02175 -0.00002 -0.00021 -0.00041 -0.00062 -0.02238 D73 2.85341 0.00000 -0.00091 0.00196 0.00105 2.85446 D74 -0.28913 -0.00000 -0.00105 0.00190 0.00085 -0.28829 D75 -0.30332 0.00002 -0.00091 0.00252 0.00161 -0.30171 D76 2.83732 0.00002 -0.00105 0.00246 0.00141 2.83873 D77 3.12923 -0.00001 -0.00022 -0.00009 -0.00031 3.12893 D78 -0.03021 -0.00003 -0.00003 -0.00149 -0.00151 -0.03172 D79 -0.01141 -0.00000 -0.00008 -0.00003 -0.00011 -0.01152 D80 3.11233 -0.00002 0.00011 -0.00143 -0.00131 3.11101 D81 -3.13266 0.00001 0.00015 0.00031 0.00046 -3.13220 D82 0.00075 0.00002 -0.00002 0.00095 0.00094 0.00169 D83 0.00799 0.00001 0.00001 0.00025 0.00027 0.00826 D84 3.14141 0.00001 -0.00015 0.00089 0.00074 -3.14103 D85 0.00707 0.00000 0.00012 -0.00033 -0.00021 0.00686 D86 3.13942 -0.00001 0.00011 -0.00064 -0.00053 3.13889 D87 -3.11687 0.00002 -0.00007 0.00107 0.00100 -3.11587 D88 0.01548 0.00001 -0.00008 0.00076 0.00068 0.01616 D89 3.13838 -0.00000 -0.00013 0.00036 0.00023 3.13860 D90 0.00076 0.00000 -0.00011 0.00048 0.00037 0.00114 D91 0.00598 0.00000 -0.00012 0.00065 0.00053 0.00651 D92 -3.13163 0.00001 -0.00009 0.00077 0.00068 -3.13095 D93 3.14145 0.00000 0.00007 -0.00013 -0.00007 3.14138 D94 0.00370 -0.00001 0.00015 -0.00079 -0.00064 0.00306 D95 -0.00413 -0.00000 0.00004 -0.00025 -0.00021 -0.00434 D96 3.14130 -0.00001 0.00013 -0.00091 -0.00078 3.14052 D97 -0.00031 -0.00000 0.00001 -0.00011 -0.00011 -0.00042 D98 -3.13368 -0.00001 0.00017 -0.00075 -0.00058 -3.13426 D99 3.13742 0.00001 -0.00008 0.00054 0.00046 3.13788 D100 0.00405 0.00000 0.00009 -0.00009 -0.00001 0.00405 D101 -3.10963 -0.00002 -0.00029 -0.00046 -0.00075 -3.11037 D102 0.02869 -0.00009 -0.00107 -0.00176 -0.00283 0.02587 D103 0.00012 0.00008 0.00213 -0.00177 0.00037 0.00050 D104 3.13845 0.00001 0.00136 -0.00307 -0.00171 3.13674 D105 -0.01826 -0.00016 -0.00063 -0.00293 -0.00356 -0.02182 D106 3.10788 0.00005 0.00025 0.00118 0.00143 3.10931 D107 -3.12756 -0.00027 -0.00309 -0.00160 -0.00469 -3.13225 D108 -0.00141 -0.00006 -0.00221 0.00251 0.00030 -0.00112 D109 3.14036 -0.00003 -0.00078 0.00087 0.00008 3.14044 D110 0.00100 -0.00004 -0.00067 0.00010 -0.00057 0.00043 D111 0.00204 0.00004 0.00000 0.00217 0.00217 0.00422 D112 -3.13732 0.00003 0.00011 0.00141 0.00152 -3.13580 D113 -3.14020 -0.00004 -0.00075 0.00018 -0.00057 -3.14077 D114 0.00035 0.00001 0.00019 -0.00040 -0.00021 0.00013 D115 -0.00085 -0.00003 -0.00086 0.00094 0.00009 -0.00076 D116 3.13970 0.00002 0.00008 0.00037 0.00044 3.14014 D117 -0.00041 0.00005 0.00083 -0.00026 0.00057 0.00016 D118 3.13923 0.00009 0.00119 0.00040 0.00159 3.14082 D119 -3.14095 -0.00000 -0.00011 0.00032 0.00021 -3.14074 D120 -0.00130 0.00004 0.00024 0.00098 0.00123 -0.00007 D121 3.12791 0.00020 0.00159 0.00256 0.00415 3.13206 D122 0.00157 -0.00000 0.00072 -0.00151 -0.00078 0.00079 D123 -0.01179 0.00016 0.00124 0.00191 0.00316 -0.00863 D124 -3.13812 -0.00005 0.00038 -0.00215 -0.00178 -3.13989 Item Value Threshold Converged? Maximum Force 0.000733 0.000002 NO RMS Force 0.000167 0.000001 NO Maximum Displacement 0.097483 0.000006 NO RMS Displacement 0.021309 0.000004 NO Predicted change in Energy=-3.694729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977307 7.915397 6.655172 2 9 0 -2.018671 10.798034 2.883116 3 9 0 2.356945 9.534176 -0.047956 4 8 0 1.094066 8.401327 4.442577 5 7 0 1.141687 11.156590 5.065836 6 7 0 2.183490 10.873461 5.872990 7 7 0 2.727153 12.524102 4.427510 8 7 0 -0.486349 7.367198 6.489409 9 7 0 3.731381 4.267827 12.041441 10 6 0 3.106450 11.718791 5.455016 11 6 0 1.484265 12.135610 4.209230 12 6 0 -0.086875 10.390798 5.139402 13 6 0 -0.052649 9.171769 4.183002 14 6 0 -1.342687 8.315498 4.366080 15 6 0 -1.329271 7.091802 3.439952 16 6 0 -1.471582 7.859473 5.796028 17 6 0 -2.204044 7.224669 8.023865 18 6 0 -0.879815 7.007305 7.763471 19 6 0 2.954780 4.731817 11.318788 20 6 0 0.108865 6.428885 8.691593 21 6 0 -0.144544 6.368788 10.067957 22 6 0 0.783069 5.810057 10.933133 23 6 0 1.987192 5.309302 10.424760 24 6 0 2.256692 5.371818 9.053500 25 6 0 1.319581 5.929635 8.196307 26 6 0 0.057272 9.664063 2.745071 27 6 0 1.174830 9.354904 1.970774 28 6 0 1.269280 9.845211 0.677558 29 6 0 0.290907 10.642132 0.105727 30 6 0 -0.828904 10.956574 0.869300 31 6 0 -0.923161 10.466010 2.160837 32 1 0 4.085728 11.759825 5.910101 33 1 0 0.804109 12.528499 3.465802 34 1 0 0.963726 7.976331 5.309750 35 1 0 -2.204879 8.943737 4.127150 36 1 0 -2.761321 7.003275 8.921875 37 1 0 -1.065066 6.776723 10.471466 38 1 0 0.585750 5.766966 11.998127 39 1 0 3.192108 4.982650 8.667824 40 1 0 1.517782 5.975679 7.131748 41 1 0 1.964982 8.739588 2.381106 42 1 0 0.407362 11.004245 -0.908545 43 1 0 -1.628002 11.575866 0.479297 44 1 0 -0.927431 11.044711 4.901224 45 1 0 -0.179290 10.050804 6.172445 46 1 0 -0.444057 6.484550 3.640151 47 1 0 -2.220300 6.482325 3.605497 48 1 0 -1.312609 7.404211 2.393498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843241 0.000000 3 F 8.718177 5.416137 0.000000 4 O 4.659161 4.226732 4.800323 0.000000 5 N 5.476991 3.857550 5.500904 2.825278 0.000000 6 N 5.999647 5.157829 6.073004 3.056857 1.347967 7 N 7.664431 5.280844 5.395045 4.434465 2.188893 8 N 2.555948 5.208071 7.450991 2.785077 4.363090 9 N 9.344686 12.632562 13.258093 9.043450 10.140052 10 C 7.274495 5.807696 5.967998 4.010024 2.080343 11 C 6.610480 3.977217 5.064845 3.761858 1.345219 12 C 4.096310 2.998084 5.797823 2.416233 1.449557 13 C 4.030349 2.863509 4.882468 1.405673 2.478981 14 C 2.841127 2.969701 5.886949 2.439464 3.838434 15 C 3.705667 3.810708 5.631952 2.931327 5.027090 16 C 1.734492 4.173668 7.184316 2.950929 4.270051 17 C 1.717080 6.263434 9.554619 5.008761 5.950114 18 C 2.540163 6.283668 8.824970 4.107048 5.346052 19 C 8.189881 11.519322 12.354065 8.013104 9.146826 20 C 3.985121 7.573261 9.543397 4.786992 6.046820 21 C 4.697196 8.645954 10.890768 6.108214 7.042632 22 C 6.072383 9.875852 11.701730 6.995622 7.946019 23 C 6.756314 10.151332 11.298853 6.792997 7.976449 24 C 6.294165 9.262624 10.008585 5.638283 7.113950 25 C 4.978112 7.941993 9.057412 4.500068 6.095290 26 C 5.249323 2.369491 3.620272 2.356050 2.964715 27 C 6.423084 3.621249 2.346232 2.650593 3.581421 28 C 7.582186 4.072221 1.343923 4.036195 4.581810 29 C 7.810988 3.615570 2.349404 4.947175 5.058772 30 C 6.880458 2.344384 3.607521 4.795353 4.640490 31 C 5.560952 1.353540 4.062780 3.679464 3.630360 32 H 8.075965 6.881233 6.590952 4.731086 3.121546 33 H 6.764015 3.361863 4.870704 4.251084 2.134526 34 H 4.164806 4.769199 5.750909 0.974474 3.194560 35 H 2.836375 2.240695 6.212115 3.358086 4.120358 36 H 2.452868 7.170658 10.632967 6.073111 6.881318 37 H 4.417844 8.640797 11.400524 6.606716 7.298893 38 H 6.771876 10.732106 12.745082 8.017767 8.798510 39 H 7.121338 9.717704 9.868065 5.825963 7.436134 40 H 4.918888 7.335699 8.057000 3.646223 5.590284 41 H 6.585830 4.512063 2.585604 2.263311 3.705063 42 H 8.843459 4.506091 2.588936 5.990096 6.021268 43 H 7.304867 2.556558 4.508470 5.761505 5.374319 44 H 4.131698 2.307470 6.128885 3.359210 2.078668 45 H 3.552729 3.842052 6.737417 2.708257 2.047517 46 H 4.189873 4.653887 5.545085 2.585294 5.135672 47 H 3.453588 4.380392 6.603990 3.920241 5.940058 48 H 4.603737 3.500897 4.895210 3.314370 5.219703 6 7 8 9 10 6 N 0.000000 7 N 2.260443 0.000000 8 N 4.449931 6.416517 0.000000 9 N 9.169523 11.275926 7.630230 0.000000 10 C 1.319523 1.359471 5.737119 9.964357 0.000000 11 C 2.202280 1.320357 5.640947 11.326742 2.087392 12 C 2.434271 3.602296 3.335304 9.985389 3.472824 13 C 3.279044 4.361791 2.960420 10.006128 4.252675 14 C 4.609542 5.854889 2.478127 10.051914 5.706401 15 C 5.706146 6.851258 3.175776 10.371627 6.719013 16 C 4.738100 6.423472 1.301459 8.886840 5.997416 17 C 6.098393 8.082974 2.307671 7.753264 7.416028 18 C 5.282510 7.387416 1.381149 6.860678 6.589186 19 C 8.244476 10.404866 6.489183 1.157853 9.122754 20 C 5.657105 7.886033 2.466642 5.386490 6.887965 21 C 6.581000 8.828884 3.730906 4.830266 7.776293 22 C 7.294127 9.548875 4.876761 3.507045 8.385763 23 C 7.191454 9.411052 5.083339 2.596251 8.187347 24 C 6.355240 8.530902 4.252102 3.510170 7.345423 25 C 5.530421 7.724772 2.870796 4.833574 6.649956 26 C 3.970808 4.258954 4.426192 11.359618 4.567624 27 C 4.307053 4.299893 5.208508 11.568606 4.632393 28 C 5.374533 4.833632 6.557469 12.896007 5.450652 29 C 6.074266 5.306121 7.216697 13.961730 6.140144 30 C 5.841091 5.269112 6.677320 13.796821 6.090712 31 C 4.857713 4.764278 5.341346 12.558207 5.353395 32 H 2.098935 2.151261 6.366682 9.687565 1.080635 33 H 3.230542 2.150116 6.119355 12.261697 3.148551 34 H 3.193497 4.956838 1.966050 8.168756 4.314902 35 H 5.101919 6.101981 3.319501 10.942546 6.137945 36 H 6.980343 8.989005 3.350348 7.705164 8.287698 37 H 6.962927 9.162025 4.066983 5.636070 8.184764 38 H 8.133041 10.371053 5.835761 3.484866 9.197307 39 H 6.597731 8.664292 4.895161 3.490427 7.463583 40 H 5.100578 7.187303 2.522987 5.649944 6.190204 41 H 4.098099 4.369351 4.977011 10.790685 4.430296 42 H 7.011487 6.013724 8.291957 14.970990 6.949140 43 H 6.641745 5.954403 7.425476 14.690595 6.869734 44 H 3.263661 3.971019 4.030011 10.890978 4.127138 45 H 2.519755 4.196357 2.719649 9.120378 3.754061 46 H 5.581408 6.866783 2.983141 9.640011 6.580054 47 H 6.619438 7.852138 3.479445 10.558961 7.695164 48 H 6.030362 6.831557 4.178584 11.329675 6.893226 11 12 13 14 15 11 C 0.000000 12 C 2.525485 0.000000 13 C 3.338734 1.549807 0.000000 14 C 4.754947 2.545970 1.559140 0.000000 15 C 5.826472 3.913445 2.551108 1.534706 0.000000 16 C 5.435100 2.959084 2.517408 1.506427 2.482068 17 C 7.229966 4.777751 4.813723 3.912958 4.668527 18 C 6.672407 4.354597 4.264841 3.669862 4.347639 19 C 10.369396 8.914064 8.926211 8.924749 9.273547 20 C 7.385798 5.324765 5.279857 4.937244 5.485201 21 C 8.380569 6.361646 6.519037 6.143015 6.771763 22 C 9.258249 7.436889 7.587082 7.343178 7.890033 23 C 9.245769 7.619604 7.618343 7.538761 7.934972 24 C 8.355386 6.782524 6.595031 6.602476 6.879636 25 C 7.378214 5.587912 5.338639 5.239337 5.566863 26 C 3.207586 2.506340 1.523838 2.531044 3.003646 27 C 3.583122 3.564433 2.536572 3.627085 3.681119 28 C 4.214837 4.695197 3.806463 4.771540 4.686635 29 C 4.526954 5.054085 4.347893 5.121764 5.132921 30 C 4.230367 4.370868 3.843010 4.412112 4.668521 31 C 3.574798 3.094654 2.553821 3.108665 3.631300 32 H 3.130780 4.458568 5.177554 6.611738 7.564012 33 H 1.081508 2.857369 3.537802 4.813379 5.840347 34 H 4.333787 2.638642 1.931748 2.514973 3.088102 35 H 4.878993 2.757640 2.164997 1.093228 2.160692 36 H 8.159344 5.738909 5.873346 4.948709 5.666576 37 H 8.627419 6.515313 6.804852 6.302431 7.043526 38 H 10.101182 8.299057 8.548475 8.274178 8.869321 39 H 8.600037 7.242207 6.941959 7.083590 7.226482 40 H 6.818136 5.102709 4.623456 4.615837 4.793829 41 H 3.886656 3.813767 2.739425 3.880806 3.832553 42 H 5.350824 6.099037 5.430785 6.173629 6.101846 43 H 4.889981 5.049360 4.688160 5.081189 5.381593 44 H 2.735908 1.091268 2.188378 2.812014 4.233472 45 H 3.311804 1.091473 2.178674 2.761835 4.188635 46 H 5.998063 4.199299 2.769303 2.164920 1.091989 47 H 6.785862 4.709620 3.502189 2.170072 1.092153 48 H 5.788395 4.238173 2.813198 2.173114 1.092219 16 17 18 19 20 16 C 0.000000 17 C 2.429555 0.000000 18 C 2.224233 1.366980 0.000000 19 C 7.737945 6.609409 5.702828 0.000000 20 C 3.595649 2.535484 1.474269 4.228644 0.000000 21 C 4.715141 3.025291 2.501796 3.721567 1.400787 22 C 5.972722 4.403159 3.774301 2.455130 2.421157 23 C 6.315984 5.196094 4.264435 1.438402 2.790242 24 C 5.540720 4.938762 3.765192 2.455292 2.421060 25 C 4.156466 3.758029 2.487180 3.722704 1.400141 26 C 3.860347 6.239380 5.755070 10.306853 6.769798 27 C 4.885937 7.252214 6.579372 10.579533 7.407245 28 C 6.136303 8.538118 7.929848 11.925749 8.788778 29 C 6.574883 8.977792 8.557079 12.952250 9.565652 30 C 5.854718 8.185715 7.945371 12.737962 9.086675 31 C 4.506597 6.820708 6.584377 11.479872 7.746885 32 H 6.790394 8.037217 7.118851 8.940124 7.209095 33 H 5.692849 7.612854 7.196468 11.273111 8.062106 34 H 2.486130 4.238653 3.218447 7.113347 3.816050 35 H 2.120968 4.259059 4.327631 9.802143 5.701932 36 H 3.488183 1.079812 2.209520 6.601403 2.936140 37 H 4.816360 2.736544 2.724100 4.588982 2.160335 38 H 6.861285 5.069774 4.649584 2.673077 3.405690 39 H 6.186544 5.878757 4.636555 2.673359 3.405664 40 H 3.777449 4.025896 2.685479 4.598202 2.150247 41 H 4.924050 7.177499 6.329576 9.845003 6.971856 42 H 7.640112 10.044530 9.635155 13.976421 10.638875 43 H 6.488734 8.728416 8.630801 13.613870 9.846315 44 H 3.352987 5.096406 4.949280 9.803536 6.061902 45 H 2.571700 3.938836 3.504994 8.037342 4.421248 46 H 2.755726 4.781452 4.179106 8.578207 5.081918 47 H 2.693611 4.480326 4.400142 9.452015 5.594304 48 H 3.436531 5.703326 5.401986 10.247590 6.529767 21 22 23 24 25 21 C 0.000000 22 C 1.386065 0.000000 23 C 2.407098 1.399683 0.000000 24 C 2.790879 2.428300 1.398890 0.000000 25 C 2.416525 2.791480 2.407597 1.387125 0.000000 26 C 8.032697 9.078794 9.036933 7.940849 6.727210 27 C 8.730522 9.645896 9.407270 8.197586 7.107087 28 C 10.112567 11.031578 10.774870 9.546865 8.477373 29 C 10.848830 11.866925 11.738778 10.568972 9.419304 30 C 10.302011 11.417786 11.451153 10.377453 9.141726 31 C 8.939576 10.076820 10.166328 9.141721 7.876261 32 H 8.015375 8.458023 8.148327 7.350711 6.846124 33 H 9.079121 10.044847 10.096712 9.195132 8.135626 34 H 5.143247 6.028915 5.858657 4.740349 3.556376 35 H 6.794743 8.066548 8.393002 7.545405 6.169657 36 H 2.926363 4.246366 5.260854 5.278203 4.281695 37 H 1.084708 2.136161 3.387002 3.875366 3.403005 38 H 2.149669 1.083976 2.156149 3.408668 3.875410 39 H 3.874919 3.408768 2.155307 1.084067 2.150689 40 H 3.396938 3.875276 3.392394 2.145639 1.083831 41 H 8.316157 9.116811 8.744583 7.479827 6.490682 42 H 11.927936 12.936231 12.781707 11.592523 10.463371 43 H 11.011662 12.179512 12.298443 11.273775 10.006019 44 H 7.012297 8.167702 8.479352 7.717626 6.486189 45 H 5.360361 6.447808 6.727382 6.010607 4.829769 46 H 6.435822 7.426195 7.302267 6.151143 4.917002 47 H 6.788597 7.947731 8.098230 7.138446 5.823380 48 H 7.831590 8.936362 8.931882 7.824714 6.540290 26 27 28 29 30 26 C 0.000000 27 C 1.394292 0.000000 28 C 2.403412 1.386264 0.000000 29 C 2.824419 2.432422 1.385384 0.000000 30 C 2.444261 2.791691 2.382072 1.391364 0.000000 31 C 1.394882 2.381647 2.718879 2.393420 1.384777 32 H 5.535168 5.456672 6.243207 7.024291 7.085795 33 H 3.046672 3.527640 3.897528 3.887397 3.446665 34 H 3.201199 3.618535 5.004326 5.885664 5.640299 35 H 2.747060 4.030068 4.978164 5.028453 4.069203 36 H 7.292268 8.327140 9.606826 10.014083 9.176426 37 H 8.324275 9.161109 10.525465 11.145788 10.475138 38 H 10.054138 10.666214 12.052161 12.856258 12.360586 39 H 8.174462 8.248424 9.549143 10.665656 10.614768 40 H 5.914406 6.178384 7.529382 8.523261 8.338735 41 H 2.150926 1.082279 2.146737 3.405812 3.873808 42 H 3.907372 3.405849 2.145223 1.083251 2.165954 43 H 3.410113 3.874666 3.380639 2.166478 1.083597 44 H 2.743141 3.982774 4.909552 4.964193 4.034091 45 H 3.457227 4.469000 5.686335 6.113577 5.419019 46 H 3.340929 3.694123 4.796511 5.506162 5.274915 47 H 4.006385 4.738241 5.662066 5.988200 5.426017 48 H 2.665916 3.189240 3.945767 4.276598 3.895694 31 32 33 34 35 31 C 0.000000 32 H 6.389046 0.000000 33 H 2.990026 4.163470 0.000000 34 H 4.435594 4.941876 4.914047 0.000000 35 H 2.797589 7.119058 4.726723 3.517737 0.000000 36 H 7.815434 8.864402 8.544538 5.279229 5.202347 37 H 9.093818 8.495177 9.255057 5.674360 6.800402 38 H 11.005912 9.231915 10.888829 7.053974 8.934862 39 H 9.452172 7.371139 9.471188 5.020406 8.089215 40 H 7.129602 6.445394 7.542409 2.762112 5.629847 41 H 3.372006 5.106193 4.108533 3.187794 4.525272 42 H 3.388376 7.784292 4.649265 6.938659 6.035538 43 H 2.134516 7.885061 3.967605 6.557971 4.535165 44 H 2.800828 5.163427 2.694493 3.627440 2.577820 45 H 4.101066 4.602168 3.798942 2.520747 3.084127 46 H 4.274334 7.314379 6.173948 2.644773 3.063538 47 H 4.431631 8.539858 6.761862 3.908267 2.516129 48 H 3.095224 7.776883 5.647004 3.743467 2.484317 36 37 38 39 40 36 H 0.000000 37 H 2.308644 0.000000 38 H 4.711122 2.464852 0.000000 39 H 6.292121 4.959370 4.301066 0.000000 40 H 4.750919 4.297265 4.959223 2.479719 0.000000 41 H 8.254356 8.859343 10.160013 7.425850 5.514325 42 H 11.076347 12.228844 13.929935 11.649946 9.548079 43 H 9.667995 11.099194 13.089211 11.565290 9.247332 44 H 5.988489 7.018708 8.972756 8.240538 6.053874 45 H 4.849091 5.475928 7.271529 6.578710 4.517406 46 H 5.790976 6.865703 8.451698 6.383956 4.037203 47 H 5.369169 6.968699 8.878170 7.561107 5.163757 48 H 6.699196 8.106083 9.926391 8.094665 5.701125 41 42 43 44 45 41 H 0.000000 42 H 4.286800 0.000000 43 H 4.956903 2.528946 0.000000 44 H 4.475561 5.961269 4.508477 0.000000 45 H 4.548785 7.168935 6.069309 1.778643 0.000000 46 H 3.531835 6.468631 6.108537 4.755947 4.381870 47 H 4.910290 6.908613 6.005672 4.915871 4.846543 48 H 3.539207 5.178999 4.600689 4.437374 4.750716 46 47 48 46 H 0.000000 47 H 1.776582 0.000000 48 H 1.776036 1.772771 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2353727 0.0725996 0.0651172 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8904605748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000129 0.004092 -0.005760 Rot= 1.000000 -0.000207 0.000039 0.000034 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1279 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 543 167. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88220075 A.U. after 10 cycles NFock= 10 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 0.000212823 -0.000280930 0.000018603 2 9 0.000145340 0.000165002 0.000081628 3 9 -0.000053962 0.000030383 0.000047530 4 8 0.000230864 0.000348210 -0.000678872 5 7 -0.000548399 -0.000259088 -0.000248126 6 7 0.000064410 0.000678182 -0.000438456 7 7 -0.000088667 -0.000302160 0.000395089 8 7 -0.000187180 -0.000407065 0.000234775 9 7 0.000130141 -0.000079918 -0.000042720 10 6 0.001082727 -0.000042764 0.000388864 11 6 -0.000382542 0.000007915 -0.000161625 12 6 -0.000112963 0.000321565 -0.000041823 13 6 0.000386818 -0.000399329 0.000185892 14 6 -0.000082917 -0.000062198 0.000038832 15 6 -0.000092666 0.000002343 -0.000061327 16 6 -0.000275978 0.000312127 -0.000025302 17 6 0.000038126 0.000085547 0.000228388 18 6 -0.000181849 0.000029027 0.000099424 19 6 -0.000299701 0.000176730 0.000068294 20 6 -0.000108740 0.000034534 -0.000028093 21 6 -0.000035954 -0.000003026 0.000263396 22 6 -0.000252598 0.000104915 0.000100884 23 6 0.000226655 -0.000112254 -0.000128127 24 6 0.000007521 0.000043517 -0.000201723 25 6 0.000263110 -0.000095224 -0.000060352 26 6 0.000060255 0.000037518 0.000048993 27 6 -0.000005014 0.000052843 0.000072683 28 6 0.000169608 -0.000077563 -0.000201568 29 6 -0.000092176 0.000064890 0.000082963 30 6 -0.000000323 0.000017189 -0.000004597 31 6 -0.000009664 -0.000060462 -0.000097482 32 1 0.000091907 0.000021037 0.000055089 33 1 -0.000086779 -0.000081171 0.000017117 34 1 -0.000196101 -0.000010596 -0.000004348 35 1 0.000078804 -0.000222410 0.000021912 36 1 -0.000019135 -0.000010488 0.000049464 37 1 0.000013063 -0.000024625 0.000033863 38 1 -0.000056125 0.000014542 0.000024127 39 1 0.000037764 -0.000011395 -0.000066425 40 1 0.000055238 -0.000042906 -0.000004564 41 1 -0.000022293 -0.000018357 0.000041442 42 1 0.000011678 0.000002807 -0.000021048 43 1 -0.000005290 0.000000090 0.000002976 44 1 -0.000102981 -0.000037569 0.000019689 45 1 -0.000084528 0.000031676 -0.000061921 46 1 0.000034253 0.000035981 0.000033245 47 1 0.000059710 0.000036084 -0.000013043 48 1 -0.000016288 -0.000013153 -0.000063621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082727 RMS 0.000195643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799332 RMS 0.000171938 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= -7.70D-06 DEPred=-3.69D-05 R= 2.08D-01 Trust test= 2.08D-01 RLast= 5.92D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00300 0.00571 0.00746 0.00892 Eigenvalues --- 0.01096 0.01104 0.01218 0.01476 0.01503 Eigenvalues --- 0.01633 0.01703 0.01792 0.01797 0.01854 Eigenvalues --- 0.02078 0.02103 0.02116 0.02152 0.02157 Eigenvalues --- 0.02186 0.02186 0.02196 0.02208 0.02210 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02265 0.02267 0.02291 0.02380 0.02462 Eigenvalues --- 0.02500 0.02548 0.03212 0.04359 0.04558 Eigenvalues --- 0.04948 0.05342 0.05457 0.05570 0.05656 Eigenvalues --- 0.05868 0.06992 0.07715 0.09400 0.12637 Eigenvalues --- 0.15167 0.15916 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16056 0.16109 0.17039 Eigenvalues --- 0.18524 0.18813 0.20506 0.21890 0.22052 Eigenvalues --- 0.22394 0.22757 0.23402 0.23537 0.23598 Eigenvalues --- 0.23769 0.24176 0.24559 0.24918 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25166 0.25553 Eigenvalues --- 0.26812 0.27885 0.29021 0.29315 0.30086 Eigenvalues --- 0.30727 0.32768 0.33427 0.34342 0.34525 Eigenvalues --- 0.34568 0.34623 0.34682 0.34936 0.35284 Eigenvalues --- 0.35366 0.35492 0.35521 0.35530 0.35547 Eigenvalues --- 0.35599 0.35704 0.35772 0.36030 0.36258 Eigenvalues --- 0.36684 0.38997 0.39766 0.41885 0.42536 Eigenvalues --- 0.43091 0.43284 0.44014 0.45769 0.46447 Eigenvalues --- 0.46718 0.46831 0.46898 0.47047 0.47331 Eigenvalues --- 0.47755 0.48111 0.48336 0.50123 0.52463 Eigenvalues --- 0.52749 0.53544 0.54171 0.56035 0.59760 Eigenvalues --- 0.63989 0.64723 1.29259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.39470134D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83985 0.44106 -0.16623 -0.05304 -0.02769 RFO-DIIS coefs: -0.03395 Iteration 1 RMS(Cart)= 0.01069362 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27772 0.00004 -0.00014 0.00005 -0.00009 3.27763 R2 3.24481 -0.00002 0.00001 -0.00002 -0.00001 3.24480 R3 2.55782 -0.00003 -0.00003 0.00007 0.00003 2.55785 R4 2.53965 -0.00008 0.00011 -0.00022 -0.00012 2.53953 R5 2.65634 -0.00028 0.00013 -0.00049 -0.00036 2.65598 R6 1.84149 0.00003 0.00012 -0.00010 0.00003 1.84152 R7 2.54729 0.00043 -0.00016 0.00051 0.00035 2.54764 R8 2.54210 -0.00020 0.00002 -0.00022 -0.00019 2.54190 R9 2.73927 0.00013 0.00002 0.00003 0.00005 2.73932 R10 2.49354 0.00005 0.00000 0.00007 0.00007 2.49361 R11 2.56903 -0.00001 0.00000 -0.00007 -0.00007 2.56896 R12 2.49511 0.00055 -0.00010 0.00051 0.00041 2.49553 R13 2.45940 0.00023 0.00007 0.00006 0.00013 2.45953 R14 2.60999 0.00020 -0.00003 0.00015 0.00013 2.61012 R15 2.18803 0.00009 -0.00000 -0.00000 -0.00000 2.18802 R16 2.04210 0.00011 -0.00005 0.00020 0.00015 2.04225 R17 2.04375 0.00001 -0.00001 0.00004 0.00002 2.04378 R18 2.92871 0.00020 -0.00017 0.00043 0.00026 2.92897 R19 2.06220 0.00005 0.00010 -0.00006 0.00004 2.06223 R20 2.06259 -0.00006 0.00001 -0.00005 -0.00004 2.06255 R21 2.94635 0.00071 0.00020 0.00055 0.00075 2.94710 R22 2.87964 0.00003 -0.00014 0.00026 0.00012 2.87975 R23 2.90017 0.00001 0.00004 -0.00004 -0.00001 2.90017 R24 2.84674 0.00066 0.00004 0.00065 0.00069 2.84742 R25 2.06590 -0.00019 -0.00008 -0.00004 -0.00012 2.06578 R26 2.06356 0.00001 0.00001 0.00000 0.00002 2.06358 R27 2.06387 -0.00007 0.00003 -0.00009 -0.00007 2.06380 R28 2.06400 0.00006 -0.00003 0.00011 0.00007 2.06407 R29 2.58322 -0.00016 -0.00001 -0.00009 -0.00010 2.58311 R30 2.04055 0.00005 -0.00002 0.00007 0.00005 2.04060 R31 2.78596 -0.00005 0.00002 -0.00009 -0.00007 2.78589 R32 2.71819 -0.00014 0.00004 -0.00013 -0.00009 2.71809 R33 2.64710 0.00020 -0.00004 0.00017 0.00013 2.64723 R34 2.64588 0.00028 -0.00007 0.00026 0.00019 2.64607 R35 2.61928 -0.00018 0.00005 -0.00021 -0.00016 2.61912 R36 2.04980 -0.00001 -0.00001 0.00002 0.00001 2.04981 R37 2.64502 0.00027 -0.00007 0.00028 0.00020 2.64522 R38 2.04842 0.00003 -0.00002 0.00006 0.00004 2.04846 R39 2.64352 0.00016 -0.00003 0.00014 0.00011 2.64363 R40 2.62129 -0.00017 0.00005 -0.00020 -0.00015 2.62114 R41 2.04859 0.00006 -0.00002 0.00009 0.00007 2.04866 R42 2.04814 0.00001 0.00000 0.00001 0.00002 2.04816 R43 2.63483 0.00000 -0.00004 0.00003 -0.00001 2.63482 R44 2.63595 -0.00002 0.00002 -0.00002 -0.00000 2.63594 R45 2.61966 0.00012 -0.00005 0.00018 0.00013 2.61979 R46 2.04521 0.00001 0.00002 -0.00004 -0.00002 2.04519 R47 2.61800 0.00008 -0.00004 0.00007 0.00003 2.61803 R48 2.62930 -0.00002 0.00003 -0.00001 0.00001 2.62931 R49 2.04705 0.00002 -0.00001 0.00002 0.00001 2.04706 R50 2.61685 -0.00002 0.00001 -0.00006 -0.00005 2.61680 R51 2.04770 0.00000 -0.00000 0.00001 0.00001 2.04771 A1 1.56172 0.00038 0.00000 0.00057 0.00057 1.56228 A2 1.86947 -0.00031 0.00030 -0.00126 -0.00096 1.86851 A3 1.91489 -0.00039 0.00032 -0.00114 -0.00082 1.91407 A4 2.11027 0.00037 -0.00008 0.00106 0.00098 2.11125 A5 2.25575 0.00003 -0.00023 0.00017 -0.00006 2.25569 A6 1.78888 0.00076 -0.00058 0.00218 0.00160 1.79048 A7 1.78574 0.00054 -0.00045 0.00167 0.00123 1.78696 A8 1.95451 0.00020 0.00010 0.00023 0.00034 1.95484 A9 2.00838 -0.00080 0.00063 -0.00241 -0.00178 2.00660 A10 2.12326 0.00040 -0.00034 0.00124 0.00090 2.12416 A11 2.15153 0.00039 -0.00029 0.00116 0.00087 2.15240 A12 1.92686 -0.00011 0.00007 -0.00029 -0.00022 1.92664 A13 2.14355 -0.00006 0.00009 -0.00026 -0.00017 2.14339 A14 2.21273 0.00017 -0.00016 0.00056 0.00039 2.21312 A15 1.94497 0.00001 0.00016 -0.00012 0.00005 1.94502 A16 1.90200 0.00003 -0.00020 0.00009 -0.00011 1.90189 A17 1.85913 0.00005 0.00002 0.00046 0.00047 1.85961 A18 1.93227 -0.00007 -0.00006 -0.00032 -0.00038 1.93189 A19 1.91870 0.00002 -0.00002 0.00022 0.00019 1.91889 A20 1.90500 -0.00004 0.00011 -0.00031 -0.00021 1.90479 A21 1.91259 0.00027 0.00015 0.00055 0.00070 1.91328 A22 1.93080 0.00010 0.00021 0.00071 0.00092 1.93172 A23 1.86761 -0.00027 -0.00038 -0.00036 -0.00074 1.86687 A24 1.91904 -0.00011 -0.00009 0.00028 0.00019 1.91923 A25 1.90689 -0.00022 -0.00036 -0.00040 -0.00075 1.90614 A26 1.92614 0.00022 0.00047 -0.00081 -0.00035 1.92579 A27 1.93886 -0.00032 0.00020 -0.00044 -0.00024 1.93862 A28 1.92678 0.00064 0.00022 0.00192 0.00214 1.92892 A29 1.88734 -0.00008 0.00006 -0.00087 -0.00081 1.88653 A30 1.90943 -0.00008 -0.00009 0.00026 0.00017 1.90960 A31 1.91051 0.00011 -0.00000 -0.00060 -0.00060 1.90991 A32 1.89014 -0.00027 -0.00041 -0.00031 -0.00071 1.88943 A33 1.91756 -0.00009 0.00006 -0.00037 -0.00030 1.91726 A34 1.92448 0.00001 -0.00002 0.00011 0.00010 1.92458 A35 1.92862 0.00006 0.00003 0.00012 0.00016 1.92878 A36 1.89995 0.00003 -0.00005 0.00007 0.00003 1.89998 A37 1.89900 0.00002 0.00000 -0.00003 -0.00003 1.89897 A38 1.89367 -0.00002 -0.00004 0.00010 0.00006 1.89372 A39 1.98829 -0.00046 -0.00005 -0.00057 -0.00062 1.98767 A40 2.13495 -0.00018 -0.00003 0.00015 0.00012 2.13506 A41 2.15971 0.00064 0.00009 0.00036 0.00044 2.16015 A42 1.92664 -0.00021 0.00007 -0.00047 -0.00041 1.92623 A43 2.10943 0.00011 -0.00008 0.00024 0.00016 2.10960 A44 2.24690 0.00010 0.00002 0.00017 0.00019 2.24710 A45 1.99353 0.00009 -0.00013 0.00028 0.00014 1.99368 A46 2.08509 -0.00004 0.00005 -0.00010 -0.00005 2.08504 A47 2.20448 -0.00005 0.00008 -0.00017 -0.00009 2.20439 A48 2.11074 -0.00006 0.00002 -0.00015 -0.00013 2.11061 A49 2.09105 -0.00004 0.00003 -0.00004 -0.00002 2.09103 A50 2.08140 0.00010 -0.00004 0.00019 0.00015 2.08155 A51 2.10544 -0.00006 0.00003 -0.00012 -0.00008 2.10536 A52 2.09775 0.00007 -0.00003 0.00015 0.00013 2.09787 A53 2.07984 -0.00001 -0.00001 -0.00004 -0.00004 2.07980 A54 2.08661 -0.00006 0.00001 -0.00007 -0.00006 2.08655 A55 2.10304 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0.00003 2.07359 A74 2.14170 -0.00008 0.00006 -0.00015 -0.00010 2.14160 A75 2.06219 0.00003 -0.00005 0.00009 0.00004 2.06224 A76 2.09768 -0.00003 0.00008 -0.00014 -0.00006 2.09762 A77 2.12331 -0.00000 -0.00003 0.00005 0.00002 2.12332 A78 2.07895 -0.00001 0.00003 -0.00004 -0.00001 2.07894 A79 2.12370 0.00001 -0.00004 0.00008 0.00004 2.12374 A80 2.08053 -0.00000 0.00001 -0.00004 -0.00003 2.08050 A81 2.07878 -0.00006 0.00005 -0.00015 -0.00009 2.07868 A82 2.05543 0.00001 -0.00002 0.00005 0.00003 2.05546 A83 2.14894 0.00005 -0.00005 0.00010 0.00005 2.14898 A84 3.13826 0.00028 0.00183 0.00405 0.00589 3.14415 A85 3.14142 0.00004 -0.00193 0.00502 0.00309 3.14450 D1 -0.00274 0.00014 -0.00083 0.00518 0.00434 0.00160 D2 3.11620 0.00008 -0.00076 0.00220 0.00143 3.11763 D3 0.00925 -0.00011 0.00085 -0.00457 -0.00372 0.00553 D4 -3.11204 -0.00004 0.00026 -0.00176 -0.00150 -3.11354 D5 1.22206 0.00018 0.00262 0.00077 0.00339 1.22545 D6 -0.89666 0.00007 0.00251 -0.00041 0.00210 -0.89456 D7 -2.99552 -0.00009 0.00206 0.00039 0.00245 -2.99307 D8 0.00718 -0.00004 0.00029 -0.00144 -0.00115 0.00603 D9 3.08272 -0.00001 0.00041 -0.00011 0.00031 3.08303 D10 -0.00815 0.00002 -0.00024 0.00090 0.00066 -0.00749 D11 -3.14068 0.00002 -0.00004 0.00022 0.00018 -3.14050 D12 -3.07656 -0.00003 -0.00039 -0.00061 -0.00100 -3.07755 D13 0.07409 -0.00003 -0.00019 -0.00129 -0.00148 0.07262 D14 -1.57015 -0.00007 0.00050 -0.00213 -0.00163 -1.57178 D15 2.57559 -0.00001 0.00061 -0.00172 -0.00111 2.57448 D16 0.52252 -0.00001 0.00057 -0.00164 -0.00107 0.52145 D17 1.49113 -0.00005 0.00068 -0.00056 0.00012 1.49125 D18 -0.64631 0.00001 0.00078 -0.00014 0.00064 -0.64567 D19 -2.69938 0.00001 0.00075 -0.00007 0.00068 -2.69871 D20 -0.00415 0.00006 -0.00026 0.00158 0.00132 -0.00284 D21 3.13167 -0.00001 0.00002 -0.00010 -0.00008 3.13159 D22 -0.00050 -0.00005 0.00013 -0.00108 -0.00095 -0.00145 D23 -3.13622 0.00002 -0.00016 0.00064 0.00047 -3.13574 D24 0.00514 0.00002 0.00007 0.00008 0.00015 0.00528 D25 3.13723 0.00002 -0.00014 0.00078 0.00064 3.13787 D26 -0.00459 -0.00013 0.00057 -0.00424 -0.00367 -0.00826 D27 -3.12316 -0.00006 0.00050 -0.00121 -0.00071 -3.12387 D28 0.01212 0.00004 0.00012 0.00059 0.00071 0.01282 D29 3.14083 0.00004 -0.00009 0.00137 0.00129 -3.14107 D30 0.94316 -0.00013 -0.00042 0.00353 0.00311 0.94627 D31 3.06895 0.00010 -0.00013 0.00496 0.00483 3.07378 D32 -1.09789 0.00016 0.00016 0.00387 0.00404 -1.09385 D33 3.06309 -0.00013 -0.00061 0.00335 0.00275 3.06584 D34 -1.09430 0.00009 -0.00032 0.00478 0.00446 -1.08984 D35 1.02205 0.00016 -0.00002 0.00370 0.00367 1.02572 D36 -1.11395 -0.00021 -0.00052 0.00290 0.00237 -1.11158 D37 1.01184 0.00002 -0.00023 0.00432 0.00409 1.01593 D38 3.12819 0.00009 0.00006 0.00324 0.00330 3.13149 D39 -1.01669 0.00016 0.00474 0.00023 0.00497 -1.01172 D40 1.10476 0.00028 0.00491 0.00157 0.00648 1.11124 D41 -3.11353 0.00026 0.00458 0.00178 0.00636 -3.10717 D42 -3.13159 -0.00017 0.00448 -0.00111 0.00337 -3.12822 D43 -1.01014 -0.00006 0.00465 0.00023 0.00489 -1.00526 D44 1.05475 -0.00007 0.00432 0.00044 0.00477 1.05952 D45 1.04682 0.00003 0.00468 -0.00027 0.00441 1.05123 D46 -3.11492 0.00015 0.00486 0.00107 0.00592 -3.10899 D47 -1.05002 0.00014 0.00453 0.00128 0.00580 -1.04422 D48 -0.03013 0.00012 0.00660 0.00011 0.00671 -0.02342 D49 -3.13951 0.00018 0.00795 -0.00077 0.00718 -3.13234 D50 2.03918 0.00018 0.00637 0.00035 0.00672 2.04590 D51 -1.07020 0.00024 0.00771 -0.00053 0.00718 -1.06302 D52 -2.13197 0.00004 0.00632 -0.00007 0.00625 -2.12572 D53 1.04183 0.00010 0.00767 -0.00095 0.00672 1.04854 D54 1.01084 0.00025 -0.00023 0.00063 0.00040 1.01123 D55 3.10500 0.00024 -0.00026 0.00056 0.00030 3.10530 D56 -1.08477 0.00025 -0.00030 0.00083 0.00053 -1.08424 D57 -1.12072 -0.00029 -0.00058 -0.00168 -0.00226 -1.12298 D58 0.97344 -0.00030 -0.00061 -0.00175 -0.00235 0.97109 D59 3.06686 -0.00028 -0.00065 -0.00148 -0.00212 3.06474 D60 3.09388 0.00003 -0.00004 -0.00111 -0.00114 3.09274 D61 -1.09515 0.00001 -0.00006 -0.00118 -0.00124 -1.09638 D62 0.99827 0.00003 -0.00010 -0.00091 -0.00101 0.99727 D63 2.37842 0.00004 0.00047 -0.00453 -0.00406 2.37436 D64 -0.78807 -0.00004 0.00055 -0.00782 -0.00728 -0.79535 D65 -1.76598 0.00000 0.00081 -0.00365 -0.00284 -1.76882 D66 1.35071 -0.00008 0.00088 -0.00694 -0.00606 1.34466 D67 0.31524 -0.00007 0.00052 -0.00440 -0.00389 0.31135 D68 -2.85126 -0.00015 0.00059 -0.00769 -0.00710 -2.85836 D69 -0.01394 0.00007 -0.00074 0.00329 0.00255 -0.01139 D70 3.14157 0.00007 -0.00052 0.00244 0.00192 -3.13970 D71 3.10530 -0.00001 -0.00009 0.00019 0.00010 3.10541 D72 -0.02238 -0.00001 0.00014 -0.00066 -0.00052 -0.02290 D73 2.85446 0.00000 0.00029 -0.00010 0.00019 2.85465 D74 -0.28829 0.00000 0.00034 -0.00019 0.00016 -0.28813 D75 -0.30171 0.00001 0.00005 0.00079 0.00085 -0.30086 D76 2.83873 0.00001 0.00011 0.00071 0.00081 2.83955 D77 3.12893 -0.00000 0.00012 -0.00022 -0.00010 3.12883 D78 -0.03172 0.00000 0.00010 -0.00008 0.00001 -0.03171 D79 -0.01152 -0.00000 0.00007 -0.00013 -0.00007 -0.01158 D80 3.11101 0.00000 0.00004 0.00000 0.00005 3.11106 D81 -3.13220 -0.00000 -0.00010 0.00012 0.00002 -3.13218 D82 0.00169 -0.00001 -0.00008 -0.00004 -0.00012 0.00157 D83 0.00826 -0.00000 -0.00005 0.00003 -0.00001 0.00825 D84 -3.14103 -0.00001 -0.00002 -0.00013 -0.00015 -3.14118 D85 0.00686 0.00000 -0.00005 0.00014 0.00009 0.00694 D86 3.13889 0.00001 -0.00004 0.00016 0.00012 3.13901 D87 -3.11587 -0.00001 -0.00003 0.00000 -0.00002 -3.11589 D88 0.01616 -0.00000 -0.00002 0.00003 0.00001 0.01618 D89 3.13860 0.00000 0.00002 -0.00002 0.00000 3.13860 D90 0.00114 -0.00000 0.00001 -0.00004 -0.00004 0.00110 D91 0.00651 -0.00000 0.00001 -0.00004 -0.00003 0.00648 D92 -3.13095 -0.00000 -0.00000 -0.00007 -0.00007 -3.13102 D93 3.14138 -0.00001 0.00000 -0.00008 -0.00008 3.14130 D94 0.00306 0.00000 -0.00001 0.00005 0.00004 0.00310 D95 -0.00434 -0.00000 0.00001 -0.00005 -0.00004 -0.00438 D96 3.14052 0.00001 0.00000 0.00008 0.00008 3.14060 D97 -0.00042 0.00000 0.00000 0.00006 0.00006 -0.00036 D98 -3.13426 0.00001 -0.00002 0.00022 0.00020 -3.13406 D99 3.13788 -0.00000 0.00002 -0.00008 -0.00006 3.13782 D100 0.00405 0.00000 -0.00001 0.00008 0.00008 0.00412 D101 -3.11037 0.00000 0.00034 -0.00043 -0.00009 -3.11046 D102 0.02587 0.00004 0.00075 -0.00055 0.00020 0.02606 D103 0.00050 -0.00005 -0.00093 0.00041 -0.00053 -0.00003 D104 3.13674 -0.00002 -0.00053 0.00028 -0.00024 3.13649 D105 -0.02182 0.00011 0.00079 0.00033 0.00112 -0.02070 D106 3.10931 -0.00003 -0.00039 0.00021 -0.00019 3.10913 D107 -3.13225 0.00017 0.00209 -0.00053 0.00156 -3.13068 D108 -0.00112 0.00003 0.00091 -0.00065 0.00026 -0.00085 D109 3.14044 0.00001 0.00036 -0.00027 0.00008 3.14053 D110 0.00043 0.00004 0.00031 0.00017 0.00049 0.00092 D111 0.00422 -0.00002 -0.00006 -0.00015 -0.00020 0.00401 D112 -3.13580 0.00001 -0.00010 0.00030 0.00020 -3.13559 D113 -3.14077 0.00002 0.00035 -0.00009 0.00027 -3.14051 D114 0.00013 0.00000 -0.00013 0.00027 0.00013 0.00027 D115 -0.00076 0.00000 0.00039 -0.00053 -0.00014 -0.00090 D116 3.14014 -0.00002 -0.00009 -0.00018 -0.00027 3.13987 D117 0.00016 -0.00002 -0.00044 0.00030 -0.00014 0.00002 D118 3.14082 -0.00005 -0.00076 0.00042 -0.00034 3.14048 D119 -3.14074 0.00000 0.00005 -0.00006 -0.00001 -3.14074 D120 -0.00007 -0.00002 -0.00027 0.00006 -0.00020 -0.00028 D121 3.13206 -0.00013 -0.00138 0.00017 -0.00121 3.13085 D122 0.00079 0.00001 -0.00022 0.00030 0.00008 0.00087 D123 -0.00863 -0.00011 -0.00107 0.00005 -0.00102 -0.00965 D124 -3.13989 0.00003 0.00009 0.00018 0.00027 -3.13963 Item Value Threshold Converged? Maximum Force 0.000799 0.000002 NO RMS Force 0.000172 0.000001 NO Maximum Displacement 0.040774 0.000006 NO RMS Displacement 0.010698 0.000004 NO Predicted change in Energy=-1.684381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972821 7.915964 6.653426 2 9 0 -2.011154 10.808371 2.895012 3 9 0 2.345076 9.533494 -0.060049 4 8 0 1.103428 8.402889 4.435876 5 7 0 1.142686 11.160737 5.059458 6 7 0 2.190597 10.884497 5.861389 7 7 0 2.717073 12.537858 4.414652 8 7 0 -0.483635 7.360883 6.491565 9 7 0 3.721251 4.254115 12.047687 10 6 0 3.107481 11.734547 5.439510 11 6 0 1.475208 12.142309 4.201972 12 6 0 -0.081439 10.388428 5.139154 13 6 0 -0.046210 9.170322 4.181391 14 6 0 -1.334235 8.310584 4.365769 15 6 0 -1.316961 7.085464 3.441596 16 6 0 -1.465987 7.856762 5.796541 17 6 0 -2.202731 7.228491 8.025536 18 6 0 -0.879352 7.005151 7.766171 19 6 0 2.944074 4.723293 11.329017 20 6 0 0.106563 6.425143 8.696182 21 6 0 -0.148267 6.368785 10.072512 22 6 0 0.776576 5.808481 10.939501 23 6 0 1.979396 5.302431 10.432995 24 6 0 2.250336 5.361221 9.061796 25 6 0 1.315951 5.920578 8.202758 26 6 0 0.058898 9.665423 2.743999 27 6 0 1.171758 9.354037 1.963854 28 6 0 1.261991 9.846808 0.671200 29 6 0 0.283998 10.648857 0.105882 30 6 0 -0.830954 10.965900 0.875476 31 6 0 -0.921079 10.472597 2.166236 32 1 0 4.088724 11.781401 5.889966 33 1 0 0.789080 12.531301 3.461972 34 1 0 0.975159 7.974312 5.301612 35 1 0 -2.197448 8.936256 4.124089 36 1 0 -2.761483 7.011311 8.923692 37 1 0 -1.067664 6.780755 10.474496 38 1 0 0.578153 5.768173 12.004422 39 1 0 3.184665 4.967899 8.677601 40 1 0 1.515234 5.963568 7.138265 41 1 0 1.961419 8.734844 2.369246 42 1 0 0.397140 11.012942 -0.908066 43 1 0 -1.629345 11.589450 0.490829 44 1 0 -0.926621 11.038109 4.905724 45 1 0 -0.167054 10.047282 6.172381 46 1 0 -0.430135 6.481128 3.643527 47 1 0 -2.206334 6.473753 3.607564 48 1 0 -1.300369 7.396105 2.394575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839059 0.000000 3 F 8.715915 5.416127 0.000000 4 O 4.665879 4.226255 4.799303 0.000000 5 N 5.477836 3.841315 5.504818 2.827742 0.000000 6 N 6.008360 5.143919 6.075566 3.061438 1.348154 7 N 7.664783 5.258951 5.402549 4.438724 2.188819 8 N 2.555457 5.210919 7.459591 2.798285 4.374328 9 N 9.344399 12.632902 13.280172 9.055660 10.158040 10 C 7.281843 5.790743 5.972524 4.015402 2.081854 11 C 6.607313 3.955029 5.072220 3.765129 1.345116 12 C 4.094653 2.989369 5.800914 2.416790 1.449585 13 C 4.031057 2.863387 4.882618 1.405483 2.479159 14 C 2.841489 2.976623 5.883936 2.440417 3.839234 15 C 3.707756 3.826316 5.627156 2.929588 5.027445 16 C 1.734446 4.174695 7.185770 2.958303 4.273725 17 C 1.717074 6.258955 9.558885 5.019517 5.954158 18 C 2.539763 6.282806 8.833978 4.120188 5.355729 19 C 8.189258 11.520195 12.377708 8.027626 9.164772 20 C 3.984722 7.573044 9.557425 4.801607 6.060130 21 C 4.697022 8.642730 10.904171 6.121763 7.054082 22 C 6.072058 9.873405 11.718618 7.009630 7.959622 23 C 6.755749 10.151899 11.319876 6.807759 7.993418 24 C 6.293515 9.266119 10.031196 5.653872 7.133021 25 C 4.977505 7.945585 9.076687 4.516241 6.113070 26 C 5.247432 2.369441 3.620318 2.355310 2.961741 27 C 6.421656 3.621197 2.346288 2.649574 3.584379 28 C 7.579500 4.072275 1.343862 4.035200 4.582298 29 C 7.806786 3.615579 2.349385 4.946180 5.053443 30 C 6.875638 2.344400 3.607515 4.794508 4.630219 31 C 5.557057 1.353559 4.062762 3.678802 3.619861 32 H 8.086402 6.864769 6.595156 4.737163 3.123156 33 H 6.755636 3.336352 4.879816 4.253363 2.134349 34 H 4.173409 4.768823 5.749359 0.974489 3.200002 35 H 2.835444 2.247254 6.204694 3.358195 4.120647 36 H 2.452992 7.164192 10.637009 6.083956 6.884227 37 H 4.418020 8.634839 11.410566 6.618904 7.307019 38 H 6.771675 10.727976 12.761313 8.031222 8.810844 39 H 7.120605 9.723477 9.894246 5.841484 7.457338 40 H 4.918288 7.342528 8.077669 3.663710 5.609884 41 H 6.585703 4.511904 2.585829 2.262146 3.713829 42 H 8.838782 4.506121 2.588891 5.989068 6.015732 43 H 7.299111 2.556551 4.508486 5.760696 5.361000 44 H 4.121794 2.296074 6.134066 3.359500 2.078630 45 H 3.556156 3.836810 6.739285 2.708062 2.047877 46 H 4.193268 4.667433 5.543935 2.583176 5.135891 47 H 3.456117 4.397129 6.597632 3.919464 5.940687 48 H 4.604906 3.521252 4.887012 3.310402 5.219442 6 7 8 9 10 6 N 0.000000 7 N 2.259166 0.000000 8 N 4.468164 6.431109 0.000000 9 N 9.196475 11.308935 7.629126 0.000000 10 C 1.319562 1.359434 5.756029 10.000079 0.000000 11 C 2.201713 1.320576 5.651667 11.350047 2.088561 12 C 2.435129 3.602308 3.340180 9.990900 3.474401 13 C 3.280868 4.362389 2.966869 10.012066 4.254865 14 C 4.613713 5.855367 2.478802 10.051107 5.710103 15 C 5.708854 6.851925 3.173736 10.366529 6.721706 16 C 4.747841 6.428085 1.301526 8.886131 6.006772 17 C 6.111566 8.089025 2.307788 7.753592 7.429026 18 C 5.301142 7.401203 1.381216 6.860403 6.608735 19 C 8.271826 10.436829 6.488991 1.157851 9.158093 20 C 5.680237 7.906425 2.466634 5.386271 6.913841 21 C 6.602689 8.847543 3.730940 4.831803 7.801026 22 C 7.317965 9.572027 4.876701 3.509309 8.414349 23 C 7.218285 9.440128 5.083170 2.596201 8.220680 24 C 6.383788 8.562588 4.251980 3.507823 7.380714 25 C 5.557653 7.752502 2.870744 4.831775 6.681868 26 C 3.968426 4.255332 4.432776 11.368980 4.565185 27 C 4.309422 4.304779 5.216622 11.584162 4.636166 28 C 5.373748 4.834506 6.565340 12.913196 5.450337 29 C 6.067661 5.296573 7.223363 13.975484 6.131751 30 C 5.830585 5.252172 6.682606 13.805395 6.077211 31 C 4.848334 4.749402 5.346269 12.564387 5.341922 32 H 2.099557 2.151791 6.388221 9.732040 1.080714 33 H 3.230080 2.150535 6.126292 12.281040 3.149676 34 H 3.203095 4.964566 1.979990 8.178656 4.324949 35 H 5.105761 6.099876 3.320225 10.942433 6.140280 36 H 6.993023 8.993817 3.350528 7.706317 8.300194 37 H 6.981240 9.175521 4.067109 5.638489 8.205058 38 H 8.155587 10.392700 5.835727 3.489027 9.224597 39 H 6.627621 8.700326 4.895054 3.486386 7.501915 40 H 5.128554 7.216909 2.523131 5.647226 6.222959 41 H 4.107139 4.383790 4.985937 10.809540 4.442769 42 H 7.004178 6.003231 8.298664 14.986093 6.939624 43 H 6.628109 5.931881 7.429822 14.696835 6.851862 44 H 3.264037 3.970756 4.029035 10.891875 4.128430 45 H 2.521143 4.196519 2.723755 9.121344 3.755868 46 H 5.583620 6.869027 2.981300 9.634495 6.583214 47 H 6.623247 7.852688 3.474501 10.549822 7.698612 48 H 6.031129 6.830679 4.177753 11.325693 6.893682 11 12 13 14 15 11 C 0.000000 12 C 2.525383 0.000000 13 C 3.338839 1.549946 0.000000 14 C 4.754147 2.546577 1.559536 0.000000 15 C 5.826326 3.913795 2.551223 1.534704 0.000000 16 C 5.436837 2.959471 2.519904 1.506792 2.482514 17 C 7.231354 4.776639 4.816507 3.913963 4.670926 18 C 6.681158 4.357115 4.269981 3.670668 4.347402 19 C 10.392023 8.919747 8.933443 8.925211 9.270797 20 C 7.399805 5.328736 5.286084 4.937941 5.483897 21 C 8.392407 6.363963 6.524134 6.143616 6.771154 22 C 9.273606 7.440169 7.592825 7.343704 7.888736 23 C 9.266272 7.624904 7.625366 7.539255 7.932518 24 C 8.378656 6.789485 6.603160 6.603072 6.876429 25 C 7.398757 5.594645 5.346748 5.240047 5.563978 26 C 3.204151 2.505833 1.523900 2.531116 3.005965 27 C 3.588275 3.566931 2.536664 3.624636 3.677481 28 C 4.216769 4.696890 3.806635 4.769719 4.685202 29 C 4.519661 5.053236 4.347974 5.121800 5.136908 30 C 4.215198 4.367402 3.843046 4.414311 4.677495 31 C 3.560105 3.090359 2.553853 3.111743 3.640871 32 H 3.132099 4.460308 5.180216 6.616512 7.567548 33 H 1.081520 2.857035 3.537154 4.810381 5.838919 34 H 4.339523 2.640217 1.930939 2.514394 3.082779 35 H 4.875782 2.759829 2.164693 1.093166 2.160205 36 H 8.159126 5.736748 5.875666 4.949728 5.669702 37 H 8.634641 6.515659 6.808566 6.303013 7.043911 38 H 10.114966 8.301429 8.553611 8.274666 8.868410 39 H 8.627032 7.250530 6.950886 7.084201 7.222498 40 H 6.841072 5.111281 4.632977 4.616784 4.790130 41 H 3.899501 3.818377 2.739358 3.876524 3.823371 42 H 5.343238 6.098190 5.430873 6.173632 6.105963 43 H 4.869957 5.044342 4.688149 5.084605 5.393561 44 H 2.735563 1.091287 2.188244 2.810177 4.233136 45 H 3.311899 1.091453 2.178923 2.764467 4.189492 46 H 5.999264 4.198272 2.769199 2.164703 1.091997 47 H 6.785250 4.710163 3.502414 2.170111 1.092117 48 H 5.787657 4.239399 2.813090 2.173252 1.092257 16 17 18 19 20 16 C 0.000000 17 C 2.430213 0.000000 18 C 2.224595 1.366925 0.000000 19 C 7.737929 6.608979 5.702572 0.000000 20 C 3.595882 2.535345 1.474231 4.228425 0.000000 21 C 4.715335 3.024901 2.501731 3.721427 1.400856 22 C 5.972819 4.402713 3.774140 2.455077 2.421088 23 C 6.316009 5.195744 4.264228 1.438353 2.790072 24 C 5.540818 4.938658 3.765115 2.455303 2.421026 25 C 4.156665 3.758080 2.487219 3.722602 1.400240 26 C 3.861936 6.240853 5.760171 10.317530 6.777181 27 C 4.887639 7.255970 6.587199 10.596752 7.418713 28 C 6.137693 8.540852 7.937190 11.944407 8.800179 29 C 6.575853 8.977953 8.562126 12.967153 9.574158 30 C 5.855501 8.183725 7.948053 12.747450 9.091802 31 C 4.507620 6.818962 6.586668 11.486968 7.751008 32 H 6.801937 8.054319 7.142443 8.983896 7.240301 33 H 5.690946 7.608998 7.200565 11.291562 8.071429 34 H 2.493585 4.251470 3.233038 7.125683 3.831121 35 H 2.120717 4.258847 4.327968 9.802820 5.702472 36 H 3.488863 1.079840 2.209596 6.601060 2.936161 37 H 4.816608 2.736101 2.724122 4.588834 2.160479 38 H 6.861377 5.069258 4.649431 2.673112 3.405651 39 H 6.186647 5.878734 4.636522 2.673522 3.405675 40 H 3.777841 4.026232 2.685740 4.598072 2.150468 41 H 4.925900 7.183513 6.339449 9.865882 6.986081 42 H 7.640973 10.044433 9.640239 13.992596 10.647719 43 H 6.489239 8.724594 8.631853 13.620814 9.849429 44 H 3.347454 5.086735 4.944608 9.803972 6.059250 45 H 2.574270 3.940019 3.507435 8.038337 4.423159 46 H 2.756960 4.785672 4.180022 8.575665 5.081388 47 H 2.693037 4.481977 4.397417 9.445192 5.589803 48 H 3.437005 5.705267 5.402235 10.246143 6.529355 21 22 23 24 25 21 C 0.000000 22 C 1.385981 0.000000 23 C 2.407075 1.399790 0.000000 24 C 2.791062 2.428536 1.398946 0.000000 25 C 2.416775 2.791639 2.407534 1.387048 0.000000 26 C 8.038523 9.086105 9.046805 7.952554 6.738108 27 C 8.740968 9.658642 9.423064 8.215028 7.122735 28 C 10.122754 11.044533 10.791602 9.565533 8.493678 29 C 10.855394 11.875991 11.751932 10.584611 9.432972 30 C 10.304610 11.422246 11.459455 10.388581 9.151696 31 C 8.941348 10.079989 10.172643 9.150562 7.884464 32 H 8.046254 8.493757 8.189349 7.393165 6.883788 33 H 9.085949 10.055342 10.112793 9.214301 8.151952 34 H 5.157644 6.042851 5.871842 4.753242 3.570800 35 H 6.795203 8.067070 8.393629 7.546165 6.170399 36 H 2.926009 4.245956 5.260628 5.278276 4.281928 37 H 1.084713 2.136063 3.386996 3.875555 3.403281 38 H 2.149581 1.083999 2.156335 3.408937 3.875593 39 H 3.875138 3.409056 2.155457 1.084103 2.150620 40 H 3.397241 3.875443 3.392314 2.145500 1.083839 41 H 8.330025 9.133275 8.763893 7.500335 6.508962 42 H 11.934771 12.945857 12.795825 11.609239 10.477762 43 H 11.011702 12.181247 12.304319 11.282917 10.014226 44 H 7.007434 8.164334 8.479013 7.719654 6.487580 45 H 5.361223 6.448511 6.728572 6.012625 4.832331 46 H 6.436142 7.425620 7.300140 6.147907 4.914226 47 H 6.785441 7.943402 8.091900 7.130798 5.816210 48 H 7.831567 8.935882 8.930650 7.823049 6.538906 26 27 28 29 30 26 C 0.000000 27 C 1.394289 0.000000 28 C 2.403503 1.386334 0.000000 29 C 2.824442 2.432435 1.385402 0.000000 30 C 2.444270 2.791688 2.382124 1.391370 0.000000 31 C 1.394882 2.381617 2.718923 2.393395 1.384750 32 H 5.532989 5.460324 6.242483 7.015286 7.072014 33 H 3.043338 3.533526 3.901097 3.880986 3.430008 34 H 3.200121 3.617032 5.002922 5.884429 5.639354 35 H 2.743617 4.024015 4.971848 5.023601 4.066970 36 H 7.292974 8.330551 9.608955 10.013015 9.172758 37 H 8.327727 9.168850 10.532454 11.148873 10.474381 38 H 10.060498 10.678192 12.064196 12.864014 12.363470 39 H 8.188089 8.268277 9.570940 10.684640 10.628940 40 H 5.927413 6.195787 7.547623 8.539455 8.351673 41 H 2.150815 1.082270 2.146864 3.405878 3.873798 42 H 3.907402 3.405866 2.145208 1.083258 2.165975 43 H 3.410105 3.874667 3.380703 2.166513 1.083603 44 H 2.743824 3.986714 4.913290 4.965441 4.032030 45 H 3.456975 4.470425 5.687298 6.112917 5.416810 46 H 3.344853 3.693368 4.798523 5.513156 5.285446 47 H 4.007965 4.733849 5.659419 5.991246 5.434645 48 H 2.668241 3.182833 3.942291 4.281207 3.907870 31 32 33 34 35 31 C 0.000000 32 H 6.377872 0.000000 33 H 2.973522 4.164751 0.000000 34 H 4.434831 4.953219 4.917830 0.000000 35 H 2.796900 7.122439 4.720392 3.518143 0.000000 36 H 7.812221 8.881587 8.538570 5.292384 5.201897 37 H 9.092764 8.521310 9.256985 5.688272 6.800755 38 H 11.007688 9.266585 10.897607 7.067696 8.935343 39 H 9.463441 7.417011 9.494561 5.031674 8.090085 40 H 7.140590 6.482922 7.561584 2.776341 5.630820 41 H 3.371913 5.118829 4.120864 3.185889 4.518431 42 H 3.388363 7.773774 4.642872 6.937397 6.030513 43 H 2.134476 7.866628 3.945067 6.557155 4.534618 44 H 2.797253 5.164775 2.694006 3.627719 2.577546 45 H 4.098615 4.604191 3.798797 2.521922 3.090693 46 H 4.284302 7.318434 6.174467 2.636986 3.063003 47 H 4.440728 8.544487 6.759260 3.904276 2.516108 48 H 3.108184 7.777590 5.645828 3.736738 2.483553 36 37 38 39 40 36 H 0.000000 37 H 2.308067 0.000000 38 H 4.710569 2.464693 0.000000 39 H 6.292279 4.959596 4.301404 0.000000 40 H 4.751403 4.297627 4.959414 2.479499 0.000000 41 H 8.260577 8.870675 10.176009 7.448594 5.533768 42 H 11.074900 12.231916 13.938174 11.670384 9.565027 43 H 9.662001 11.095613 13.089046 11.577688 9.258905 44 H 5.977114 7.011147 8.968171 8.244828 6.057876 45 H 4.849525 5.476266 7.271781 6.581055 4.521033 46 H 5.796242 6.867194 8.451598 6.379541 4.033054 47 H 5.371999 6.967465 8.874595 7.552202 5.155212 48 H 6.701663 8.106659 9.926135 8.092474 5.699331 41 42 43 44 45 41 H 0.000000 42 H 4.286896 0.000000 43 H 4.956895 2.529013 0.000000 44 H 4.481019 5.962644 4.504341 0.000000 45 H 4.551563 7.168232 6.066021 1.778511 0.000000 46 H 3.524565 6.476011 6.121483 4.754547 4.379700 47 H 4.900626 6.911818 6.018082 4.914900 4.848409 48 H 3.525922 5.183675 4.616992 4.439567 4.752364 46 47 48 46 H 0.000000 47 H 1.776578 0.000000 48 H 1.776054 1.772808 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357482 0.0723895 0.0650226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9528656187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.009903 0.002111 -0.001963 Rot= 1.000000 -0.000046 -0.000101 0.000220 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1108 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2082 342. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88221587 A.U. after 9 cycles NFock= 9 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 0.000070459 0.000140780 0.000135348 2 9 0.000022261 0.000033336 -0.000000485 3 9 -0.000039952 0.000016160 0.000037828 4 8 -0.000014843 0.000017942 0.000076034 5 7 0.000031780 -0.000057037 0.000034313 6 7 0.000005469 0.000022590 -0.000105654 7 7 -0.000047335 -0.000032315 -0.000007110 8 7 0.000173710 0.000002084 -0.000069010 9 7 0.000046008 0.000061813 0.000163088 10 6 0.000104755 0.000024595 0.000135295 11 6 0.000025734 0.000095935 -0.000088532 12 6 -0.000068527 0.000184678 0.000050161 13 6 0.000129636 -0.000136927 0.000083400 14 6 -0.000123609 -0.000061619 0.000001488 15 6 0.000012647 0.000006610 -0.000047577 16 6 -0.000106952 -0.000084718 -0.000026582 17 6 -0.000073190 -0.000113360 0.000009958 18 6 -0.000040594 0.000128749 -0.000031762 19 6 -0.000073354 -0.000122166 -0.000342159 20 6 -0.000066562 0.000035727 -0.000014183 21 6 -0.000051503 0.000002435 0.000171950 22 6 -0.000148465 0.000073833 0.000055651 23 6 0.000047999 0.000054917 0.000122079 24 6 0.000068002 -0.000003685 -0.000113575 25 6 0.000156542 -0.000071788 -0.000044543 26 6 -0.000001293 0.000011930 -0.000011546 27 6 -0.000032607 0.000015969 0.000013068 28 6 0.000136788 -0.000049025 -0.000117765 29 6 -0.000088952 0.000050690 0.000076998 30 6 -0.000008323 0.000023323 -0.000022665 31 6 -0.000005646 -0.000080796 -0.000068941 32 1 0.000005147 -0.000005741 0.000013291 33 1 -0.000020857 -0.000020792 0.000012380 34 1 -0.000052573 0.000026590 -0.000090393 35 1 0.000032499 -0.000101785 0.000002511 36 1 -0.000024135 -0.000028292 0.000012758 37 1 0.000012065 -0.000023026 0.000015263 38 1 -0.000037733 0.000013272 0.000010400 39 1 0.000023023 -0.000001170 -0.000038592 40 1 0.000023933 -0.000014984 0.000010456 41 1 -0.000006511 -0.000011441 0.000008971 42 1 0.000008001 0.000002353 -0.000016815 43 1 0.000001882 0.000000856 -0.000000255 44 1 -0.000014792 -0.000053426 0.000074148 45 1 -0.000039671 -0.000011042 -0.000040457 46 1 0.000004578 -0.000004233 0.000011006 47 1 0.000043436 0.000036793 -0.000004708 48 1 0.000001625 0.000005407 -0.000034534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342159 RMS 0.000071772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242273 RMS 0.000047958 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= -1.51D-05 DEPred=-1.68D-05 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 7.1352D-01 9.6328D-02 Trust test= 8.98D-01 RLast= 3.21D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00261 0.00297 0.00451 0.00734 0.00885 Eigenvalues --- 0.01099 0.01106 0.01248 0.01485 0.01550 Eigenvalues --- 0.01637 0.01709 0.01793 0.01846 0.01929 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02185 Eigenvalues --- 0.02186 0.02196 0.02207 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02251 0.02257 Eigenvalues --- 0.02265 0.02269 0.02361 0.02446 0.02462 Eigenvalues --- 0.02531 0.02779 0.03246 0.04442 0.04680 Eigenvalues --- 0.04966 0.05402 0.05463 0.05595 0.05659 Eigenvalues --- 0.05861 0.07008 0.07899 0.09389 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 0.16062 0.16297 0.17580 Eigenvalues --- 0.18505 0.19191 0.20535 0.22003 0.22044 Eigenvalues --- 0.22389 0.22874 0.23392 0.23543 0.23724 Eigenvalues --- 0.24129 0.24189 0.24559 0.24891 0.24993 Eigenvalues --- 0.24997 0.24999 0.25053 0.25162 0.25706 Eigenvalues --- 0.26833 0.28339 0.29021 0.29341 0.30218 Eigenvalues --- 0.30725 0.32278 0.33242 0.34498 0.34536 Eigenvalues --- 0.34567 0.34646 0.34759 0.34975 0.35260 Eigenvalues --- 0.35379 0.35493 0.35497 0.35530 0.35549 Eigenvalues --- 0.35604 0.35713 0.35781 0.36042 0.36179 Eigenvalues --- 0.38144 0.38965 0.39882 0.41900 0.42548 Eigenvalues --- 0.43136 0.43223 0.44237 0.45769 0.46697 Eigenvalues --- 0.46726 0.46778 0.46881 0.47048 0.47346 Eigenvalues --- 0.47779 0.48091 0.48405 0.50017 0.52491 Eigenvalues --- 0.52837 0.53722 0.54176 0.56296 0.59909 Eigenvalues --- 0.64276 0.64942 1.29625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.87890423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14520 -0.02900 0.15748 -0.11814 -0.07074 RFO-DIIS coefs: -0.08615 0.00135 Iteration 1 RMS(Cart)= 0.00456341 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27763 0.00005 -0.00038 0.00029 -0.00010 3.27753 R2 3.24480 -0.00004 0.00023 -0.00020 0.00002 3.24482 R3 2.55785 -0.00001 0.00023 -0.00008 0.00015 2.55800 R4 2.53953 -0.00006 -0.00029 -0.00004 -0.00033 2.53920 R5 2.65598 -0.00008 -0.00025 -0.00022 -0.00047 2.65551 R6 1.84152 -0.00008 0.00013 -0.00022 -0.00008 1.84144 R7 2.54764 0.00002 -0.00040 0.00041 0.00002 2.54766 R8 2.54190 0.00007 0.00031 -0.00015 0.00017 2.54207 R9 2.73932 0.00011 -0.00054 0.00043 -0.00011 2.73921 R10 2.49361 -0.00000 0.00003 0.00002 0.00004 2.49365 R11 2.56896 0.00006 -0.00016 0.00011 -0.00005 2.56891 R12 2.49553 0.00003 -0.00059 0.00052 -0.00007 2.49546 R13 2.45953 0.00003 0.00000 0.00004 0.00004 2.45957 R14 2.61012 0.00004 -0.00021 0.00020 -0.00001 2.61011 R15 2.18802 0.00011 -0.00013 0.00011 -0.00002 2.18800 R16 2.04225 0.00001 -0.00013 0.00017 0.00003 2.04229 R17 2.04378 -0.00000 0.00000 0.00001 0.00001 2.04379 R18 2.92897 0.00015 -0.00047 0.00071 0.00025 2.92922 R19 2.06223 -0.00004 0.00027 -0.00023 0.00004 2.06227 R20 2.06255 -0.00003 0.00017 -0.00014 0.00004 2.06258 R21 2.94710 0.00007 -0.00006 0.00028 0.00022 2.94732 R22 2.87975 0.00010 -0.00029 0.00052 0.00024 2.87999 R23 2.90017 0.00001 0.00006 -0.00003 0.00003 2.90020 R24 2.84742 0.00002 -0.00020 0.00030 0.00010 2.84752 R25 2.06578 -0.00008 0.00014 -0.00023 -0.00009 2.06569 R26 2.06358 0.00001 0.00000 0.00002 0.00002 2.06360 R27 2.06380 -0.00006 0.00014 -0.00021 -0.00007 2.06373 R28 2.06407 0.00003 -0.00008 0.00014 0.00006 2.06413 R29 2.58311 0.00003 -0.00001 0.00002 0.00002 2.58313 R30 2.04060 0.00003 -0.00010 0.00013 0.00003 2.04063 R31 2.78589 -0.00001 0.00002 -0.00008 -0.00006 2.78584 R32 2.71809 -0.00011 0.00028 -0.00036 -0.00008 2.71801 R33 2.64723 0.00014 -0.00033 0.00043 0.00010 2.64733 R34 2.64607 0.00018 -0.00043 0.00056 0.00013 2.64620 R35 2.61912 -0.00008 0.00009 -0.00024 -0.00015 2.61897 R36 2.04981 -0.00001 0.00006 -0.00004 0.00002 2.04983 R37 2.64522 0.00019 -0.00037 0.00057 0.00020 2.64542 R38 2.04846 0.00002 -0.00002 0.00007 0.00005 2.04851 R39 2.64363 0.00009 -0.00025 0.00031 0.00006 2.64368 R40 2.62114 -0.00009 0.00015 -0.00028 -0.00014 2.62101 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 2.63482 0.00001 -0.00018 0.00013 -0.00006 2.63477 R44 2.63594 0.00002 0.00005 -0.00000 0.00005 2.63599 R45 2.61979 0.00006 -0.00002 0.00018 0.00016 2.61995 R46 2.04519 0.00001 0.00001 -0.00002 -0.00001 2.04519 R47 2.61803 0.00006 -0.00013 0.00017 0.00004 2.61807 R48 2.62931 -0.00004 0.00012 -0.00012 0.00001 2.62931 R49 2.04706 0.00002 -0.00006 0.00007 0.00001 2.04707 R50 2.61680 -0.00000 -0.00009 0.00000 -0.00009 2.61671 R51 2.04771 -0.00000 0.00002 -0.00001 0.00002 2.04773 A1 1.56228 0.00004 -0.00015 0.00033 0.00018 1.56247 A2 1.86851 -0.00009 0.00104 -0.00130 -0.00026 1.86825 A3 1.91407 -0.00004 0.00048 -0.00080 -0.00032 1.91374 A4 2.11125 -0.00001 0.00001 0.00045 0.00046 2.11171 A5 2.25569 0.00005 -0.00039 0.00037 -0.00003 2.25566 A6 1.79048 0.00009 -0.00111 0.00167 0.00056 1.79104 A7 1.78696 0.00006 -0.00080 0.00127 0.00048 1.78744 A8 1.95484 -0.00008 0.00033 -0.00033 -0.00000 1.95484 A9 2.00660 -0.00009 0.00124 -0.00186 -0.00062 2.00598 A10 2.12416 0.00003 -0.00066 0.00091 0.00025 2.12441 A11 2.15240 0.00005 -0.00058 0.00095 0.00037 2.15276 A12 1.92664 -0.00003 0.00019 -0.00029 -0.00010 1.92654 A13 2.14339 -0.00002 0.00032 -0.00035 -0.00003 2.14336 A14 2.21312 0.00004 -0.00050 0.00063 0.00013 2.21325 A15 1.94502 -0.00000 0.00038 -0.00018 0.00020 1.94522 A16 1.90189 0.00004 -0.00037 0.00072 0.00035 1.90225 A17 1.85961 0.00001 -0.00025 0.00031 0.00006 1.85967 A18 1.93189 0.00002 -0.00024 0.00022 -0.00003 1.93187 A19 1.91889 -0.00004 -0.00008 -0.00032 -0.00039 1.91850 A20 1.90479 -0.00003 0.00057 -0.00077 -0.00020 1.90459 A21 1.91328 -0.00001 -0.00011 0.00010 -0.00001 1.91327 A22 1.93172 -0.00003 0.00067 -0.00047 0.00020 1.93192 A23 1.86687 0.00002 -0.00039 0.00030 -0.00010 1.86677 A24 1.91923 0.00002 0.00012 0.00003 0.00014 1.91937 A25 1.90614 0.00002 -0.00008 0.00024 0.00015 1.90629 A26 1.92579 -0.00001 -0.00021 -0.00017 -0.00039 1.92540 A27 1.93862 -0.00005 0.00018 -0.00053 -0.00035 1.93827 A28 1.92892 -0.00011 0.00047 -0.00033 0.00013 1.92905 A29 1.88653 0.00007 -0.00037 0.00023 -0.00014 1.88639 A30 1.90960 0.00013 -0.00063 0.00085 0.00021 1.90981 A31 1.90991 -0.00004 0.00031 -0.00033 -0.00002 1.90989 A32 1.88943 -0.00000 0.00005 0.00011 0.00016 1.88959 A33 1.91726 -0.00001 -0.00021 -0.00010 -0.00032 1.91694 A34 1.92458 -0.00002 0.00032 -0.00018 0.00014 1.92472 A35 1.92878 0.00001 0.00003 0.00013 0.00015 1.92893 A36 1.89998 0.00001 -0.00005 0.00004 -0.00001 1.89997 A37 1.89897 0.00000 -0.00023 0.00014 -0.00010 1.89888 A38 1.89372 0.00000 0.00015 -0.00001 0.00013 1.89386 A39 1.98767 0.00001 0.00000 -0.00011 -0.00011 1.98756 A40 2.13506 0.00012 0.00044 0.00032 0.00075 2.13581 A41 2.16015 -0.00013 -0.00044 -0.00014 -0.00059 2.15956 A42 1.92623 -0.00006 0.00024 -0.00047 -0.00024 1.92599 A43 2.10960 0.00002 -0.00012 0.00023 0.00011 2.10970 A44 2.24710 0.00004 -0.00011 0.00027 0.00015 2.24725 A45 1.99368 0.00009 -0.00042 0.00058 0.00016 1.99383 A46 2.08504 -0.00005 0.00018 -0.00029 -0.00012 2.08493 A47 2.20439 -0.00004 0.00024 -0.00030 -0.00005 2.20434 A48 2.11061 -0.00001 0.00011 -0.00014 -0.00003 2.11057 A49 2.09103 -0.00005 0.00016 -0.00024 -0.00008 2.09095 A50 2.08155 0.00006 -0.00027 0.00038 0.00011 2.08166 A51 2.10536 -0.00005 0.00019 -0.00027 -0.00009 2.10528 A52 2.09787 0.00005 -0.00030 0.00037 0.00007 2.09795 A53 2.07980 0.00000 0.00010 -0.00009 0.00001 2.07981 A54 2.08655 -0.00003 0.00024 -0.00023 0.00001 2.08656 A55 2.10299 -0.00002 0.00025 -0.00026 -0.00001 2.10298 A56 2.09361 0.00006 -0.00049 0.00048 -0.00000 2.09361 A57 2.09031 0.00001 0.00022 -0.00011 0.00011 2.09042 A58 2.09165 -0.00010 0.00033 -0.00046 -0.00013 2.09152 A59 2.10122 0.00009 -0.00055 0.00057 0.00002 2.10124 A60 2.08693 -0.00006 0.00041 -0.00040 0.00000 2.08694 A61 2.09328 0.00006 -0.00049 0.00050 0.00000 2.09328 A62 2.10297 0.00000 0.00009 -0.00009 -0.00000 2.10297 A63 2.10471 -0.00001 -0.00001 -0.00005 -0.00006 2.10465 A64 2.08359 0.00003 -0.00022 0.00031 0.00009 2.08368 A65 2.09486 -0.00003 0.00024 -0.00027 -0.00003 2.09484 A66 2.10628 0.00001 -0.00040 0.00036 -0.00004 2.10624 A67 2.12967 0.00003 0.00016 -0.00009 0.00007 2.12974 A68 2.04679 -0.00004 0.00022 -0.00024 -0.00002 2.04677 A69 2.08781 0.00003 -0.00008 0.00016 0.00008 2.08789 A70 2.09503 -0.00002 -0.00009 -0.00014 -0.00023 2.09480 A71 2.10033 -0.00000 0.00017 -0.00002 0.00015 2.10049 A72 2.06799 0.00002 0.00008 0.00006 0.00013 2.06812 A73 2.07359 0.00003 -0.00010 0.00014 0.00003 2.07363 A74 2.14160 -0.00005 0.00003 -0.00020 -0.00017 2.14144 A75 2.06224 0.00003 -0.00002 0.00012 0.00011 2.06235 A76 2.09762 -0.00002 -0.00007 -0.00010 -0.00017 2.09745 A77 2.12332 -0.00001 0.00009 -0.00002 0.00006 2.12339 A78 2.07894 -0.00001 0.00007 -0.00010 -0.00003 2.07891 A79 2.12374 0.00000 0.00009 0.00001 0.00010 2.12385 A80 2.08050 0.00001 -0.00016 0.00009 -0.00007 2.08043 A81 2.07868 -0.00001 0.00022 -0.00019 0.00004 2.07872 A82 2.05546 -0.00003 -0.00001 -0.00007 -0.00008 2.05538 A83 2.14898 0.00004 -0.00021 0.00025 0.00003 2.14902 A84 3.14415 -0.00024 0.00101 -0.01058 -0.00957 3.13458 A85 3.14450 -0.00016 -0.00041 -0.00555 -0.00597 3.13854 D1 0.00160 -0.00008 -0.00036 -0.00164 -0.00201 -0.00040 D2 3.11763 -0.00003 -0.00108 0.00119 0.00011 3.11774 D3 0.00553 0.00008 0.00034 0.00175 0.00208 0.00761 D4 -3.11354 0.00003 0.00027 0.00081 0.00108 -3.11246 D5 1.22545 0.00002 0.00380 -0.00014 0.00366 1.22910 D6 -0.89456 0.00002 0.00330 0.00006 0.00336 -0.89120 D7 -2.99307 0.00004 0.00341 0.00036 0.00377 -2.98930 D8 0.00603 0.00003 0.00014 0.00013 0.00027 0.00630 D9 3.08303 0.00003 0.00137 0.00047 0.00185 3.08488 D10 -0.00749 -0.00001 -0.00015 0.00005 -0.00009 -0.00758 D11 -3.14050 -0.00000 -0.00090 0.00030 -0.00060 -3.14111 D12 -3.07755 -0.00002 -0.00155 -0.00032 -0.00187 -3.07942 D13 0.07262 -0.00001 -0.00230 -0.00008 -0.00238 0.07023 D14 -1.57178 0.00002 0.00003 -0.00057 -0.00054 -1.57232 D15 2.57448 -0.00002 0.00034 -0.00123 -0.00088 2.57360 D16 0.52145 -0.00001 0.00000 -0.00087 -0.00086 0.52058 D17 1.49125 0.00003 0.00159 -0.00020 0.00138 1.49263 D18 -0.64567 -0.00001 0.00190 -0.00086 0.00104 -0.64464 D19 -2.69871 -0.00001 0.00155 -0.00050 0.00106 -2.69765 D20 -0.00284 -0.00003 -0.00009 -0.00027 -0.00036 -0.00319 D21 3.13159 -0.00000 0.00012 -0.00017 -0.00005 3.13154 D22 -0.00145 0.00002 0.00001 0.00029 0.00031 -0.00115 D23 -3.13574 -0.00001 -0.00020 0.00019 -0.00001 -3.13576 D24 0.00528 -0.00000 0.00008 -0.00019 -0.00011 0.00517 D25 3.13787 -0.00001 0.00088 -0.00046 0.00042 3.13829 D26 -0.00826 0.00005 0.00028 0.00105 0.00133 -0.00693 D27 -3.12387 -0.00000 0.00101 -0.00184 -0.00084 -3.12471 D28 0.01282 0.00001 -0.00002 0.00036 0.00034 0.01317 D29 -3.14107 -0.00001 -0.00007 -0.00041 -0.00048 -3.14155 D30 0.94627 -0.00001 -0.00354 0.00151 -0.00203 0.94424 D31 3.07378 -0.00004 -0.00271 0.00101 -0.00170 3.07208 D32 -1.09385 -0.00003 -0.00295 0.00096 -0.00199 -1.09584 D33 3.06584 0.00005 -0.00392 0.00246 -0.00145 3.06439 D34 -1.08984 0.00002 -0.00309 0.00196 -0.00113 -1.09096 D35 1.02572 0.00002 -0.00333 0.00191 -0.00142 1.02430 D36 -1.11158 0.00000 -0.00342 0.00144 -0.00198 -1.11356 D37 1.01593 -0.00003 -0.00259 0.00094 -0.00165 1.01428 D38 3.13149 -0.00002 -0.00283 0.00089 -0.00194 3.12954 D39 -1.01172 -0.00004 0.00174 -0.00090 0.00084 -1.01088 D40 1.11124 0.00002 0.00137 -0.00041 0.00096 1.11220 D41 -3.10717 -0.00000 0.00148 -0.00032 0.00115 -3.10601 D42 -3.12822 -0.00002 0.00137 -0.00074 0.00063 -3.12759 D43 -1.00526 0.00004 0.00100 -0.00025 0.00075 -1.00450 D44 1.05952 0.00001 0.00111 -0.00016 0.00095 1.06046 D45 1.05123 -0.00004 0.00153 -0.00094 0.00059 1.05182 D46 -3.10899 0.00001 0.00116 -0.00044 0.00072 -3.10827 D47 -1.04422 -0.00001 0.00127 -0.00036 0.00091 -1.04331 D48 -0.02342 -0.00000 0.00257 -0.00018 0.00239 -0.02103 D49 -3.13234 -0.00001 0.00361 -0.00142 0.00219 -3.13014 D50 2.04590 0.00001 0.00217 0.00024 0.00240 2.04830 D51 -1.06302 0.00000 0.00321 -0.00100 0.00221 -1.06081 D52 -2.12572 0.00003 0.00213 0.00031 0.00243 -2.12329 D53 1.04854 0.00003 0.00317 -0.00093 0.00224 1.05078 D54 1.01123 -0.00003 -0.00171 0.00096 -0.00075 1.01049 D55 3.10530 -0.00004 -0.00171 0.00083 -0.00088 3.10442 D56 -1.08424 -0.00004 -0.00130 0.00078 -0.00052 -1.08476 D57 -1.12298 0.00005 -0.00198 0.00115 -0.00083 -1.12381 D58 0.97109 0.00004 -0.00198 0.00102 -0.00096 0.97013 D59 3.06474 0.00004 -0.00157 0.00097 -0.00061 3.06413 D60 3.09274 0.00000 -0.00185 0.00071 -0.00114 3.09159 D61 -1.09638 -0.00001 -0.00185 0.00058 -0.00127 -1.09766 D62 0.99727 -0.00001 -0.00144 0.00053 -0.00092 0.99635 D63 2.37436 -0.00003 -0.00276 -0.00478 -0.00754 2.36682 D64 -0.79535 0.00003 -0.00354 -0.00166 -0.00521 -0.80056 D65 -1.76882 -0.00008 -0.00265 -0.00509 -0.00774 -1.77656 D66 1.34466 -0.00002 -0.00344 -0.00197 -0.00541 1.33924 D67 0.31135 -0.00005 -0.00261 -0.00494 -0.00755 0.30380 D68 -2.85836 0.00001 -0.00340 -0.00182 -0.00522 -2.86357 D69 -0.01139 -0.00007 -0.00025 -0.00158 -0.00183 -0.01322 D70 -3.13970 -0.00005 -0.00019 -0.00074 -0.00094 -3.14064 D71 3.10541 -0.00002 -0.00018 -0.00055 -0.00073 3.10467 D72 -0.02290 0.00001 -0.00012 0.00028 0.00016 -0.02274 D73 2.85465 0.00002 0.00071 0.00097 0.00168 2.85632 D74 -0.28813 0.00002 0.00070 0.00088 0.00157 -0.28656 D75 -0.30086 -0.00000 0.00065 0.00010 0.00074 -0.30012 D76 2.83955 -0.00000 0.00063 0.00001 0.00064 2.84019 D77 3.12883 -0.00000 0.00005 -0.00018 -0.00013 3.12870 D78 -0.03171 0.00000 -0.00033 0.00026 -0.00007 -0.03178 D79 -0.01158 -0.00000 0.00007 -0.00009 -0.00003 -0.01161 D80 3.11106 0.00001 -0.00031 0.00035 0.00003 3.11109 D81 -3.13218 0.00000 0.00002 0.00005 0.00007 -3.13211 D82 0.00157 -0.00000 0.00014 -0.00008 0.00007 0.00164 D83 0.00825 -0.00000 0.00000 -0.00003 -0.00003 0.00822 D84 -3.14118 -0.00000 0.00013 -0.00016 -0.00004 -3.14122 D85 0.00694 -0.00000 -0.00011 0.00009 -0.00002 0.00692 D86 3.13901 0.00001 -0.00021 0.00035 0.00014 3.13916 D87 -3.11589 -0.00001 0.00027 -0.00035 -0.00009 -3.11598 D88 0.01618 -0.00000 0.00018 -0.00010 0.00008 0.01626 D89 3.13860 0.00001 0.00004 0.00036 0.00041 3.13901 D90 0.00110 0.00000 0.00009 0.00004 0.00013 0.00123 D91 0.00648 0.00000 0.00013 0.00011 0.00024 0.00672 D92 -3.13102 -0.00000 0.00018 -0.00021 -0.00003 -3.13105 D93 3.14130 -0.00001 0.00002 -0.00049 -0.00046 3.14084 D94 0.00310 -0.00001 -0.00016 -0.00017 -0.00033 0.00277 D95 -0.00438 -0.00000 -0.00003 -0.00017 -0.00019 -0.00457 D96 3.14060 0.00000 -0.00021 0.00015 -0.00005 3.14055 D97 -0.00036 0.00000 -0.00002 0.00016 0.00014 -0.00022 D98 -3.13406 0.00000 -0.00015 0.00029 0.00014 -3.13392 D99 3.13782 -0.00000 0.00016 -0.00016 0.00000 3.13783 D100 0.00412 -0.00000 0.00003 -0.00003 0.00001 0.00413 D101 -3.11046 0.00000 0.00015 -0.00025 -0.00010 -3.11057 D102 0.02606 0.00001 -0.00005 -0.00017 -0.00022 0.02584 D103 -0.00003 0.00001 -0.00085 0.00093 0.00008 0.00005 D104 3.13649 0.00001 -0.00105 0.00101 -0.00003 3.13646 D105 -0.02070 0.00002 0.00008 0.00079 0.00088 -0.01983 D106 3.10913 -0.00001 -0.00001 -0.00011 -0.00011 3.10901 D107 -3.13068 0.00002 0.00110 -0.00041 0.00069 -3.13000 D108 -0.00085 -0.00002 0.00101 -0.00132 -0.00030 -0.00116 D109 3.14053 -0.00000 0.00039 -0.00044 -0.00005 3.14047 D110 0.00092 0.00000 0.00015 0.00007 0.00022 0.00114 D111 0.00401 -0.00001 0.00059 -0.00052 0.00007 0.00408 D112 -3.13559 0.00000 0.00035 -0.00001 0.00034 -3.13525 D113 -3.14051 -0.00000 0.00020 -0.00024 -0.00004 -3.14054 D114 0.00027 0.00000 -0.00021 0.00027 0.00005 0.00032 D115 -0.00090 -0.00001 0.00044 -0.00075 -0.00031 -0.00121 D116 3.13987 -0.00001 0.00002 -0.00024 -0.00022 3.13965 D117 0.00002 0.00000 -0.00029 0.00038 0.00009 0.00011 D118 3.14048 -0.00000 -0.00039 0.00038 -0.00001 3.14047 D119 -3.14074 -0.00000 0.00013 -0.00013 0.00000 -3.14074 D120 -0.00028 -0.00001 0.00003 -0.00013 -0.00011 -0.00038 D121 3.13085 -0.00002 -0.00053 -0.00023 -0.00076 3.13008 D122 0.00087 0.00001 -0.00044 0.00066 0.00022 0.00109 D123 -0.00965 -0.00002 -0.00043 -0.00023 -0.00066 -0.01031 D124 -3.13963 0.00002 -0.00034 0.00066 0.00032 -3.13931 Item Value Threshold Converged? Maximum Force 0.000242 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.018358 0.000006 NO RMS Displacement 0.004564 0.000004 NO Predicted change in Energy=-3.847180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969302 7.925678 6.657143 2 9 0 -2.010345 10.810119 2.894385 3 9 0 2.342715 9.529067 -0.062652 4 8 0 1.105149 8.406539 4.436272 5 7 0 1.140813 11.163673 5.059347 6 7 0 2.187619 10.889647 5.863491 7 7 0 2.714286 12.543382 4.417952 8 7 0 -0.482950 7.359691 6.491449 9 7 0 3.714720 4.249752 12.052778 10 6 0 3.104121 11.741303 5.443959 11 6 0 1.473634 12.145719 4.202380 12 6 0 -0.082927 10.390719 5.137628 13 6 0 -0.045600 9.171595 4.181029 14 6 0 -1.332398 8.309894 4.365794 15 6 0 -1.311948 7.083589 3.443229 16 6 0 -1.464640 7.857984 5.797179 17 6 0 -2.200191 7.235267 8.028341 18 6 0 -0.877937 7.007315 7.767208 19 6 0 2.942530 4.714404 11.325855 20 6 0 0.107321 6.424704 8.696241 21 6 0 -0.146180 6.369441 10.072912 22 6 0 0.777933 5.806564 10.938880 23 6 0 1.978713 5.296725 10.431043 24 6 0 2.248323 5.354523 9.059509 25 6 0 1.314667 5.916416 8.201448 26 6 0 0.058735 9.665228 2.742942 27 6 0 1.170827 9.352379 1.962344 28 6 0 1.260478 9.843649 0.668987 29 6 0 0.282540 10.645817 0.103683 30 6 0 -0.831736 10.964240 0.873691 31 6 0 -0.921280 10.472224 2.164932 32 1 0 4.084240 11.789993 5.896703 33 1 0 0.788674 12.533031 3.460409 34 1 0 0.975945 7.976084 5.300887 35 1 0 -2.196350 8.933745 4.122268 36 1 0 -2.758464 7.020794 8.927463 37 1 0 -1.063900 6.784212 10.475873 38 1 0 0.580566 5.766952 12.004050 39 1 0 3.181067 4.958314 8.674322 40 1 0 1.512879 5.958531 7.136719 41 1 0 1.960376 8.733282 2.368092 42 1 0 0.395303 11.008837 -0.910695 43 1 0 -1.630028 11.587958 0.489086 44 1 0 -0.928392 11.039475 4.902557 45 1 0 -0.169995 10.050124 6.170935 46 1 0 -0.423635 6.481853 3.646446 47 1 0 -2.199765 6.469837 3.609741 48 1 0 -1.295572 7.392740 2.395730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.837142 0.000000 3 F 8.714587 5.416114 0.000000 4 O 4.665260 4.226218 4.799161 0.000000 5 N 5.470888 3.839513 5.509208 2.826886 0.000000 6 N 6.000736 5.142453 6.082303 3.061784 1.348162 7 N 7.657698 5.258098 5.412945 4.438821 2.188789 8 N 2.555337 5.213181 7.459678 2.800304 4.376963 9 N 9.343525 12.636888 13.286730 9.060899 10.165401 10 C 7.274426 5.790095 5.983016 4.016463 2.082345 11 C 6.601082 3.953833 5.078648 3.764566 1.345205 12 C 4.088583 2.987135 5.802507 2.416692 1.449526 13 C 4.028832 2.863641 4.882690 1.405235 2.479393 14 C 2.842069 2.979225 5.882514 2.440480 3.839510 15 C 3.712840 3.830928 5.623888 2.928940 5.027420 16 C 1.734396 4.176016 7.185130 2.959189 4.273215 17 C 1.717086 6.258843 9.558435 5.019972 5.950598 18 C 2.539575 6.283953 8.833942 4.121358 5.355668 19 C 8.188951 11.522951 12.378968 8.029582 9.171062 20 C 3.984527 7.574820 9.557837 4.803193 6.062420 21 C 4.696740 8.644419 10.904471 6.122688 7.055271 22 C 6.071712 9.875422 11.719184 7.010767 7.962362 23 C 6.755484 10.154374 11.320903 6.809650 7.998642 24 C 6.293315 9.268686 10.032424 5.656498 7.139615 25 C 4.977390 7.947891 9.077636 4.518978 6.118557 26 C 5.245571 2.369558 3.620284 2.355132 2.963437 27 C 6.420069 3.621265 2.346305 2.649386 3.587912 28 C 7.578104 4.072437 1.343687 4.035077 4.586071 29 C 7.805221 3.615568 2.349280 4.945946 5.056026 30 C 6.873890 2.344371 3.607437 4.794303 4.631462 31 C 5.555110 1.353638 4.062677 3.678649 3.620493 32 H 8.078593 6.864259 6.607466 4.738735 3.123653 33 H 6.750496 3.335164 4.883728 4.252106 2.134419 34 H 4.172164 4.768746 5.748684 0.974446 3.200976 35 H 2.835356 2.250128 6.202505 3.358041 4.121572 36 H 2.453085 7.163568 10.636523 6.084291 6.879690 37 H 4.417715 8.636125 11.410511 6.619177 7.306107 38 H 6.771343 10.729975 12.761817 8.032053 8.812910 39 H 7.120485 9.726358 9.895924 5.844720 7.465732 40 H 4.918294 7.344958 8.078880 3.667615 5.616708 41 H 6.584065 4.511858 2.586111 2.261756 3.717705 42 H 8.837342 4.506137 2.588689 5.988814 6.018402 43 H 7.297320 2.556391 4.508451 5.760460 5.361423 44 H 4.115776 2.292593 6.134718 3.359325 2.078850 45 H 3.547645 3.834092 6.741129 2.708583 2.047887 46 H 4.198732 4.670881 5.540362 2.581748 5.134513 47 H 3.463860 4.402915 6.593896 3.918727 5.940784 48 H 4.609234 3.526759 4.883100 3.309843 5.220226 6 7 8 9 10 6 N 0.000000 7 N 2.258717 0.000000 8 N 4.470666 6.433689 0.000000 9 N 9.204754 11.317055 7.630238 0.000000 10 C 1.319584 1.359409 5.758718 10.008629 0.000000 11 C 2.201541 1.320539 5.654566 11.357706 2.088913 12 C 2.435403 3.602262 3.343648 9.997645 3.474937 13 C 3.281714 4.363719 2.968554 10.016435 4.256657 14 C 4.613971 5.856687 2.478478 10.052257 5.711366 15 C 5.708827 6.853465 3.170980 10.364475 6.723011 16 C 4.747039 6.427959 1.301546 8.886935 6.006539 17 C 6.106877 8.084744 2.307908 7.752133 7.424225 18 C 5.300402 7.400650 1.381212 6.860231 6.607943 19 C 8.278945 10.443377 6.488678 1.157841 9.165158 20 C 5.682237 7.908113 2.466521 5.386101 6.915517 21 C 6.602886 8.847507 3.731070 4.829027 7.800549 22 C 7.320145 9.573750 4.876646 3.505588 8.415845 23 C 7.224053 9.445230 5.082914 2.596131 8.226186 24 C 6.391855 8.569765 4.251527 3.511481 7.388880 25 C 5.564271 7.758251 2.870291 4.834331 6.688438 26 C 3.971042 4.259270 4.433985 11.373946 4.569459 27 C 4.314627 4.312165 5.217142 11.589868 4.643944 28 C 5.379273 4.843228 6.565870 12.919198 5.458981 29 C 6.071586 5.303494 7.224136 13.981071 6.138399 30 C 5.832682 5.256400 6.683833 13.810380 6.081295 31 C 4.849622 4.752171 5.347779 12.569055 5.344757 32 H 2.099738 2.151994 6.390659 9.741100 1.080732 33 H 3.229948 2.150575 6.129247 12.288338 3.150015 34 H 3.205233 4.966046 1.981351 8.183793 4.327409 35 H 5.106524 6.101742 3.320603 10.944109 6.142006 36 H 6.987108 8.988085 3.350669 7.703789 8.293848 37 H 6.978612 9.172848 4.067471 5.634299 8.201543 38 H 8.156659 10.393347 5.835808 3.482411 9.224749 39 H 6.638404 8.710214 4.894544 3.492966 7.513328 40 H 5.137342 7.224634 2.522490 5.651164 6.232009 41 H 4.113315 4.391716 4.985846 10.815401 4.451662 42 H 7.008295 6.010573 8.299357 14.991844 6.946641 43 H 6.629200 5.934802 7.431176 14.701515 6.854666 44 H 3.264256 3.970602 4.032840 10.898829 4.128782 45 H 2.521441 4.196232 2.727471 9.128603 3.756117 46 H 5.582346 6.869054 2.977945 9.631961 6.583155 47 H 6.622933 7.854237 3.470380 10.544893 7.699604 48 H 6.032109 6.833553 4.175686 11.324309 6.896303 11 12 13 14 15 11 C 0.000000 12 C 2.525390 0.000000 13 C 3.339751 1.550077 0.000000 14 C 4.755425 2.546907 1.559652 0.000000 15 C 5.827601 3.913897 2.551030 1.534721 0.000000 16 C 5.437050 2.959542 2.520158 1.506842 2.482757 17 C 7.228244 4.774506 4.815957 3.914351 4.672819 18 C 6.681398 4.358228 4.270547 3.670539 4.346375 19 C 10.398365 8.925699 8.935548 8.924405 9.265496 20 C 7.402135 5.331904 5.287337 4.937560 5.481111 21 C 8.393589 6.366452 6.525065 6.143587 6.769174 22 C 9.276277 7.443795 7.594089 7.343406 7.885631 23 C 9.271465 7.630162 7.627262 7.538559 7.927854 24 C 8.385236 6.795524 6.605429 6.602025 6.870793 25 C 7.404190 5.599970 5.348859 5.239078 5.558962 26 C 3.206982 2.506178 1.524025 2.530974 3.005667 27 C 3.593354 3.568260 2.536718 3.623463 3.674861 28 C 4.222538 4.698167 3.806827 4.768835 4.683132 29 C 4.524126 5.053636 4.348075 5.121538 5.136577 30 C 4.217913 4.367012 3.843185 4.414861 4.678951 31 C 3.561937 3.089725 2.554035 3.112632 3.642733 32 H 3.132497 4.460880 5.182193 6.617759 7.568924 33 H 1.081527 2.856965 3.537592 4.811813 5.840319 34 H 4.340537 2.641652 1.930514 2.512822 3.079269 35 H 4.877702 2.760486 2.164660 1.093118 2.160170 36 H 8.154871 5.733912 5.874880 4.950179 5.672140 37 H 8.633745 6.516599 6.808935 6.303401 7.043383 38 H 10.116931 8.304649 8.554726 8.274596 8.865822 39 H 8.635529 7.257609 6.953617 7.082927 7.215837 40 H 6.847859 5.117349 4.635595 4.615467 4.784065 41 H 3.904645 3.820015 2.739123 3.874587 3.819098 42 H 5.347788 6.098605 5.430977 6.173377 6.105648 43 H 4.871588 5.043396 4.688247 5.085582 5.396061 44 H 2.735645 1.091307 2.188355 2.811039 4.233885 45 H 3.311834 1.091471 2.178764 2.763713 4.188647 46 H 5.999006 4.197492 2.768285 2.164497 1.092009 47 H 6.786804 4.710494 3.502327 2.170197 1.092079 48 H 5.789930 4.239857 2.813192 2.173403 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.430411 0.000000 18 C 2.224606 1.366934 0.000000 19 C 7.737667 6.608777 5.702401 0.000000 20 C 3.595818 2.535294 1.474202 4.228287 0.000000 21 C 4.715505 3.024712 2.501724 3.721444 1.400907 22 C 5.972817 4.402460 3.774018 2.455207 2.421001 23 C 6.315807 5.195590 4.264104 1.438308 2.789979 24 C 5.540416 4.938601 3.765006 2.455198 2.420980 25 C 4.156290 3.758133 2.487196 3.722457 1.400308 26 C 3.862016 6.240425 5.760651 10.319560 6.778283 27 C 4.887215 7.255498 6.587352 10.598353 7.419413 28 C 6.137385 8.540491 7.937402 11.946016 8.800896 29 C 6.575755 8.977528 8.562419 12.968976 9.574996 30 C 5.855778 8.183332 7.948582 12.749638 9.092937 31 C 4.508072 6.818583 6.587333 11.489300 7.752318 32 H 6.801521 8.048819 7.141148 8.991282 7.241521 33 H 5.691572 7.606946 7.201364 11.297577 8.074022 34 H 2.493334 4.251548 3.233903 7.127850 3.832717 35 H 2.120846 4.259372 4.328386 9.803192 5.702930 36 H 3.489061 1.079855 2.209695 6.600988 2.936240 37 H 4.817028 2.735877 2.724193 4.588906 2.160578 38 H 6.861525 5.069006 4.649362 2.673327 3.405613 39 H 6.186164 5.878754 4.636462 2.673391 3.405686 40 H 3.777289 4.026405 2.685790 4.597892 2.150586 41 H 4.924990 7.182812 6.339198 9.866992 6.986331 42 H 7.640867 10.044043 9.640504 13.994335 10.648494 43 H 6.489677 8.724183 8.632438 13.623127 9.850632 44 H 3.348103 5.085273 4.946421 9.810673 6.063072 45 H 2.573185 3.936378 3.508269 8.045553 4.426934 46 H 2.757368 4.787984 4.178897 8.569029 5.077953 47 H 2.692999 4.484408 4.395525 9.437328 5.585442 48 H 3.437279 5.706964 5.401457 10.241197 6.526993 21 22 23 24 25 21 C 0.000000 22 C 1.385899 0.000000 23 C 2.407103 1.399895 0.000000 24 C 2.791181 2.428667 1.398977 0.000000 25 C 2.416957 2.791717 2.407501 1.386977 0.000000 26 C 8.039444 9.087350 9.048592 7.954589 6.739900 27 C 8.741495 9.659470 9.424429 8.216666 7.124111 28 C 10.123370 11.045434 10.792966 9.567076 8.494944 29 C 10.856183 11.877090 11.753473 10.586260 9.434316 30 C 10.305718 11.423690 11.461340 10.390539 9.153339 31 C 8.942581 10.081561 10.174691 9.152728 7.886341 32 H 8.044847 8.494507 8.194877 7.401973 6.890667 33 H 9.087848 10.058479 10.117808 9.220166 8.156820 34 H 5.158749 6.044253 5.873926 4.755919 3.573545 35 H 6.796250 8.067950 8.394027 7.546012 6.170189 36 H 2.925805 4.245733 5.260609 5.278428 4.282189 37 H 1.084722 2.136005 3.387051 3.875683 3.403478 38 H 2.149523 1.084025 2.156450 3.409081 3.875696 39 H 3.875295 3.409224 2.155516 1.084141 2.150585 40 H 3.397433 3.875521 3.392279 2.145419 1.083840 41 H 8.330040 9.133579 8.764784 7.501599 6.509971 42 H 11.935528 12.946910 12.797282 11.610767 10.478986 43 H 11.012921 12.182815 12.306304 11.284922 10.015895 44 H 7.010965 8.168971 8.484962 7.725959 6.493052 45 H 5.364086 6.452881 6.735003 6.020032 4.838879 46 H 6.433435 7.421548 7.294283 6.140968 4.908102 47 H 6.782320 7.938696 8.084926 7.122456 5.808725 48 H 7.829902 8.933128 8.926392 7.817894 6.534466 26 27 28 29 30 26 C 0.000000 27 C 1.394258 0.000000 28 C 2.403603 1.386419 0.000000 29 C 2.824417 2.432418 1.385425 0.000000 30 C 2.444273 2.791688 2.382223 1.391373 0.000000 31 C 1.394908 2.381598 2.719012 2.393338 1.384703 32 H 5.537646 5.468923 6.252272 7.022901 7.076676 33 H 3.044974 3.536493 3.904794 3.883987 3.431901 34 H 3.199619 3.616357 5.002325 5.883809 5.638870 35 H 2.742812 4.022239 4.970184 5.022461 4.066735 36 H 7.292321 8.329976 9.608477 10.012372 9.172039 37 H 8.328192 9.168951 10.532707 11.149315 10.475134 38 H 10.061659 10.678930 12.065048 12.865103 12.364922 39 H 8.190559 8.270400 9.572907 10.686673 10.631255 40 H 5.929537 6.197529 7.549133 8.540959 8.353435 41 H 2.150645 1.082266 2.147028 3.405946 3.873796 42 H 3.907381 3.405825 2.145130 1.083265 2.166022 43 H 3.410085 3.874673 3.380828 2.166582 1.083611 44 H 2.743521 3.987212 4.913681 4.964928 4.030727 45 H 3.457108 4.471788 5.688613 6.113197 5.416115 46 H 3.344081 3.690316 4.796162 5.512572 5.286446 47 H 4.007828 4.731158 5.657200 5.991084 5.436647 48 H 2.668127 3.179801 3.939795 4.280938 3.909905 31 32 33 34 35 31 C 0.000000 32 H 6.381055 0.000000 33 H 2.974749 4.165140 0.000000 34 H 4.434455 4.956046 4.918149 0.000000 35 H 2.797120 7.124085 4.722636 3.517060 0.000000 36 H 7.811494 8.874310 8.535551 5.292490 5.202428 37 H 9.093597 8.516454 9.257304 5.688762 6.802296 38 H 11.009240 9.265659 10.900318 7.068874 8.936572 39 H 9.465971 7.429853 9.501829 5.034834 8.089614 40 H 7.142634 6.492725 7.567283 2.780126 5.630026 41 H 3.371815 5.128877 4.123607 3.184924 4.516158 42 H 3.388338 7.781975 4.645908 6.936749 6.029378 43 H 2.134396 7.869943 3.946143 6.556688 4.534929 44 H 2.795785 5.165083 2.694219 3.628984 2.578889 45 H 4.097640 4.604440 3.798792 2.524243 3.090219 46 H 4.285510 7.318535 6.174225 2.632248 3.062792 47 H 4.443095 8.545348 6.761315 3.900499 2.516652 48 H 3.110720 7.780426 5.648027 3.733633 2.483350 36 37 38 39 40 36 H 0.000000 37 H 2.307616 0.000000 38 H 4.710268 2.464632 0.000000 39 H 6.292530 4.959762 4.301580 0.000000 40 H 4.751793 4.297847 4.959518 2.479416 0.000000 41 H 8.259868 8.870244 10.176182 7.450436 5.535278 42 H 11.074299 12.232362 13.939237 11.672268 9.566370 43 H 9.661189 11.096504 13.090654 11.580021 9.260634 44 H 5.974850 7.013378 8.972606 8.251931 6.063602 45 H 4.845148 5.477019 7.275585 6.589620 4.528348 46 H 5.799226 6.866035 8.448020 6.371388 4.025663 47 H 5.375302 6.966549 8.870666 7.542416 5.146332 48 H 6.703875 8.106336 9.923854 8.086250 5.693973 41 42 43 44 45 41 H 0.000000 42 H 4.286962 0.000000 43 H 4.956897 2.529176 0.000000 44 H 4.481854 5.962131 4.502428 0.000000 45 H 4.553479 7.168555 6.064655 1.778416 0.000000 46 H 3.519465 6.475475 6.123448 4.754420 4.378349 47 H 4.896084 6.911674 6.021482 4.916233 4.847487 48 H 3.521223 5.183403 4.620281 4.440459 4.751924 46 47 48 46 H 0.000000 47 H 1.776549 0.000000 48 H 1.776029 1.772889 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357823 0.0723223 0.0650294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6959189775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.009284 0.001548 0.000062 Rot= 1.000000 -0.000014 -0.000101 0.000214 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1109 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3562 3368. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88221542 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 -0.000035385 -0.000014426 0.000032635 2 9 0.000023360 -0.000059311 -0.000043284 3 9 0.000064261 -0.000020533 -0.000024847 4 8 0.000012243 -0.000090762 0.000188608 5 7 0.000228453 0.000100724 -0.000028844 6 7 -0.000047573 -0.000106140 0.000106652 7 7 0.000043404 0.000122730 -0.000110229 8 7 0.000176951 -0.000014239 -0.000101905 9 7 0.000204903 -0.000228364 -0.000139536 10 6 -0.000187136 -0.000061770 -0.000009907 11 6 0.000040634 0.000009127 -0.000040775 12 6 -0.000107643 0.000017399 0.000079293 13 6 0.000025886 0.000050055 -0.000044686 14 6 -0.000148532 -0.000053273 -0.000024584 15 6 0.000055171 0.000005614 -0.000024218 16 6 -0.000019265 0.000069685 0.000032475 17 6 -0.000023150 0.000060275 -0.000007601 18 6 -0.000024802 0.000005065 -0.000068956 19 6 -0.000390705 0.000438263 0.000347917 20 6 -0.000031242 -0.000001687 -0.000029632 21 6 -0.000031164 0.000032531 0.000087314 22 6 -0.000033478 -0.000020561 0.000157832 23 6 0.000181057 -0.000182002 -0.000278685 24 6 0.000040089 -0.000022723 -0.000058424 25 6 0.000086393 -0.000012066 -0.000059999 26 6 -0.000021462 0.000056531 0.000036798 27 6 -0.000011729 0.000020304 -0.000038530 28 6 0.000000464 -0.000002811 0.000021178 29 6 -0.000075697 0.000015591 0.000047797 30 6 -0.000008187 0.000024660 -0.000044758 31 6 -0.000002552 -0.000015194 0.000016819 32 1 -0.000018702 -0.000008085 -0.000000762 33 1 -0.000018617 0.000000301 0.000028832 34 1 0.000021782 -0.000006553 -0.000034606 35 1 -0.000003726 -0.000059643 0.000004570 36 1 -0.000012462 0.000000345 0.000007980 37 1 0.000021743 -0.000025250 0.000009768 38 1 -0.000026232 0.000004353 -0.000004350 39 1 -0.000004733 0.000001874 -0.000029729 40 1 0.000003193 -0.000001674 0.000014182 41 1 0.000004777 -0.000016323 -0.000012765 42 1 -0.000002572 0.000007810 -0.000014630 43 1 0.000013233 0.000000784 -0.000006260 44 1 0.000046108 -0.000044435 0.000090287 45 1 -0.000012302 0.000002679 -0.000026056 46 1 -0.000012319 -0.000025022 -0.000001448 47 1 0.000022042 0.000034329 -0.000000698 48 1 -0.000004780 0.000011820 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438263 RMS 0.000089398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603822 RMS 0.000060855 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= 4.54D-07 DEPred=-3.85D-06 R=-1.18D-01 Trust test=-1.18D-01 RLast= 2.34D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00212 0.00264 0.00327 0.00745 0.00928 Eigenvalues --- 0.01093 0.01105 0.01259 0.01494 0.01539 Eigenvalues --- 0.01703 0.01731 0.01793 0.01855 0.02093 Eigenvalues --- 0.02103 0.02151 0.02154 0.02166 0.02186 Eigenvalues --- 0.02187 0.02206 0.02208 0.02210 0.02215 Eigenvalues --- 0.02216 0.02233 0.02240 0.02249 0.02265 Eigenvalues --- 0.02268 0.02282 0.02377 0.02460 0.02525 Eigenvalues --- 0.02590 0.03161 0.04404 0.04630 0.04966 Eigenvalues --- 0.05377 0.05452 0.05587 0.05661 0.05845 Eigenvalues --- 0.06915 0.07110 0.07837 0.09408 0.12689 Eigenvalues --- 0.15575 0.15956 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16029 0.16080 0.16310 0.17734 Eigenvalues --- 0.18446 0.19280 0.20548 0.22001 0.22248 Eigenvalues --- 0.22392 0.22892 0.23389 0.23517 0.23695 Eigenvalues --- 0.24142 0.24455 0.24589 0.24834 0.24994 Eigenvalues --- 0.24998 0.25029 0.25148 0.25581 0.25839 Eigenvalues --- 0.26718 0.28368 0.29034 0.29296 0.30479 Eigenvalues --- 0.30808 0.32975 0.33432 0.34511 0.34544 Eigenvalues --- 0.34560 0.34647 0.34816 0.34988 0.35309 Eigenvalues --- 0.35392 0.35486 0.35493 0.35532 0.35550 Eigenvalues --- 0.35605 0.35732 0.35793 0.36055 0.36274 Eigenvalues --- 0.38379 0.39205 0.40000 0.41918 0.42548 Eigenvalues --- 0.43033 0.43239 0.44286 0.45794 0.46689 Eigenvalues --- 0.46755 0.46857 0.47011 0.47074 0.47420 Eigenvalues --- 0.47818 0.48089 0.48673 0.50126 0.52609 Eigenvalues --- 0.52914 0.53787 0.54260 0.56172 0.59929 Eigenvalues --- 0.64408 0.65100 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.79488900D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70370 0.61442 -0.14464 -0.09018 -0.02800 RFO-DIIS coefs: -0.01992 -0.03462 -0.00076 Iteration 1 RMS(Cart)= 0.00239359 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27753 0.00002 -0.00022 0.00018 -0.00004 3.27749 R2 3.24482 -0.00004 0.00013 -0.00017 -0.00004 3.24478 R3 2.55800 -0.00006 0.00013 -0.00013 -0.00001 2.55800 R4 2.53920 0.00007 -0.00015 0.00014 -0.00001 2.53919 R5 2.65551 0.00011 -0.00015 0.00014 -0.00001 2.65550 R6 1.84144 -0.00003 0.00008 -0.00010 -0.00001 1.84142 R7 2.54766 -0.00010 -0.00011 0.00004 -0.00008 2.54758 R8 2.54207 0.00004 0.00008 -0.00002 0.00006 2.54213 R9 2.73921 0.00008 -0.00034 0.00040 0.00007 2.73928 R10 2.49365 -0.00003 0.00003 -0.00003 -0.00000 2.49365 R11 2.56891 0.00010 -0.00012 0.00017 0.00005 2.56896 R12 2.49546 -0.00004 -0.00021 0.00018 -0.00003 2.49543 R13 2.45957 0.00002 -0.00002 0.00005 0.00004 2.45960 R14 2.61011 0.00000 -0.00011 0.00011 -0.00000 2.61011 R15 2.18800 0.00014 -0.00009 0.00012 0.00003 2.18803 R16 2.04229 -0.00002 -0.00004 0.00003 -0.00001 2.04228 R17 2.04379 -0.00001 0.00001 -0.00002 -0.00001 2.04378 R18 2.92922 0.00007 -0.00032 0.00045 0.00012 2.92935 R19 2.06227 -0.00008 0.00013 -0.00020 -0.00007 2.06221 R20 2.06258 -0.00003 0.00011 -0.00012 -0.00001 2.06257 R21 2.94732 -0.00000 -0.00014 0.00018 0.00004 2.94736 R22 2.87999 0.00006 -0.00014 0.00025 0.00012 2.88011 R23 2.90020 -0.00001 0.00002 -0.00001 0.00000 2.90021 R24 2.84752 -0.00011 -0.00010 0.00000 -0.00010 2.84742 R25 2.06569 -0.00003 0.00014 -0.00020 -0.00006 2.06564 R26 2.06360 0.00000 0.00000 0.00001 0.00001 2.06361 R27 2.06373 -0.00004 0.00009 -0.00015 -0.00005 2.06368 R28 2.06413 0.00000 -0.00005 0.00006 0.00001 2.06414 R29 2.58313 0.00006 -0.00001 0.00006 0.00004 2.58317 R30 2.04063 0.00001 -0.00006 0.00008 0.00002 2.04065 R31 2.78584 0.00002 -0.00000 0.00001 0.00001 2.78585 R32 2.71801 -0.00008 0.00018 -0.00027 -0.00009 2.71792 R33 2.64733 0.00011 -0.00021 0.00032 0.00011 2.64744 R34 2.64620 0.00010 -0.00027 0.00037 0.00010 2.64630 R35 2.61897 -0.00001 0.00005 -0.00010 -0.00004 2.61893 R36 2.04983 -0.00002 0.00004 -0.00006 -0.00002 2.04981 R37 2.64542 0.00008 -0.00024 0.00034 0.00011 2.64552 R38 2.04851 0.00000 -0.00001 0.00002 0.00001 2.04852 R39 2.64368 0.00008 -0.00015 0.00022 0.00007 2.64375 R40 2.62101 -0.00001 0.00009 -0.00013 -0.00004 2.62097 R41 2.04873 0.00000 -0.00004 0.00006 0.00002 2.04875 R42 2.04816 -0.00001 0.00001 -0.00003 -0.00001 2.04815 R43 2.63477 0.00004 -0.00008 0.00009 0.00001 2.63477 R44 2.63599 -0.00001 0.00002 -0.00001 0.00001 2.63601 R45 2.61995 0.00000 -0.00001 0.00005 0.00004 2.61999 R46 2.04519 0.00001 -0.00001 0.00002 0.00001 2.04519 R47 2.61807 0.00005 -0.00009 0.00012 0.00004 2.61811 R48 2.62931 -0.00004 0.00008 -0.00010 -0.00002 2.62929 R49 2.04707 0.00002 -0.00004 0.00005 0.00002 2.04709 R50 2.61671 0.00003 -0.00005 0.00005 -0.00001 2.61670 R51 2.04773 -0.00001 0.00001 -0.00002 -0.00000 2.04773 A1 1.56247 -0.00005 -0.00006 0.00003 -0.00002 1.56244 A2 1.86825 0.00005 0.00049 -0.00045 0.00004 1.86828 A3 1.91374 0.00011 0.00008 0.00001 0.00009 1.91383 A4 2.11171 -0.00012 0.00022 -0.00023 -0.00001 2.11170 A5 2.25566 0.00001 -0.00024 0.00020 -0.00005 2.25561 A6 1.79104 -0.00013 -0.00026 0.00014 -0.00011 1.79093 A7 1.78744 -0.00012 -0.00016 0.00009 -0.00008 1.78736 A8 1.95484 -0.00011 0.00021 -0.00036 -0.00015 1.95469 A9 2.00598 0.00014 0.00028 -0.00016 0.00012 2.00610 A10 2.12441 -0.00008 -0.00014 0.00003 -0.00010 2.12431 A11 2.15276 -0.00006 -0.00014 0.00013 -0.00001 2.15275 A12 1.92654 -0.00000 0.00006 -0.00008 -0.00002 1.92652 A13 2.14336 -0.00002 0.00015 -0.00018 -0.00003 2.14333 A14 2.21325 0.00002 -0.00021 0.00026 0.00005 2.21330 A15 1.94522 -0.00011 0.00008 -0.00014 -0.00005 1.94517 A16 1.90225 0.00003 -0.00035 0.00049 0.00014 1.90239 A17 1.85967 0.00004 0.00000 0.00004 0.00004 1.85971 A18 1.93187 0.00007 -0.00022 0.00043 0.00021 1.93208 A19 1.91850 0.00001 0.00013 -0.00033 -0.00020 1.91830 A20 1.90459 -0.00004 0.00036 -0.00052 -0.00015 1.90444 A21 1.91327 -0.00005 -0.00006 -0.00015 -0.00021 1.91306 A22 1.93192 -0.00003 0.00040 -0.00050 -0.00010 1.93182 A23 1.86677 0.00006 -0.00008 0.00027 0.00019 1.86696 A24 1.91937 0.00003 0.00000 -0.00001 -0.00001 1.91936 A25 1.90629 0.00003 -0.00006 0.00029 0.00023 1.90652 A26 1.92540 -0.00003 -0.00022 0.00012 -0.00009 1.92531 A27 1.93827 0.00003 0.00012 -0.00020 -0.00008 1.93819 A28 1.92905 -0.00020 0.00040 -0.00090 -0.00051 1.92854 A29 1.88639 0.00007 -0.00035 0.00054 0.00019 1.88658 A30 1.90981 0.00012 -0.00044 0.00065 0.00020 1.91001 A31 1.90989 -0.00006 0.00019 -0.00014 0.00004 1.90993 A32 1.88959 0.00003 0.00010 0.00007 0.00017 1.88975 A33 1.91694 0.00004 -0.00014 0.00018 0.00004 1.91698 A34 1.92472 -0.00003 0.00019 -0.00026 -0.00006 1.92465 A35 1.92893 -0.00002 0.00002 -0.00000 0.00002 1.92894 A36 1.89997 -0.00001 -0.00002 -0.00001 -0.00003 1.89994 A37 1.89888 0.00000 -0.00014 0.00016 0.00003 1.89891 A38 1.89386 0.00001 0.00009 -0.00008 0.00001 1.89387 A39 1.98756 0.00010 -0.00003 0.00014 0.00011 1.98767 A40 2.13581 0.00007 0.00021 0.00013 0.00034 2.13615 A41 2.15956 -0.00017 -0.00021 -0.00021 -0.00042 2.15914 A42 1.92599 0.00002 0.00012 -0.00015 -0.00003 1.92596 A43 2.10970 -0.00002 -0.00007 0.00004 -0.00002 2.10968 A44 2.24725 -0.00000 -0.00007 0.00013 0.00006 2.24731 A45 1.99383 0.00004 -0.00024 0.00032 0.00009 1.99392 A46 2.08493 -0.00002 0.00011 -0.00016 -0.00005 2.08488 A47 2.20434 -0.00002 0.00013 -0.00017 -0.00004 2.20430 A48 2.11057 -0.00000 0.00004 -0.00006 -0.00002 2.11055 A49 2.09095 -0.00002 0.00012 -0.00016 -0.00005 2.09090 A50 2.08166 0.00003 -0.00016 0.00023 0.00007 2.08173 A51 2.10528 -0.00000 0.00012 -0.00015 -0.00003 2.10525 A52 2.09795 0.00002 -0.00018 0.00026 0.00007 2.09802 A53 2.07981 -0.00002 0.00006 -0.00010 -0.00004 2.07977 A54 2.08656 -0.00005 0.00014 -0.00021 -0.00007 2.08649 A55 2.10298 -0.00000 0.00015 -0.00019 -0.00003 2.10294 A56 2.09361 0.00005 -0.00029 0.00039 0.00010 2.09371 A57 2.09042 -0.00016 0.00009 -0.00025 -0.00016 2.09026 A58 2.09152 0.00009 0.00025 -0.00020 0.00004 2.09156 A59 2.10124 0.00008 -0.00034 0.00045 0.00012 2.10135 A60 2.08694 -0.00004 0.00025 -0.00032 -0.00007 2.08687 A61 2.09328 0.00005 -0.00030 0.00040 0.00010 2.09338 A62 2.10297 -0.00001 0.00005 -0.00008 -0.00004 2.10293 A63 2.10465 -0.00001 -0.00002 -0.00001 -0.00002 2.10462 A64 2.08368 0.00001 -0.00012 0.00017 0.00005 2.08373 A65 2.09484 0.00000 0.00014 -0.00017 -0.00003 2.09481 A66 2.10624 0.00004 -0.00012 0.00016 0.00004 2.10628 A67 2.12974 -0.00000 -0.00000 0.00002 0.00002 2.12977 A68 2.04677 -0.00004 0.00012 -0.00017 -0.00005 2.04672 A69 2.08789 0.00002 -0.00006 0.00010 0.00004 2.08793 A70 2.09480 0.00000 -0.00003 -0.00000 -0.00003 2.09477 A71 2.10049 -0.00002 0.00009 -0.00010 -0.00001 2.10048 A72 2.06812 -0.00001 0.00004 -0.00004 0.00000 2.06812 A73 2.07363 0.00003 -0.00008 0.00013 0.00005 2.07368 A74 2.14144 -0.00002 0.00004 -0.00009 -0.00005 2.14139 A75 2.06235 0.00001 -0.00003 0.00006 0.00003 2.06238 A76 2.09745 -0.00000 -0.00002 0.00000 -0.00002 2.09743 A77 2.12339 -0.00001 0.00005 -0.00006 -0.00001 2.12337 A78 2.07891 -0.00001 0.00005 -0.00008 -0.00003 2.07889 A79 2.12385 -0.00001 0.00005 -0.00005 0.00000 2.12385 A80 2.08043 0.00002 -0.00009 0.00012 0.00003 2.08045 A81 2.07872 -0.00003 0.00009 -0.00011 -0.00002 2.07869 A82 2.05538 -0.00001 0.00003 -0.00006 -0.00003 2.05535 A83 2.14902 0.00004 -0.00011 0.00017 0.00005 2.14907 A84 3.13458 0.00060 0.00394 0.00423 0.00817 3.14275 A85 3.13854 0.00024 0.00286 -0.00053 0.00232 3.14086 D1 -0.00040 0.00001 0.00148 -0.00224 -0.00076 -0.00116 D2 3.11774 0.00003 0.00006 0.00043 0.00048 3.11823 D3 0.00761 -0.00002 -0.00146 0.00211 0.00065 0.00826 D4 -3.11246 -0.00001 -0.00054 0.00090 0.00036 -3.11210 D5 1.22910 -0.00001 0.00175 -0.00012 0.00163 1.23074 D6 -0.89120 0.00001 0.00153 0.00032 0.00185 -0.88936 D7 -2.98930 0.00003 0.00161 0.00029 0.00190 -2.98740 D8 0.00630 -0.00000 -0.00039 0.00052 0.00013 0.00642 D9 3.08488 -0.00000 0.00034 0.00024 0.00058 3.08546 D10 -0.00758 0.00000 0.00026 -0.00029 -0.00003 -0.00761 D11 -3.14111 0.00001 -0.00039 0.00039 -0.00001 -3.14111 D12 -3.07942 0.00001 -0.00058 0.00004 -0.00054 -3.07996 D13 0.07023 0.00002 -0.00123 0.00072 -0.00051 0.06972 D14 -1.57232 0.00002 -0.00035 0.00041 0.00006 -1.57227 D15 2.57360 -0.00002 0.00011 -0.00038 -0.00027 2.57332 D16 0.52058 -0.00001 -0.00014 -0.00005 -0.00019 0.52040 D17 1.49263 0.00002 0.00056 0.00005 0.00061 1.49325 D18 -0.64464 -0.00002 0.00102 -0.00073 0.00029 -0.64435 D19 -2.69765 -0.00001 0.00077 -0.00040 0.00037 -2.69728 D20 -0.00319 0.00000 0.00042 -0.00061 -0.00019 -0.00338 D21 3.13154 0.00000 0.00009 -0.00004 0.00005 3.13159 D22 -0.00115 0.00000 -0.00027 0.00044 0.00017 -0.00097 D23 -3.13576 -0.00000 0.00007 -0.00014 -0.00007 -3.13583 D24 0.00517 -0.00000 -0.00000 -0.00008 -0.00008 0.00509 D25 3.13829 -0.00001 0.00068 -0.00079 -0.00011 3.13819 D26 -0.00693 -0.00001 -0.00106 0.00171 0.00065 -0.00629 D27 -3.12471 -0.00002 0.00038 -0.00100 -0.00063 -3.12534 D28 0.01317 -0.00001 -0.00011 -0.00002 -0.00013 0.01304 D29 -3.14155 -0.00000 0.00035 -0.00064 -0.00029 3.14135 D30 0.94424 0.00004 -0.00003 0.00025 0.00022 0.94446 D31 3.07208 -0.00001 0.00044 -0.00048 -0.00005 3.07203 D32 -1.09584 -0.00002 0.00013 -0.00015 -0.00002 -1.09586 D33 3.06439 0.00005 -0.00056 0.00108 0.00051 3.06490 D34 -1.09096 -0.00001 -0.00010 0.00035 0.00025 -1.09072 D35 1.02430 -0.00001 -0.00040 0.00068 0.00027 1.02457 D36 -1.11356 0.00005 -0.00017 0.00049 0.00033 -1.11323 D37 1.01428 -0.00000 0.00030 -0.00024 0.00006 1.01434 D38 3.12954 -0.00001 -0.00001 0.00009 0.00009 3.12963 D39 -1.01088 -0.00006 0.00034 -0.00048 -0.00014 -1.01103 D40 1.11220 -0.00002 0.00013 -0.00042 -0.00029 1.11191 D41 -3.10601 -0.00005 0.00026 -0.00053 -0.00027 -3.10628 D42 -3.12759 0.00001 0.00015 0.00004 0.00019 -3.12740 D43 -1.00450 0.00005 -0.00006 0.00011 0.00004 -1.00446 D44 1.06046 0.00002 0.00007 -0.00000 0.00007 1.06053 D45 1.05182 -0.00002 0.00036 -0.00039 -0.00003 1.05179 D46 -3.10827 0.00002 0.00014 -0.00032 -0.00018 -3.10845 D47 -1.04331 -0.00001 0.00028 -0.00043 -0.00015 -1.04346 D48 -0.02103 -0.00002 -0.00039 -0.00046 -0.00084 -0.02187 D49 -3.13014 -0.00004 -0.00015 -0.00120 -0.00135 -3.13150 D50 2.04830 -0.00003 -0.00053 -0.00033 -0.00086 2.04744 D51 -1.06081 -0.00005 -0.00030 -0.00108 -0.00137 -1.06219 D52 -2.12329 0.00000 -0.00070 -0.00008 -0.00078 -2.12407 D53 1.05078 -0.00002 -0.00047 -0.00083 -0.00129 1.04949 D54 1.01049 -0.00006 -0.00105 0.00101 -0.00004 1.01045 D55 3.10442 -0.00006 -0.00104 0.00096 -0.00009 3.10433 D56 -1.08476 -0.00008 -0.00080 0.00069 -0.00010 -1.08486 D57 -1.12381 0.00009 -0.00132 0.00185 0.00052 -1.12329 D58 0.97013 0.00008 -0.00132 0.00179 0.00047 0.97060 D59 3.06413 0.00007 -0.00107 0.00153 0.00045 3.06459 D60 3.09159 0.00001 -0.00129 0.00146 0.00018 3.09177 D61 -1.09766 0.00001 -0.00128 0.00141 0.00012 -1.09753 D62 0.99635 -0.00001 -0.00103 0.00114 0.00011 0.99646 D63 2.36682 -0.00002 -0.00068 -0.00206 -0.00274 2.36408 D64 -0.80056 -0.00000 -0.00224 0.00088 -0.00136 -0.80192 D65 -1.77656 -0.00003 -0.00057 -0.00248 -0.00304 -1.77961 D66 1.33924 -0.00001 -0.00213 0.00046 -0.00167 1.33758 D67 0.30380 -0.00001 -0.00054 -0.00224 -0.00278 0.30103 D68 -2.86357 0.00001 -0.00210 0.00070 -0.00140 -2.86497 D69 -0.01322 0.00002 0.00121 -0.00165 -0.00044 -0.01366 D70 -3.14064 0.00001 0.00071 -0.00098 -0.00027 -3.14091 D71 3.10467 0.00000 0.00020 -0.00033 -0.00012 3.10455 D72 -0.02274 -0.00000 -0.00030 0.00034 0.00005 -0.02269 D73 2.85632 0.00000 -0.00003 0.00068 0.00065 2.85697 D74 -0.28656 0.00000 -0.00003 0.00069 0.00065 -0.28590 D75 -0.30012 0.00001 0.00049 -0.00002 0.00047 -0.29965 D76 2.84019 0.00001 0.00049 -0.00001 0.00048 2.84066 D77 3.12870 -0.00000 0.00002 -0.00003 -0.00001 3.12869 D78 -0.03178 0.00001 -0.00022 0.00033 0.00011 -0.03167 D79 -0.01161 -0.00000 0.00001 -0.00003 -0.00002 -0.01163 D80 3.11109 0.00000 -0.00022 0.00032 0.00010 3.11119 D81 -3.13211 -0.00000 0.00002 -0.00004 -0.00002 -3.13213 D82 0.00164 -0.00000 0.00007 -0.00010 -0.00003 0.00161 D83 0.00822 0.00000 0.00002 -0.00003 -0.00001 0.00821 D84 -3.14122 0.00000 0.00008 -0.00009 -0.00002 -3.14124 D85 0.00692 0.00001 -0.00003 0.00009 0.00006 0.00698 D86 3.13916 0.00000 -0.00014 0.00020 0.00006 3.13922 D87 -3.11598 -0.00000 0.00021 -0.00027 -0.00006 -3.11604 D88 0.01626 -0.00000 0.00010 -0.00016 -0.00005 0.01620 D89 3.13901 -0.00001 -0.00010 0.00001 -0.00009 3.13892 D90 0.00123 -0.00001 0.00001 -0.00009 -0.00007 0.00116 D91 0.00672 -0.00001 0.00000 -0.00010 -0.00010 0.00663 D92 -3.13105 -0.00000 0.00011 -0.00019 -0.00008 -3.13113 D93 3.14084 0.00001 0.00014 -0.00007 0.00007 3.14091 D94 0.00277 0.00001 0.00001 0.00005 0.00005 0.00283 D95 -0.00457 0.00001 0.00003 0.00002 0.00005 -0.00452 D96 3.14055 0.00000 -0.00010 0.00014 0.00003 3.14058 D97 -0.00022 -0.00000 -0.00004 0.00004 -0.00001 -0.00022 D98 -3.13392 -0.00000 -0.00010 0.00010 0.00000 -3.13391 D99 3.13783 0.00000 0.00009 -0.00008 0.00001 3.13783 D100 0.00413 0.00000 0.00003 -0.00002 0.00002 0.00414 D101 -3.11057 -0.00000 -0.00010 -0.00007 -0.00017 -3.11074 D102 0.02584 -0.00000 -0.00028 0.00013 -0.00015 0.02569 D103 0.00005 0.00002 -0.00032 0.00064 0.00032 0.00037 D104 3.13646 0.00002 -0.00050 0.00084 0.00034 3.13680 D105 -0.01983 -0.00002 -0.00036 0.00045 0.00009 -0.01973 D106 3.10901 0.00001 0.00024 -0.00010 0.00014 3.10915 D107 -3.13000 -0.00004 -0.00013 -0.00027 -0.00040 -3.13040 D108 -0.00116 -0.00002 0.00047 -0.00083 -0.00036 -0.00152 D109 3.14047 -0.00000 0.00014 -0.00023 -0.00009 3.14039 D110 0.00114 -0.00001 -0.00000 -0.00008 -0.00008 0.00106 D111 0.00408 -0.00001 0.00032 -0.00043 -0.00011 0.00397 D112 -3.13525 -0.00001 0.00018 -0.00028 -0.00010 -3.13536 D113 -3.14054 -0.00001 0.00006 -0.00019 -0.00013 -3.14067 D114 0.00032 0.00000 -0.00006 0.00007 0.00001 0.00033 D115 -0.00121 -0.00000 0.00020 -0.00034 -0.00014 -0.00135 D116 3.13965 0.00000 0.00008 -0.00008 0.00000 3.13965 D117 0.00011 0.00000 -0.00006 0.00017 0.00011 0.00021 D118 3.14047 0.00001 0.00002 0.00013 0.00015 3.14062 D119 -3.14074 -0.00000 0.00006 -0.00010 -0.00004 -3.14078 D120 -0.00038 0.00000 0.00014 -0.00013 0.00001 -0.00037 D121 3.13008 0.00003 0.00031 -0.00012 0.00019 3.13028 D122 0.00109 0.00001 -0.00028 0.00043 0.00015 0.00123 D123 -0.01031 0.00002 0.00023 -0.00009 0.00014 -0.01016 D124 -3.13931 -0.00000 -0.00036 0.00046 0.00010 -3.13920 Item Value Threshold Converged? Maximum Force 0.000604 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.017559 0.000006 NO RMS Displacement 0.002394 0.000004 NO Predicted change in Energy=-3.645765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968741 7.930036 6.658721 2 9 0 -2.011672 10.806961 2.891901 3 9 0 2.345494 9.529297 -0.060544 4 8 0 1.104638 8.406983 4.437965 5 7 0 1.139739 11.164250 5.060023 6 7 0 2.186106 10.890460 5.864752 7 7 0 2.713001 12.544704 4.419714 8 7 0 -0.483398 7.359806 6.491093 9 7 0 3.719024 4.243971 12.043486 10 6 0 3.102429 11.742660 5.445937 11 6 0 1.472656 12.146565 4.203352 12 6 0 -0.084011 10.391195 5.137819 13 6 0 -0.045980 9.171810 4.181474 14 6 0 -1.332771 8.309954 4.365742 15 6 0 -1.311410 7.083330 3.443618 16 6 0 -1.465103 7.858784 5.797298 17 6 0 -2.199608 7.238962 8.029548 18 6 0 -0.877875 7.008981 7.767436 19 6 0 2.942145 4.712972 11.324367 20 6 0 0.107302 6.425522 8.696028 21 6 0 -0.145438 6.370953 10.072924 22 6 0 0.778562 5.807275 10.938455 23 6 0 1.978492 5.295992 10.429907 24 6 0 2.247365 5.353048 9.058159 25 6 0 1.313797 5.915730 8.200553 26 6 0 0.059108 9.664820 2.743163 27 6 0 1.172126 9.352634 1.963612 28 6 0 1.262307 9.843158 0.669988 29 6 0 0.283908 10.643886 0.103398 30 6 0 -0.831418 10.961436 0.872225 31 6 0 -0.921453 10.470116 2.163694 32 1 0 4.082247 11.791620 5.899292 33 1 0 0.787940 12.533674 3.461057 34 1 0 0.974129 7.975588 5.301908 35 1 0 -2.196780 8.933427 4.121586 36 1 0 -2.757479 7.025871 8.929260 37 1 0 -1.062457 6.786771 10.476374 38 1 0 0.581762 5.768154 12.003754 39 1 0 3.179418 4.955698 8.672443 40 1 0 1.511389 5.957298 7.135693 41 1 0 1.961981 8.734593 2.370382 42 1 0 0.397084 11.006379 -0.911132 43 1 0 -1.630154 11.583897 0.486514 44 1 0 -0.929499 11.039763 4.902480 45 1 0 -0.171528 10.050617 6.171088 46 1 0 -0.423090 6.481853 3.647606 47 1 0 -2.199158 6.469449 3.609839 48 1 0 -1.294486 7.392103 2.396009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.835454 0.000000 3 F 8.714772 5.416111 0.000000 4 O 4.663867 4.226298 4.799573 0.000000 5 N 5.467686 3.841849 5.508822 2.826784 0.000000 6 N 5.997245 5.144527 6.081719 3.061528 1.348122 7 N 7.654444 5.260846 5.412989 4.439358 2.188789 8 N 2.555423 5.212742 7.458771 2.798888 4.376794 9 N 9.343927 12.635870 13.278885 9.055917 10.164238 10 C 7.270905 5.792466 5.982746 4.016705 2.082219 11 C 6.598027 3.956638 5.078656 3.764964 1.345236 12 C 4.085599 2.988794 5.802443 2.416563 1.449562 13 C 4.027566 2.863680 4.882792 1.405229 2.479435 14 C 2.842268 2.977945 5.882894 2.440409 3.839576 15 C 3.714908 3.828862 5.624487 2.928835 5.027406 16 C 1.734374 4.175142 7.185094 2.958357 4.272573 17 C 1.717065 6.257903 9.557886 5.018145 5.947874 18 C 2.539549 6.283389 8.832857 4.119483 5.354168 19 C 8.188792 11.523171 12.376153 8.027744 9.171132 20 C 3.984498 7.574626 9.556175 4.801247 6.061519 21 C 4.696654 8.644540 10.902617 6.120528 7.053833 22 C 6.071615 9.875692 11.716940 7.008650 7.961381 23 C 6.755379 10.154493 11.318354 6.807735 7.998476 24 C 6.293325 9.268619 10.030027 5.654957 7.140168 25 C 4.977430 7.947620 9.075681 4.517428 6.118839 26 C 5.244897 2.369544 3.620318 2.355344 2.963764 27 C 6.419861 3.621237 2.346319 2.649761 3.587584 28 C 7.578043 4.072439 1.343681 4.035482 4.586144 29 C 7.804932 3.615526 2.349324 4.946292 5.056812 30 C 6.873214 2.344345 3.607471 4.794585 4.632952 31 C 5.554157 1.353635 4.062674 3.678841 3.622024 32 H 8.074961 6.866571 6.607121 4.738924 3.123510 33 H 6.747681 3.338159 4.884048 4.252556 2.134427 34 H 4.170041 4.768628 5.748961 0.974439 3.202109 35 H 2.835450 2.248670 6.203025 3.358065 4.121844 36 H 2.453058 7.162582 10.635979 6.082364 6.876445 37 H 4.417629 8.636386 11.408866 6.616931 7.304030 38 H 6.771202 10.730393 12.759476 8.029818 8.811617 39 H 7.120507 9.726220 9.893347 5.843534 7.466994 40 H 4.918410 7.344451 8.077174 3.666625 5.617729 41 H 6.584010 4.511830 2.586124 2.262138 3.716649 42 H 8.837157 4.506100 2.588739 5.989185 6.019231 43 H 7.296483 2.556379 4.508484 5.760715 5.363338 44 H 4.112578 2.295152 6.135038 3.359318 2.078957 45 H 3.543875 3.835525 6.740950 2.708107 2.047942 46 H 4.200522 4.669180 5.540970 2.581617 5.134414 47 H 3.467168 4.400522 6.594562 3.918533 5.940743 48 H 4.611206 3.524417 4.883821 3.309889 5.220298 6 7 8 9 10 6 N 0.000000 7 N 2.258822 0.000000 8 N 4.470354 6.433563 0.000000 9 N 9.203390 11.315306 7.628752 0.000000 10 C 1.319583 1.359434 5.758465 10.006907 0.000000 11 C 2.201604 1.320523 5.654464 11.356269 2.088855 12 C 2.435390 3.602298 3.343677 9.996983 3.474880 13 C 3.281675 4.364074 2.968001 10.013495 4.256831 14 C 4.613950 5.856986 2.478171 10.049906 5.711505 15 C 5.708655 6.853849 3.170039 10.359775 6.723140 16 C 4.746254 6.427451 1.301566 8.885770 6.005855 17 C 6.103627 8.081802 2.307991 7.753185 7.420912 18 C 5.298496 7.399044 1.381210 6.860129 6.606050 19 C 8.278909 10.443312 6.488499 1.157858 9.165050 20 C 5.680952 7.907017 2.466486 5.386016 6.914177 21 C 6.600814 8.845601 3.731161 4.831277 7.798262 22 C 7.318634 9.572302 4.876671 3.508750 8.414090 23 C 7.223698 9.444879 5.082764 2.596119 8.225736 24 C 6.392537 8.570408 4.251350 3.508277 7.389616 25 C 5.564604 7.758595 2.870108 4.831980 6.688814 26 C 3.971226 4.260012 4.433326 11.369987 4.569924 27 C 4.314158 4.312313 5.216340 11.583996 4.643800 28 C 5.379203 4.843893 6.565043 12.912893 5.459289 29 C 6.072261 5.305109 7.223336 13.975859 6.139550 30 C 5.834022 5.258737 6.683153 13.806807 6.083115 31 C 4.850922 4.754240 5.347176 12.566192 5.346411 32 H 2.099675 2.152004 6.390330 9.739099 1.080728 33 H 3.229981 2.150582 6.129138 12.286925 3.149970 34 H 3.206580 4.967772 1.979327 8.179748 4.329115 35 H 5.106691 6.102142 3.320621 10.942771 6.142256 36 H 6.983215 8.984413 3.350763 7.706001 8.289762 37 H 6.975706 9.170115 4.067695 5.637750 8.198318 38 H 8.154708 10.391413 5.835868 3.488141 9.222443 39 H 6.640120 8.711846 4.894308 3.487357 7.515260 40 H 5.138737 7.225948 2.522244 5.647616 6.233547 41 H 4.112009 4.390984 4.984995 10.808415 4.450632 42 H 7.009040 6.012306 8.298534 14.986246 6.947900 43 H 6.630998 5.937693 7.430542 14.698701 6.856997 44 H 3.264238 3.970606 4.032962 10.898877 4.128662 45 H 2.521431 4.196223 2.727659 9.128997 3.756015 46 H 5.582066 6.869453 2.976551 9.625800 6.583265 47 H 6.622727 7.854548 3.469610 10.540590 7.699664 48 H 6.032015 6.834078 4.174760 11.319003 6.896540 11 12 13 14 15 11 C 0.000000 12 C 2.525423 0.000000 13 C 3.340045 1.550143 0.000000 14 C 4.755667 2.546973 1.559674 0.000000 15 C 5.827913 3.913924 2.550979 1.534723 0.000000 16 C 5.436557 2.958958 2.519689 1.506791 2.482894 17 C 7.225639 4.772255 4.814737 3.914321 4.673742 18 C 6.680004 4.357118 4.269543 3.670284 4.346133 19 C 10.398392 8.925985 8.934822 8.923881 9.263775 20 C 7.401261 5.331418 5.286473 4.937234 5.480262 21 C 8.392127 6.365640 6.524099 6.143404 6.768653 22 C 9.275234 7.443368 7.593204 7.343139 7.884724 23 C 9.271257 7.630282 7.626491 7.538072 7.926302 24 C 8.385773 6.796124 6.604879 6.601474 6.868903 25 C 7.404468 5.600356 5.348275 5.238550 5.557286 26 C 3.207698 2.506488 1.524087 2.530959 3.005503 27 C 3.593439 3.568204 2.536807 3.623799 3.675338 28 C 4.223102 4.698344 3.806949 4.769041 4.683343 29 C 4.525570 5.054168 4.348165 5.121373 5.136114 30 C 4.220153 4.367961 3.843280 4.414337 4.677838 31 C 3.564049 3.090786 2.554112 3.111992 3.641510 32 H 3.132437 4.460800 5.182331 6.617869 7.569007 33 H 1.081523 2.856930 3.537875 4.812035 5.840705 34 H 4.341935 2.642298 1.930529 2.511971 3.077833 35 H 4.878083 2.760726 2.164799 1.093088 2.160181 36 H 8.151672 5.731306 5.873564 4.950188 5.673331 37 H 8.631628 6.515320 6.807893 6.303411 7.043407 38 H 10.115536 8.304024 8.553770 8.274383 8.865084 39 H 8.636804 7.258661 6.953243 7.082271 7.213527 40 H 6.848879 5.118227 4.635288 4.614853 4.782004 41 H 3.903943 3.819571 2.739182 3.875200 3.820156 42 H 5.349283 6.099157 5.431076 6.173208 6.105171 43 H 4.874311 5.044575 4.688337 5.084835 5.394550 44 H 2.735715 1.091273 2.188540 2.811152 4.234088 45 H 3.311846 1.091465 2.178675 2.763632 4.188462 46 H 5.999306 4.197460 2.768230 2.164531 1.092015 47 H 6.787055 4.710484 3.502242 2.170132 1.092051 48 H 5.790377 4.239967 2.813185 2.173422 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430353 0.000000 18 C 2.224510 1.366957 0.000000 19 C 7.737471 6.608637 5.702278 0.000000 20 C 3.595739 2.535294 1.474207 4.228158 0.000000 21 C 4.715520 3.024639 2.501763 3.721314 1.400963 22 C 5.972789 4.402382 3.774022 2.455100 2.421011 23 C 6.315640 5.195515 4.264026 1.438262 2.789897 24 C 5.540248 4.938652 3.764998 2.455222 2.420993 25 C 4.156125 3.758218 2.487211 3.722413 1.400362 26 C 3.861700 6.239587 5.759751 10.318419 6.777314 27 C 4.887096 7.254776 6.586317 10.596375 7.418036 28 C 6.137249 8.539896 7.936417 11.943888 8.799523 29 C 6.575434 8.976926 8.561527 12.967348 9.573875 30 C 5.855284 8.182666 7.947829 12.748739 9.092173 31 C 4.507514 6.817791 6.586598 11.488691 7.751675 32 H 6.800786 8.045271 7.139076 8.991025 7.239954 33 H 5.691118 7.604639 7.200144 11.297594 8.073272 34 H 2.491768 4.249146 3.231575 7.126553 3.830685 35 H 2.120901 4.259506 4.328420 9.803104 5.702974 36 H 3.489007 1.079866 2.209758 6.600889 2.936288 37 H 4.817166 2.735791 2.724298 4.588743 2.160664 38 H 6.861522 5.068886 4.649364 2.673271 3.405626 39 H 6.185947 5.878821 4.636447 2.673558 3.405706 40 H 3.777096 4.026554 2.685837 4.597869 2.150660 41 H 4.925008 7.182054 6.338037 9.864482 6.984658 42 H 7.640558 10.043505 9.639619 13.992560 10.647336 43 H 6.489078 8.723537 8.631778 13.622576 9.850062 44 H 3.347566 5.083092 4.945487 9.811144 6.062771 45 H 2.572388 3.933495 3.506965 8.046222 4.426555 46 H 2.757337 4.788595 4.178240 8.566586 5.076520 47 H 2.693338 4.486199 4.395736 9.435685 5.584892 48 H 3.437393 5.707842 5.401164 10.239256 6.526066 21 22 23 24 25 21 C 0.000000 22 C 1.385876 0.000000 23 C 2.407085 1.399951 0.000000 24 C 2.791305 2.428830 1.399014 0.000000 25 C 2.417099 2.791836 2.407471 1.386957 0.000000 26 C 8.038457 9.086313 9.047471 7.953554 6.738919 27 C 8.739984 9.657756 9.422564 8.214951 7.122626 28 C 10.121915 11.043721 10.791000 9.565190 8.493336 29 C 10.855125 11.875855 11.751952 10.584700 9.432923 30 C 10.305142 11.423064 11.460459 10.389535 9.152348 31 C 8.942105 10.081099 10.174061 9.152018 7.885584 32 H 8.042149 8.492342 8.194232 7.402732 6.891023 33 H 9.086645 10.057635 10.117625 9.220568 8.156993 34 H 5.156634 6.042390 5.872423 4.754815 3.572188 35 H 6.796521 8.068159 8.393971 7.545813 6.169977 36 H 2.925686 4.245636 5.260593 5.278581 4.282373 37 H 1.084712 2.135950 3.387027 3.875799 3.403625 38 H 2.149486 1.084031 2.156567 3.409263 3.875821 39 H 3.875430 3.409414 2.155621 1.084152 2.150554 40 H 3.397574 3.875634 3.392249 2.145380 1.083834 41 H 8.328095 9.131350 8.762431 7.499511 6.508227 42 H 11.934445 12.945613 12.795645 11.609068 10.477493 43 H 11.012648 12.182542 12.305736 11.284136 10.015056 44 H 7.010423 8.168806 8.485268 7.726634 6.493487 45 H 5.363295 6.452628 6.735472 6.021078 4.839649 46 H 6.432270 7.419939 7.292014 6.138373 4.905772 47 H 6.782251 7.938130 8.083508 7.120542 5.807075 48 H 7.829309 8.932110 8.924662 7.815799 6.532653 26 27 28 29 30 26 C 0.000000 27 C 1.394263 0.000000 28 C 2.403653 1.386439 0.000000 29 C 2.824440 2.432419 1.385444 0.000000 30 C 2.444311 2.791694 2.382253 1.391360 0.000000 31 C 1.394914 2.381569 2.719016 2.393305 1.384700 32 H 5.538057 5.468732 6.252534 7.024034 7.078468 33 H 3.045799 3.536800 3.905632 3.885771 3.434574 34 H 3.199679 3.616584 5.002555 5.883938 5.638916 35 H 2.742994 4.022699 4.970556 5.022481 4.066372 36 H 7.291434 8.329218 9.607881 10.011788 9.171379 37 H 8.327283 9.167559 10.531441 11.148483 10.474774 38 H 10.060602 10.677147 12.063294 12.863901 12.364392 39 H 8.189538 8.268657 9.570887 10.684943 10.630103 40 H 5.928673 6.196275 7.547669 8.539555 8.352316 41 H 2.150631 1.082269 2.147044 3.405957 3.873807 42 H 3.907413 3.405836 2.145142 1.083273 2.166010 43 H 3.410121 3.874677 3.380852 2.166571 1.083609 44 H 2.744169 3.987502 4.914251 4.965909 4.032209 45 H 3.457268 4.471625 5.688675 6.113611 5.416917 46 H 3.343922 3.690790 4.796369 5.512148 5.285465 47 H 4.007653 4.731635 5.657418 5.990548 5.435364 48 H 2.667953 3.180380 3.940052 4.280360 3.908514 31 32 33 34 35 31 C 0.000000 32 H 6.382639 0.000000 33 H 2.977154 4.165104 0.000000 34 H 4.434443 4.957757 4.919304 0.000000 35 H 2.796643 7.124302 4.722989 3.516430 0.000000 36 H 7.810678 8.869888 8.532710 5.290042 5.202585 37 H 9.093270 8.512707 9.255569 5.686481 6.802805 38 H 11.008854 9.262828 10.899195 7.066926 8.936880 39 H 9.465187 7.432045 9.502812 5.034237 8.089261 40 H 7.141780 6.494406 7.568029 2.779373 5.629627 41 H 3.371788 5.127782 4.123222 3.185245 4.516807 42 H 3.388314 7.783245 4.647734 6.936897 6.029387 43 H 2.134408 7.872282 3.949324 6.556691 4.534292 44 H 2.797411 5.164931 2.694265 3.629395 2.579234 45 H 4.098484 4.604299 3.798740 2.524628 3.090342 46 H 4.284461 7.318591 6.174621 2.630624 3.062817 47 H 4.441756 8.545358 6.761636 3.898885 2.516561 48 H 3.109226 7.780617 5.648591 3.732469 2.483431 36 37 38 39 40 36 H 0.000000 37 H 2.307343 0.000000 38 H 4.710084 2.464533 0.000000 39 H 6.292719 4.959889 4.301806 0.000000 40 H 4.752048 4.298006 4.959636 2.479340 0.000000 41 H 8.259051 8.868391 10.173820 7.448368 5.533950 42 H 11.073799 12.231543 13.937983 11.670349 9.564847 43 H 9.660560 11.096486 13.090540 11.579052 9.259562 44 H 5.972253 7.012412 8.972283 8.252980 6.064374 45 H 4.841874 5.475576 7.275089 6.591192 4.529672 46 H 5.800103 6.865409 8.446555 6.368375 4.022949 47 H 5.377506 6.967216 8.870352 7.539927 5.144133 48 H 6.705061 8.106329 9.923018 8.083658 5.691767 41 42 43 44 45 41 H 0.000000 42 H 4.286985 0.000000 43 H 4.956906 2.529157 0.000000 44 H 4.481739 5.963138 4.504193 0.000000 45 H 4.552927 7.169005 6.065716 1.778285 0.000000 46 H 3.520611 6.475038 6.122120 4.754546 4.378050 47 H 4.897163 6.911105 6.019676 4.916373 4.847271 48 H 3.522430 5.182816 4.618439 4.440837 4.751836 46 47 48 46 H 0.000000 47 H 1.776513 0.000000 48 H 1.776058 1.772880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356990 0.0723386 0.0650544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7997484407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.002236 0.001052 -0.001178 Rot= 1.000000 -0.000036 -0.000038 0.000049 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2936 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3205 433. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88221857 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 -0.000031353 -0.000075428 -0.000017059 2 9 0.000042553 -0.000031027 -0.000022955 3 9 0.000064037 -0.000019706 -0.000029062 4 8 0.000029340 -0.000057100 0.000078972 5 7 0.000135670 0.000099243 -0.000058642 6 7 -0.000042535 -0.000043954 0.000098835 7 7 0.000044129 0.000101708 -0.000069178 8 7 0.000076311 -0.000069587 -0.000043922 9 7 0.000015452 -0.000069494 0.000097917 10 6 -0.000118512 -0.000075668 -0.000018273 11 6 0.000015542 -0.000021476 -0.000022086 12 6 -0.000075699 -0.000028615 0.000035035 13 6 0.000019747 0.000071821 -0.000061437 14 6 -0.000128956 -0.000060093 -0.000020387 15 6 0.000055185 0.000006806 -0.000008776 16 6 -0.000014421 0.000129762 0.000027018 17 6 0.000008360 0.000097311 0.000005427 18 6 -0.000018102 -0.000033327 -0.000034815 19 6 0.000014326 0.000119624 -0.000172255 20 6 -0.000022541 -0.000007260 -0.000006397 21 6 -0.000039756 0.000028147 0.000036765 22 6 -0.000001464 -0.000014317 0.000063207 23 6 -0.000057342 -0.000023906 0.000043485 24 6 0.000087841 -0.000042175 -0.000014891 25 6 0.000032570 -0.000001218 -0.000017843 26 6 -0.000024242 0.000039309 0.000048697 27 6 0.000001904 0.000028048 -0.000033288 28 6 -0.000021880 0.000005615 0.000045871 29 6 -0.000053316 0.000001102 0.000027695 30 6 -0.000002964 0.000017372 -0.000039378 31 6 -0.000002766 0.000005318 0.000043598 32 1 -0.000012475 -0.000001455 -0.000001725 33 1 -0.000020248 -0.000000886 0.000026400 34 1 0.000031935 -0.000008281 0.000001412 35 1 -0.000004201 -0.000061233 0.000011114 36 1 -0.000001104 0.000006260 0.000004552 37 1 0.000012468 -0.000017011 -0.000001789 38 1 -0.000015958 0.000004516 -0.000010049 39 1 -0.000006205 0.000003802 -0.000011741 40 1 0.000000853 -0.000001851 0.000011433 41 1 0.000007828 -0.000014381 -0.000009305 42 1 -0.000002349 0.000007303 -0.000009522 43 1 0.000011745 0.000000235 -0.000004737 44 1 0.000023010 -0.000018173 0.000048502 45 1 -0.000000490 0.000010905 -0.000017898 46 1 -0.000014645 -0.000019004 -0.000005789 47 1 0.000006962 0.000021502 -0.000000567 48 1 -0.000004242 0.000010917 0.000007830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172255 RMS 0.000046157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117646 RMS 0.000029061 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= -3.15D-06 DEPred=-3.65D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 3.5676D-01 3.4163D-02 Trust test= 8.65D-01 RLast= 1.14D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00287 0.00314 0.00760 0.00947 Eigenvalues --- 0.01083 0.01105 0.01256 0.01501 0.01591 Eigenvalues --- 0.01725 0.01736 0.01794 0.01911 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 0.02245 0.02254 0.02265 Eigenvalues --- 0.02268 0.02368 0.02457 0.02523 0.02551 Eigenvalues --- 0.02934 0.03782 0.04473 0.04719 0.04993 Eigenvalues --- 0.05446 0.05529 0.05618 0.05662 0.05859 Eigenvalues --- 0.07021 0.07884 0.08399 0.09437 0.12687 Eigenvalues --- 0.15631 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16047 0.16073 0.16385 0.17494 Eigenvalues --- 0.18606 0.19222 0.20556 0.22032 0.22220 Eigenvalues --- 0.22543 0.23003 0.23393 0.23535 0.23706 Eigenvalues --- 0.24023 0.24474 0.24628 0.24858 0.24994 Eigenvalues --- 0.25001 0.25012 0.25181 0.25620 0.26043 Eigenvalues --- 0.26346 0.28305 0.29032 0.29378 0.30389 Eigenvalues --- 0.30808 0.33056 0.34188 0.34511 0.34541 Eigenvalues --- 0.34603 0.34641 0.34772 0.35012 0.35360 Eigenvalues --- 0.35418 0.35493 0.35517 0.35545 0.35567 Eigenvalues --- 0.35602 0.35749 0.35807 0.36053 0.36713 Eigenvalues --- 0.38487 0.38884 0.39864 0.41928 0.42545 Eigenvalues --- 0.43062 0.43297 0.45448 0.45792 0.46455 Eigenvalues --- 0.46730 0.46857 0.47005 0.47090 0.47357 Eigenvalues --- 0.47859 0.48161 0.48306 0.50267 0.52667 Eigenvalues --- 0.52868 0.53835 0.54173 0.56388 0.60004 Eigenvalues --- 0.64484 0.65892 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.39676656D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26287 0.09159 0.09237 -0.35152 -0.18057 RFO-DIIS coefs: 0.04094 0.02173 0.03128 -0.00868 Iteration 1 RMS(Cart)= 0.00470614 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27749 0.00000 -0.00006 -0.00004 -0.00010 3.27740 R2 3.24478 -0.00002 -0.00002 -0.00002 -0.00003 3.24475 R3 2.55800 -0.00005 0.00008 -0.00007 0.00001 2.55800 R4 2.53919 0.00007 -0.00020 0.00013 -0.00007 2.53912 R5 2.65550 0.00010 -0.00036 0.00030 -0.00006 2.65543 R6 1.84142 0.00000 -0.00006 0.00004 -0.00002 1.84140 R7 2.54758 -0.00006 0.00022 -0.00036 -0.00014 2.54745 R8 2.54213 0.00000 -0.00006 0.00017 0.00012 2.54224 R9 2.73928 0.00004 -0.00003 0.00006 0.00003 2.73930 R10 2.49365 -0.00002 0.00006 -0.00006 -0.00001 2.49364 R11 2.56896 0.00007 -0.00005 0.00014 0.00009 2.56905 R12 2.49543 -0.00001 0.00023 -0.00031 -0.00008 2.49535 R13 2.45960 0.00005 0.00004 0.00005 0.00009 2.45969 R14 2.61011 0.00001 0.00004 -0.00005 -0.00001 2.61010 R15 2.18803 0.00010 -0.00000 0.00005 0.00005 2.18809 R16 2.04228 -0.00001 0.00011 -0.00012 -0.00002 2.04226 R17 2.04378 -0.00001 0.00002 -0.00003 -0.00001 2.04377 R18 2.92935 0.00002 0.00022 -0.00006 0.00016 2.92951 R19 2.06221 -0.00004 -0.00003 -0.00005 -0.00008 2.06212 R20 2.06257 -0.00002 0.00002 -0.00003 -0.00001 2.06256 R21 2.94736 0.00008 0.00019 0.00013 0.00032 2.94768 R22 2.88011 -0.00000 0.00029 -0.00015 0.00014 2.88025 R23 2.90021 -0.00002 0.00000 -0.00002 -0.00002 2.90019 R24 2.84742 -0.00005 0.00020 -0.00031 -0.00011 2.84731 R25 2.06564 -0.00003 -0.00006 -0.00006 -0.00012 2.06552 R26 2.06361 -0.00000 0.00002 -0.00001 0.00001 2.06362 R27 2.06368 -0.00002 -0.00008 -0.00000 -0.00008 2.06360 R28 2.06414 -0.00001 0.00006 -0.00005 0.00001 2.06416 R29 2.58317 0.00002 -0.00000 0.00006 0.00006 2.58323 R30 2.04065 0.00000 0.00005 -0.00002 0.00002 2.04067 R31 2.78585 0.00003 -0.00007 0.00010 0.00004 2.78588 R32 2.71792 -0.00005 -0.00010 -0.00004 -0.00014 2.71778 R33 2.64744 0.00005 0.00013 0.00002 0.00015 2.64758 R34 2.64630 0.00005 0.00017 -0.00001 0.00016 2.64646 R35 2.61893 0.00002 -0.00015 0.00010 -0.00006 2.61887 R36 2.04981 -0.00002 0.00001 -0.00004 -0.00003 2.04978 R37 2.64552 0.00004 0.00021 -0.00004 0.00017 2.64570 R38 2.04852 -0.00001 0.00005 -0.00003 0.00001 2.04853 R39 2.64375 0.00002 0.00010 -0.00001 0.00008 2.64384 R40 2.62097 0.00001 -0.00014 0.00009 -0.00005 2.62092 R41 2.04875 -0.00000 0.00007 -0.00004 0.00003 2.04878 R42 2.04815 -0.00001 0.00000 -0.00003 -0.00003 2.04812 R43 2.63477 0.00003 0.00000 0.00001 0.00001 2.63479 R44 2.63601 -0.00002 0.00002 -0.00003 -0.00001 2.63600 R45 2.61999 -0.00001 0.00015 -0.00008 0.00007 2.62005 R46 2.04519 0.00001 -0.00003 0.00005 0.00002 2.04521 R47 2.61811 0.00003 0.00004 0.00003 0.00007 2.61818 R48 2.62929 -0.00003 -0.00001 -0.00004 -0.00004 2.62925 R49 2.04709 0.00001 0.00002 0.00001 0.00003 2.04712 R50 2.61670 0.00003 -0.00006 0.00005 -0.00001 2.61669 R51 2.04773 -0.00001 0.00001 -0.00002 -0.00001 2.04772 A1 1.56244 -0.00002 0.00027 -0.00026 0.00001 1.56245 A2 1.86828 0.00006 -0.00055 0.00081 0.00026 1.86854 A3 1.91383 0.00008 -0.00061 0.00075 0.00014 1.91397 A4 2.11170 -0.00009 0.00074 -0.00076 -0.00002 2.11168 A5 2.25561 0.00001 -0.00004 -0.00002 -0.00006 2.25555 A6 1.79093 -0.00009 0.00119 -0.00135 -0.00016 1.79077 A7 1.78736 -0.00009 0.00095 -0.00105 -0.00010 1.78726 A8 1.95469 -0.00005 0.00001 -0.00017 -0.00016 1.95453 A9 2.00610 0.00010 -0.00134 0.00149 0.00016 2.00626 A10 2.12431 -0.00005 0.00065 -0.00080 -0.00014 2.12417 A11 2.15275 -0.00004 0.00068 -0.00070 -0.00001 2.15274 A12 1.92652 0.00000 -0.00019 0.00015 -0.00003 1.92649 A13 2.14333 -0.00002 -0.00012 0.00002 -0.00010 2.14323 A14 2.21330 0.00002 0.00032 -0.00018 0.00014 2.21344 A15 1.94517 -0.00009 -0.00006 -0.00016 -0.00022 1.94495 A16 1.90239 0.00002 0.00013 0.00003 0.00016 1.90255 A17 1.85971 0.00003 0.00036 -0.00019 0.00017 1.85988 A18 1.93208 0.00004 -0.00012 0.00037 0.00025 1.93233 A19 1.91830 0.00003 -0.00006 -0.00009 -0.00015 1.91815 A20 1.90444 -0.00003 -0.00023 0.00002 -0.00021 1.90423 A21 1.91306 -0.00001 0.00010 -0.00031 -0.00021 1.91285 A22 1.93182 -0.00002 0.00020 -0.00015 0.00005 1.93187 A23 1.86696 0.00003 0.00005 0.00013 0.00018 1.86714 A24 1.91936 0.00003 0.00003 0.00006 0.00009 1.91945 A25 1.90652 -0.00004 -0.00003 0.00003 0.00000 1.90652 A26 1.92531 0.00001 -0.00035 0.00024 -0.00011 1.92520 A27 1.93819 0.00001 -0.00029 0.00015 -0.00014 1.93804 A28 1.92854 -0.00008 0.00041 -0.00095 -0.00053 1.92801 A29 1.88658 0.00004 -0.00028 0.00052 0.00024 1.88682 A30 1.91001 0.00006 0.00019 0.00016 0.00036 1.91037 A31 1.90993 -0.00003 -0.00012 0.00011 -0.00001 1.90991 A32 1.88975 0.00000 0.00008 0.00002 0.00010 1.88986 A33 1.91698 0.00004 -0.00027 0.00035 0.00008 1.91706 A34 1.92465 -0.00003 0.00007 -0.00018 -0.00010 1.92455 A35 1.92894 -0.00002 0.00015 -0.00016 -0.00001 1.92893 A36 1.89994 -0.00001 0.00000 -0.00004 -0.00004 1.89990 A37 1.89891 0.00000 -0.00005 0.00008 0.00004 1.89894 A38 1.89387 0.00001 0.00009 -0.00006 0.00003 1.89391 A39 1.98767 0.00004 -0.00020 0.00030 0.00011 1.98778 A40 2.13615 0.00001 0.00054 -0.00000 0.00054 2.13669 A41 2.15914 -0.00005 -0.00035 -0.00029 -0.00063 2.15850 A42 1.92596 0.00002 -0.00029 0.00024 -0.00005 1.92591 A43 2.10968 -0.00001 0.00011 -0.00014 -0.00003 2.10965 A44 2.24731 -0.00001 0.00016 -0.00011 0.00006 2.24737 A45 1.99392 0.00001 0.00021 -0.00010 0.00010 1.99402 A46 2.08488 0.00000 -0.00011 0.00005 -0.00006 2.08482 A47 2.20430 -0.00001 -0.00010 0.00005 -0.00004 2.20426 A48 2.11055 0.00000 -0.00008 0.00007 -0.00001 2.11054 A49 2.09090 -0.00001 -0.00006 -0.00002 -0.00008 2.09082 A50 2.08173 0.00001 0.00014 -0.00006 0.00009 2.08181 A51 2.10525 -0.00001 -0.00009 0.00002 -0.00006 2.10519 A52 2.09802 0.00001 0.00011 -0.00002 0.00009 2.09812 A53 2.07977 -0.00000 -0.00002 -0.00001 -0.00003 2.07974 A54 2.08649 -0.00002 -0.00004 -0.00003 -0.00007 2.08642 A55 2.10294 -0.00001 -0.00004 -0.00002 -0.00006 2.10288 A56 2.09371 0.00003 0.00008 0.00005 0.00013 2.09384 A57 2.09026 0.00001 -0.00006 0.00001 -0.00005 2.09021 A58 2.09156 -0.00005 -0.00004 -0.00007 -0.00011 2.09145 A59 2.10135 0.00005 0.00010 0.00006 0.00016 2.10152 A60 2.08687 -0.00004 -0.00005 -0.00007 -0.00011 2.08676 A61 2.09338 0.00003 0.00008 0.00006 0.00014 2.09352 A62 2.10293 0.00000 -0.00004 0.00001 -0.00003 2.10291 A63 2.10462 0.00001 -0.00007 0.00007 -0.00000 2.10462 A64 2.08373 -0.00000 0.00014 -0.00010 0.00004 2.08377 A65 2.09481 -0.00001 -0.00007 0.00003 -0.00004 2.09477 A66 2.10628 0.00003 0.00014 -0.00007 0.00007 2.10635 A67 2.12977 -0.00001 -0.00006 0.00006 0.00001 2.12977 A68 2.04672 -0.00002 -0.00007 0.00001 -0.00007 2.04665 A69 2.08793 0.00001 0.00007 0.00000 0.00007 2.08800 A70 2.09477 0.00001 -0.00017 0.00008 -0.00008 2.09468 A71 2.10048 -0.00002 0.00010 -0.00009 0.00001 2.10049 A72 2.06812 -0.00001 0.00009 -0.00006 0.00003 2.06815 A73 2.07368 0.00002 0.00003 0.00006 0.00009 2.07376 A74 2.14139 -0.00001 -0.00012 0.00000 -0.00012 2.14127 A75 2.06238 0.00001 0.00007 0.00002 0.00009 2.06247 A76 2.09743 -0.00000 -0.00011 0.00003 -0.00008 2.09735 A77 2.12337 -0.00001 0.00004 -0.00005 -0.00001 2.12337 A78 2.07889 -0.00001 -0.00002 -0.00003 -0.00006 2.07883 A79 2.12385 -0.00001 0.00006 -0.00004 0.00002 2.12387 A80 2.08045 0.00002 -0.00004 0.00007 0.00004 2.08049 A81 2.07869 -0.00003 -0.00006 0.00000 -0.00006 2.07863 A82 2.05535 0.00001 -0.00001 -0.00000 -0.00002 2.05534 A83 2.14907 0.00002 0.00008 0.00000 0.00008 2.14915 A84 3.14275 -0.00012 0.00065 -0.00225 -0.00160 3.14115 A85 3.14086 0.00008 0.00039 0.00291 0.00330 3.14416 D1 -0.00116 0.00005 0.00110 -0.00018 0.00092 -0.00024 D2 3.11823 0.00004 0.00136 0.00035 0.00171 3.11994 D3 0.00826 -0.00005 -0.00092 -0.00009 -0.00102 0.00724 D4 -3.11210 -0.00002 -0.00024 0.00005 -0.00019 -3.11228 D5 1.23074 0.00001 0.00287 -0.00009 0.00278 1.23352 D6 -0.88936 -0.00000 0.00264 0.00014 0.00277 -0.88658 D7 -2.98740 -0.00002 0.00292 -0.00015 0.00277 -2.98463 D8 0.00642 -0.00001 -0.00053 0.00024 -0.00029 0.00613 D9 3.08546 -0.00002 0.00085 -0.00024 0.00061 3.08607 D10 -0.00761 0.00001 0.00045 -0.00022 0.00023 -0.00738 D11 -3.14111 0.00001 -0.00017 0.00024 0.00007 -3.14104 D12 -3.07996 0.00001 -0.00112 0.00035 -0.00077 -3.08073 D13 0.06972 0.00002 -0.00173 0.00080 -0.00093 0.06880 D14 -1.57227 -0.00000 -0.00109 0.00047 -0.00062 -1.57289 D15 2.57332 -0.00001 -0.00099 0.00008 -0.00090 2.57242 D16 0.52040 -0.00001 -0.00098 0.00015 -0.00083 0.51957 D17 1.49325 -0.00001 0.00057 -0.00009 0.00048 1.49373 D18 -0.64435 -0.00001 0.00068 -0.00048 0.00020 -0.64415 D19 -2.69728 -0.00001 0.00069 -0.00041 0.00028 -2.69700 D20 -0.00338 0.00002 0.00047 -0.00020 0.00027 -0.00311 D21 3.13159 0.00000 -0.00003 0.00018 0.00015 3.13174 D22 -0.00097 -0.00001 -0.00022 0.00008 -0.00014 -0.00111 D23 -3.13583 0.00000 0.00028 -0.00030 -0.00002 -3.13585 D24 0.00509 0.00000 -0.00014 0.00008 -0.00006 0.00503 D25 3.13819 -0.00000 0.00050 -0.00040 0.00010 3.13829 D26 -0.00629 -0.00003 -0.00095 0.00040 -0.00055 -0.00683 D27 -3.12534 -0.00002 -0.00123 -0.00014 -0.00137 -3.12671 D28 0.01304 -0.00001 0.00022 -0.00048 -0.00027 0.01277 D29 3.14135 0.00000 0.00027 -0.00028 -0.00001 3.14134 D30 0.94446 0.00002 0.00214 -0.00012 0.00202 0.94648 D31 3.07203 0.00001 0.00247 -0.00047 0.00200 3.07403 D32 -1.09586 0.00001 0.00204 -0.00012 0.00192 -1.09394 D33 3.06490 0.00001 0.00217 0.00007 0.00224 3.06714 D34 -1.09072 -0.00001 0.00251 -0.00028 0.00223 -1.08849 D35 1.02457 0.00000 0.00207 0.00008 0.00215 1.02672 D36 -1.11323 0.00002 0.00177 0.00027 0.00204 -1.11118 D37 1.01434 0.00001 0.00211 -0.00008 0.00203 1.01637 D38 3.12963 0.00001 0.00167 0.00028 0.00195 3.13158 D39 -1.01103 -0.00003 0.00080 0.00013 0.00093 -1.01010 D40 1.11191 0.00000 0.00113 -0.00021 0.00092 1.11284 D41 -3.10628 -0.00002 0.00130 -0.00042 0.00088 -3.10540 D42 -3.12740 -0.00002 0.00052 0.00058 0.00110 -3.12630 D43 -1.00446 0.00001 0.00085 0.00024 0.00109 -1.00337 D44 1.06053 -0.00001 0.00102 0.00003 0.00105 1.06159 D45 1.05179 0.00000 0.00076 0.00035 0.00111 1.05290 D46 -3.10845 0.00003 0.00110 0.00001 0.00111 -3.10735 D47 -1.04346 0.00001 0.00127 -0.00020 0.00107 -1.04240 D48 -0.02187 0.00001 0.00123 0.00001 0.00124 -0.02063 D49 -3.13150 0.00001 0.00070 0.00017 0.00087 -3.13062 D50 2.04744 -0.00001 0.00136 -0.00027 0.00109 2.04853 D51 -1.06219 -0.00001 0.00083 -0.00011 0.00072 -1.06146 D52 -2.12407 0.00001 0.00115 -0.00002 0.00113 -2.12294 D53 1.04949 0.00001 0.00063 0.00014 0.00076 1.05025 D54 1.01045 -0.00002 -0.00042 0.00058 0.00016 1.01061 D55 3.10433 -0.00002 -0.00055 0.00065 0.00010 3.10443 D56 -1.08486 -0.00004 -0.00029 0.00036 0.00007 -1.08480 D57 -1.12329 0.00003 -0.00088 0.00157 0.00068 -1.12260 D58 0.97060 0.00004 -0.00101 0.00163 0.00062 0.97122 D59 3.06459 0.00002 -0.00075 0.00134 0.00059 3.06518 D60 3.09177 0.00001 -0.00103 0.00138 0.00035 3.09212 D61 -1.09753 0.00001 -0.00115 0.00144 0.00029 -1.09724 D62 0.99646 -0.00000 -0.00089 0.00115 0.00026 0.99672 D63 2.36408 -0.00001 -0.00536 -0.00057 -0.00593 2.35815 D64 -0.80192 -0.00002 -0.00507 0.00002 -0.00505 -0.80697 D65 -1.77961 -0.00001 -0.00532 -0.00090 -0.00622 -1.78583 D66 1.33758 -0.00002 -0.00503 -0.00031 -0.00534 1.33224 D67 0.30103 -0.00001 -0.00531 -0.00067 -0.00597 0.29505 D68 -2.86497 -0.00002 -0.00502 -0.00007 -0.00509 -2.87006 D69 -0.01366 0.00005 0.00061 0.00034 0.00095 -0.01272 D70 -3.14091 0.00003 0.00055 0.00012 0.00067 -3.14024 D71 3.10455 0.00001 -0.00015 0.00018 0.00003 3.10458 D72 -0.02269 -0.00001 -0.00021 -0.00004 -0.00025 -0.02294 D73 2.85697 -0.00000 0.00081 0.00019 0.00099 2.85796 D74 -0.28590 -0.00000 0.00075 0.00029 0.00105 -0.28486 D75 -0.29965 0.00001 0.00087 0.00041 0.00129 -0.29836 D76 2.84066 0.00001 0.00082 0.00052 0.00134 2.84200 D77 3.12869 0.00000 -0.00012 0.00014 0.00001 3.12870 D78 -0.03167 0.00001 -0.00001 0.00020 0.00019 -0.03148 D79 -0.01163 -0.00000 -0.00007 0.00003 -0.00004 -0.01167 D80 3.11119 0.00000 0.00004 0.00010 0.00014 3.11133 D81 -3.13213 -0.00000 0.00005 -0.00012 -0.00007 -3.13219 D82 0.00161 -0.00000 -0.00001 -0.00006 -0.00007 0.00154 D83 0.00821 -0.00000 -0.00000 -0.00001 -0.00002 0.00819 D84 -3.14124 -0.00000 -0.00006 0.00004 -0.00002 -3.14126 D85 0.00698 0.00000 0.00006 0.00004 0.00010 0.00708 D86 3.13922 0.00000 0.00014 -0.00004 0.00010 3.13932 D87 -3.11604 -0.00000 -0.00005 -0.00003 -0.00008 -3.11611 D88 0.01620 -0.00000 0.00003 -0.00010 -0.00008 0.01613 D89 3.13892 -0.00001 0.00012 -0.00025 -0.00013 3.13879 D90 0.00116 -0.00000 0.00001 -0.00012 -0.00011 0.00105 D91 0.00663 -0.00000 0.00004 -0.00017 -0.00013 0.00650 D92 -3.13113 -0.00000 -0.00006 -0.00005 -0.00011 -3.13124 D93 3.14091 0.00001 -0.00019 0.00026 0.00008 3.14098 D94 0.00283 0.00000 -0.00008 0.00014 0.00006 0.00289 D95 -0.00452 0.00000 -0.00008 0.00014 0.00006 -0.00447 D96 3.14058 0.00000 0.00002 0.00001 0.00004 3.14062 D97 -0.00022 -0.00000 0.00007 -0.00007 0.00001 -0.00022 D98 -3.13391 -0.00000 0.00014 -0.00013 0.00001 -3.13390 D99 3.13783 0.00000 -0.00003 0.00006 0.00003 3.13786 D100 0.00414 0.00000 0.00003 -0.00000 0.00003 0.00417 D101 -3.11074 -0.00000 -0.00032 0.00008 -0.00024 -3.11098 D102 0.02569 0.00000 -0.00034 0.00028 -0.00006 0.02563 D103 0.00037 -0.00000 0.00019 -0.00007 0.00011 0.00048 D104 3.13680 0.00001 0.00017 0.00012 0.00029 3.13709 D105 -0.01973 -0.00000 0.00046 -0.00020 0.00026 -0.01947 D106 3.10915 0.00000 0.00015 0.00001 0.00015 3.10930 D107 -3.13040 -0.00001 -0.00005 -0.00004 -0.00010 -3.13050 D108 -0.00152 0.00000 -0.00037 0.00016 -0.00020 -0.00172 D109 3.14039 0.00000 -0.00013 0.00015 0.00002 3.14041 D110 0.00106 -0.00000 0.00016 -0.00014 0.00002 0.00107 D111 0.00397 -0.00001 -0.00011 -0.00005 -0.00015 0.00382 D112 -3.13536 -0.00001 0.00018 -0.00034 -0.00016 -3.13552 D113 -3.14067 0.00000 -0.00005 -0.00003 -0.00007 -3.14075 D114 0.00033 -0.00000 0.00015 -0.00019 -0.00005 0.00028 D115 -0.00135 0.00000 -0.00034 0.00027 -0.00007 -0.00142 D116 3.13965 0.00000 -0.00015 0.00011 -0.00004 3.13961 D117 0.00021 -0.00000 0.00016 -0.00018 -0.00002 0.00020 D118 3.14062 -0.00000 0.00020 -0.00019 0.00001 3.14063 D119 -3.14078 -0.00000 -0.00004 -0.00001 -0.00004 -3.14083 D120 -0.00037 0.00000 -0.00000 -0.00002 -0.00002 -0.00039 D121 3.13028 0.00001 -0.00012 0.00017 0.00005 3.13033 D122 0.00123 0.00000 0.00019 -0.00004 0.00016 0.00139 D123 -0.01016 0.00001 -0.00015 0.00018 0.00003 -0.01014 D124 -3.13920 -0.00000 0.00016 -0.00003 0.00013 -3.13907 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.022708 0.000006 NO RMS Displacement 0.004708 0.000004 NO Predicted change in Energy=-1.135394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966160 7.937499 6.661311 2 9 0 -2.010820 10.806317 2.891673 3 9 0 2.346875 9.528450 -0.059896 4 8 0 1.106145 8.408454 4.439652 5 7 0 1.137177 11.167097 5.058671 6 7 0 2.184671 10.896229 5.862802 7 7 0 2.706337 12.551446 4.416746 8 7 0 -0.483173 7.357619 6.490701 9 7 0 3.713945 4.232998 12.042349 10 6 0 3.098505 11.750550 5.442883 11 6 0 1.466869 12.150134 4.201486 12 6 0 -0.084905 10.391549 5.138133 13 6 0 -0.045113 9.171889 4.182071 14 6 0 -1.331261 8.308637 4.365729 15 6 0 -1.307118 7.081076 3.444937 16 6 0 -1.464151 7.859315 5.797751 17 6 0 -2.197219 7.246939 8.032482 18 6 0 -0.876944 7.010794 7.768351 19 6 0 2.940057 4.706115 11.322657 20 6 0 0.107462 6.425024 8.696337 21 6 0 -0.143652 6.372964 10.073706 22 6 0 0.779580 5.807133 10.938604 23 6 0 1.977144 5.291233 10.428893 24 6 0 2.244432 5.345699 9.056685 25 6 0 1.311593 5.910527 8.199740 26 6 0 0.060222 9.664657 2.743617 27 6 0 1.173341 9.352377 1.964238 28 6 0 1.263617 9.842437 0.670406 29 6 0 0.285077 10.642850 0.103525 30 6 0 -0.830378 10.960466 0.872099 31 6 0 -0.920444 10.469486 2.163690 32 1 0 4.078535 11.802015 5.895482 33 1 0 0.780508 12.535173 3.459641 34 1 0 0.974644 7.975091 5.302447 35 1 0 -2.195808 8.930600 4.119911 36 1 0 -2.754400 7.037887 8.933583 37 1 0 -1.058729 6.792242 10.477941 38 1 0 0.584023 5.769875 12.004205 39 1 0 3.174604 4.944756 8.670106 40 1 0 1.507859 5.950149 7.134576 41 1 0 1.963153 8.734451 2.371293 42 1 0 0.398310 11.005030 -0.911128 43 1 0 -1.629171 11.582673 0.486108 44 1 0 -0.932086 11.038194 4.903793 45 1 0 -0.170618 10.050939 6.171534 46 1 0 -0.418405 6.480804 3.650780 47 1 0 -2.194351 6.466387 3.610637 48 1 0 -1.289138 7.388783 2.397023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832490 0.000000 3 F 8.714017 5.416107 0.000000 4 O 4.662749 4.226281 4.799972 0.000000 5 N 5.462246 3.838740 5.508926 2.827412 0.000000 6 N 5.993560 5.141773 6.080747 3.062286 1.348050 7 N 7.648778 5.255749 5.413690 4.441342 2.188780 8 N 2.555502 5.213466 7.458687 2.799463 4.380453 9 N 9.343591 12.637893 13.280627 9.057376 10.173162 10 C 7.266642 5.788390 5.981911 4.018156 2.082030 11 C 6.591568 3.951680 5.080061 3.766565 1.345298 12 C 4.079713 2.987936 5.803275 2.416431 1.449577 13 C 4.025277 2.863649 4.882933 1.405196 2.479333 14 C 2.842593 2.978766 5.882414 2.440569 3.839811 15 C 3.718997 3.831282 5.623625 2.928349 5.027354 16 C 1.734323 4.174800 7.184843 2.958447 4.272536 17 C 1.717047 6.255544 9.557231 5.016947 5.943853 18 C 2.539516 6.282807 8.832500 4.119021 5.354802 19 C 8.188613 11.524111 12.376158 8.027846 9.177809 20 C 3.984477 7.574759 9.556037 4.801118 6.064666 21 C 4.696675 8.644220 10.901822 6.119460 7.055126 22 C 6.071595 9.875793 11.716298 7.007846 7.964339 23 C 6.755268 10.155279 11.318366 6.807843 8.004412 24 C 6.293291 9.270000 10.030851 5.656250 7.148343 25 C 4.977403 7.948759 9.076495 4.518862 6.126031 26 C 5.243128 2.369499 3.620362 2.355532 2.962538 27 C 6.418710 3.621182 2.346338 2.650128 3.587483 28 C 7.576988 4.072472 1.343643 4.035878 4.585584 29 C 7.803462 3.615471 2.349384 4.946581 5.055134 30 C 6.871308 2.344330 3.607523 4.794822 4.630482 31 C 5.551982 1.353637 4.062666 3.678983 3.619583 32 H 8.071475 6.862545 6.605624 4.740337 3.123294 33 H 6.739941 3.332122 4.886822 4.253970 2.134418 34 H 4.168676 4.768718 5.748971 0.974429 3.205425 35 H 2.835208 2.249690 6.201950 3.358237 4.122132 36 H 2.453031 7.159515 10.635251 6.080927 6.870930 37 H 4.417757 8.635435 11.407497 6.615116 7.302728 38 H 6.771182 10.730201 12.758412 8.028523 8.813423 39 H 7.120446 9.728145 9.894864 5.845723 7.477373 40 H 4.918372 7.346135 8.078899 3.669776 5.627018 41 H 6.583123 4.511750 2.586186 2.262487 3.717796 42 H 8.835792 4.506072 2.588781 5.989497 6.017532 43 H 7.294379 2.556389 4.508536 5.760913 5.360384 44 H 4.103734 2.294790 6.137518 3.359366 2.079051 45 H 3.538582 3.835939 6.741031 2.706898 2.048072 46 H 4.204321 4.671413 5.541123 2.581164 5.134524 47 H 3.473683 4.402907 6.593313 3.918184 5.940754 48 H 4.614937 3.527753 4.882133 3.308994 5.219869 6 7 8 9 10 6 N 0.000000 7 N 2.258972 0.000000 8 N 4.475870 6.438176 0.000000 9 N 9.215429 11.329681 7.628883 0.000000 10 C 1.319580 1.359480 5.764043 10.022241 0.000000 11 C 2.201701 1.320481 5.657860 11.367037 2.088773 12 C 2.435328 3.602303 3.345563 10.001360 3.474746 13 C 3.281789 4.364282 2.968711 10.015345 4.256933 14 C 4.615044 5.857152 2.477740 10.049649 5.712255 15 C 5.709120 6.853991 3.167340 10.355584 6.723489 16 C 4.747734 6.427771 1.301613 8.885824 6.007119 17 C 6.101294 8.078132 2.308093 7.752725 7.418439 18 C 5.301057 7.400810 1.381207 6.859991 6.608880 19 C 8.288434 10.454446 6.488203 1.157886 9.177195 20 C 5.686422 7.912149 2.466457 5.385861 6.920443 21 C 6.603994 8.848575 3.731320 4.830742 7.802214 22 C 7.323725 9.577723 4.876720 3.508084 8.420486 23 C 7.232444 9.454540 5.082565 2.596070 8.236537 24 C 6.404128 8.582842 4.251109 3.508812 7.403454 25 C 5.575013 7.769051 2.869856 4.832292 6.700686 26 C 3.969806 4.258502 4.433773 11.371852 4.568167 27 C 4.313359 4.312646 5.216510 11.585812 4.643110 28 C 5.377712 4.843060 6.565168 12.914759 5.457495 29 C 6.069754 5.301803 7.223501 13.977799 6.136051 30 C 5.831103 5.253961 6.683543 13.808845 6.078851 31 C 4.848430 4.750196 5.347705 12.568184 5.342863 32 H 2.099580 2.152030 6.396572 9.757403 1.080719 33 H 3.230014 2.150613 6.131173 12.296098 3.149920 34 H 3.211107 4.972550 1.979508 8.181278 4.334121 35 H 5.107832 6.101611 3.320848 10.943384 6.142648 36 H 6.979320 8.978908 3.350876 7.705278 8.285570 37 H 6.975806 9.169637 4.068046 5.636978 8.198733 38 H 8.158334 10.395358 5.835972 3.487099 9.227245 39 H 6.654394 8.727662 4.893981 3.488483 7.532569 40 H 5.151620 7.238789 2.521855 5.648156 6.247930 41 H 4.112540 4.393819 4.984948 10.810073 4.452027 42 H 7.006357 6.008713 8.298656 14.988209 6.944085 43 H 6.627626 5.931700 7.430985 14.700793 6.851914 44 H 3.264050 3.970551 4.033167 10.902076 4.128406 45 H 2.521352 4.196271 2.730116 9.132619 3.755899 46 H 5.582564 6.870474 2.972903 9.620155 6.584111 47 H 6.623562 7.854585 3.466582 10.535168 7.700249 48 H 6.031679 6.833461 4.172379 11.314687 6.895919 11 12 13 14 15 11 C 0.000000 12 C 2.525457 0.000000 13 C 3.340122 1.550229 0.000000 14 C 4.755377 2.547260 1.559843 0.000000 15 C 5.827754 3.914071 2.550984 1.534714 0.000000 16 C 5.435998 2.957976 2.519313 1.506731 2.483154 17 C 7.221038 4.767357 4.812759 3.914353 4.676041 18 C 6.680479 4.356016 4.268920 3.669964 4.345331 19 C 10.406477 8.928767 8.935454 8.923069 9.259450 20 C 7.404631 5.332086 5.286505 4.936809 5.478015 21 C 8.393595 6.364932 6.523423 6.143147 6.767249 22 C 9.278728 7.443767 7.592920 7.342742 7.882404 23 C 9.278228 7.632654 7.627044 7.537389 7.922472 24 C 8.395112 6.800108 6.606331 6.600731 6.864165 25 C 7.412344 5.603856 5.349653 5.237867 5.553016 26 C 3.206499 2.506620 1.524161 2.531060 3.006054 27 C 3.594285 3.568848 2.536926 3.623477 3.674773 28 C 4.223187 4.699002 3.807125 4.768789 4.683141 29 C 4.523474 5.054435 4.348251 5.121277 5.136765 30 C 4.216334 4.367888 3.843380 4.414582 4.679364 31 C 3.560400 3.090552 2.554178 3.112397 3.643136 32 H 3.132349 4.460631 5.182453 6.618892 7.569524 33 H 1.081517 2.856816 3.537688 4.810838 5.839998 34 H 4.345732 2.643656 1.930666 2.511154 3.075068 35 H 4.877217 2.761712 2.165079 1.093025 2.160116 36 H 8.145361 5.725267 5.871205 4.950294 5.676418 37 H 8.630153 6.512825 6.806476 6.303401 7.043314 38 H 10.117784 8.303631 8.553087 8.274053 8.863224 39 H 8.648838 7.264075 6.955407 7.081397 7.207780 40 H 6.858900 5.123350 4.637738 4.614063 4.776665 41 H 3.906763 3.820461 2.739234 3.874566 3.818512 42 H 5.347140 6.099460 5.431179 6.173100 6.105833 43 H 4.869446 5.044291 4.688418 5.085226 5.396551 44 H 2.735805 1.091229 2.188766 2.810575 4.234111 45 H 3.311959 1.091458 2.178634 2.764714 4.188801 46 H 5.999904 4.197305 2.768313 2.164586 1.092021 47 H 6.786650 4.710616 3.502213 2.170017 1.092008 48 H 5.789829 4.240338 2.813087 2.173410 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430311 0.000000 18 C 2.224425 1.366988 0.000000 19 C 7.737203 6.608528 5.702117 0.000000 20 C 3.595686 2.535311 1.474225 4.227978 0.000000 21 C 4.715586 3.024495 2.501841 3.721227 1.401041 22 C 5.972784 4.402264 3.774040 2.455076 2.421011 23 C 6.315460 5.195467 4.263941 1.438186 2.789793 24 C 5.540082 4.938823 3.765015 2.455115 2.421040 25 C 4.155969 3.758422 2.487243 3.722246 1.400445 26 C 3.861439 6.238068 5.759273 10.318939 6.777339 27 C 4.886863 7.253767 6.585925 10.596652 7.417995 28 C 6.137032 8.538979 7.936059 11.944149 8.799487 29 C 6.575110 8.975654 8.561056 12.967754 9.573819 30 C 5.854986 8.181053 7.947350 12.749402 9.092221 31 C 4.507218 6.815987 6.586097 11.489412 7.751757 32 H 6.802632 8.043667 7.142843 9.005673 7.247499 33 H 5.689367 7.598891 7.199367 11.304194 8.075264 34 H 2.491276 4.247825 3.230934 7.126849 3.830562 35 H 2.120877 4.259451 4.328530 9.803210 5.703212 36 H 3.488972 1.079877 2.209827 6.600884 2.936347 37 H 4.817384 2.735541 2.724461 4.588655 2.160778 38 H 6.861549 5.068690 4.649383 2.673386 3.405631 39 H 6.185720 5.879039 4.636456 2.673572 3.405767 40 H 3.776885 4.026848 2.685875 4.597699 2.150748 41 H 4.924723 7.181257 6.337617 9.864519 6.984499 42 H 7.640245 10.042319 9.639167 13.992937 10.647273 43 H 6.488773 8.721756 8.631280 13.623351 9.850132 44 H 3.344776 5.075714 4.942538 9.812773 6.061797 45 H 2.572190 3.928442 3.505881 8.048447 4.427100 46 H 2.757420 4.790663 4.176786 8.560752 5.073194 47 H 2.693865 4.490210 4.395285 9.430586 5.582509 48 H 3.437584 5.709915 5.400365 10.234732 6.523854 21 22 23 24 25 21 C 0.000000 22 C 1.385847 0.000000 23 C 2.407089 1.400042 0.000000 24 C 2.791514 2.429060 1.399058 0.000000 25 C 2.417299 2.791971 2.407407 1.386930 0.000000 26 C 8.037849 9.086021 9.047922 7.954810 6.740081 27 C 8.739271 9.657280 9.422812 8.216052 7.123688 28 C 10.121250 11.043272 10.791230 9.566207 8.494297 29 C 10.854503 11.875505 11.752281 10.585743 9.433838 30 C 10.304676 11.422930 11.461008 10.390742 9.153374 31 C 8.941658 10.081009 10.174670 9.153306 7.886697 32 H 8.047299 8.500282 8.207189 7.418973 6.904723 33 H 9.086954 10.059891 10.123096 9.228137 8.163119 34 H 5.155804 6.041884 5.872695 4.756088 3.573551 35 H 6.797096 8.068677 8.394151 7.545792 6.169903 36 H 2.925407 4.245454 5.260633 5.278918 4.282728 37 H 1.084696 2.135891 3.387028 3.875994 3.403828 38 H 2.149431 1.084037 2.156732 3.409510 3.875964 39 H 3.875655 3.409681 2.155758 1.084168 2.150528 40 H 3.397757 3.875755 3.392186 2.145322 1.083820 41 H 8.327210 9.130655 8.762469 7.500482 6.509214 42 H 11.933832 12.945256 12.795947 11.610060 10.478357 43 H 11.012260 12.182513 12.306368 11.285364 10.016060 44 H 7.008138 8.167787 8.486336 7.729248 6.495408 45 H 5.362385 6.452730 6.737417 6.024604 4.842890 46 H 6.429705 7.416292 7.286738 6.132127 4.900117 47 H 6.781251 7.935867 8.079046 7.114646 5.801766 48 H 7.827866 8.929715 8.920720 7.810980 6.528443 26 27 28 29 30 26 C 0.000000 27 C 1.394268 0.000000 28 C 2.403741 1.386473 0.000000 29 C 2.824448 2.432403 1.385481 0.000000 30 C 2.444355 2.791703 2.382328 1.391339 0.000000 31 C 1.394909 2.381523 2.719046 2.393243 1.384695 32 H 5.536189 5.467683 6.250210 7.020024 7.073897 33 H 3.044891 3.538466 3.906924 3.884566 3.430748 34 H 3.199751 3.616633 5.002628 5.883980 5.639021 35 H 2.742753 4.021938 4.969724 5.021747 4.066084 36 H 7.289560 8.328012 9.606771 10.010199 9.169297 37 H 8.326019 9.166219 10.530182 11.147264 10.473703 38 H 10.059930 10.676262 12.062446 12.863182 12.363922 39 H 8.191466 8.270480 9.572583 10.686625 10.631913 40 H 5.930745 6.198343 7.549506 8.541212 8.353996 41 H 2.150594 1.082280 2.147091 3.405980 3.873828 42 H 3.907437 3.405828 2.145141 1.083290 2.166000 43 H 3.410159 3.874682 3.380919 2.166560 1.083606 44 H 2.745476 3.989460 4.916555 4.967933 4.033726 45 H 3.457328 4.471640 5.688841 6.113816 5.417245 46 H 3.344989 3.691072 4.797124 5.513668 5.287548 47 H 4.007961 4.730847 5.656873 5.990846 5.436612 48 H 2.668427 3.179120 3.939312 4.281032 3.910598 31 32 33 34 35 31 C 0.000000 32 H 6.379004 0.000000 33 H 2.973178 4.165072 0.000000 34 H 4.434542 4.962980 4.922191 0.000000 35 H 2.796699 7.124959 4.720948 3.516127 0.000000 36 H 7.808374 8.866564 8.525242 5.288598 5.202482 37 H 9.092196 8.514002 9.253139 5.685023 6.803681 38 H 11.008429 9.269025 10.900341 7.066055 8.937546 39 H 9.467075 7.452357 9.512890 5.036257 8.089039 40 H 7.143582 6.510611 7.576062 2.782338 5.629248 41 H 3.371732 5.128810 4.126577 3.185191 4.515872 42 H 3.388277 7.778764 4.646615 6.936945 6.028603 43 H 2.134423 7.866851 3.944072 6.556800 4.534214 44 H 2.798523 5.164610 2.694346 3.630034 2.579421 45 H 4.098809 4.604104 3.798739 2.525092 3.092848 46 H 4.286382 7.319593 6.174894 2.627067 3.062801 47 H 4.443118 8.546259 6.760380 3.896273 2.516289 48 H 3.111449 7.779958 5.647824 3.729605 2.483464 36 37 38 39 40 36 H 0.000000 37 H 2.306661 0.000000 38 H 4.709739 2.464416 0.000000 39 H 6.293148 4.960099 4.302111 0.000000 40 H 4.752520 4.298208 4.959765 2.479256 0.000000 41 H 8.258164 8.866888 10.172694 7.450131 5.536108 42 H 11.072313 12.230349 13.937258 11.671965 9.566413 43 H 9.658211 11.095511 13.090203 11.580847 9.261123 44 H 5.963429 7.008229 8.970486 8.257118 6.067777 45 H 4.835630 5.472932 7.274410 6.595945 4.534447 46 H 5.803035 6.864193 8.443340 6.361037 4.016083 47 H 5.382752 6.968192 8.868849 7.532548 5.137218 48 H 6.707960 8.106182 9.921066 8.077737 5.686586 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956923 2.529154 0.000000 44 H 4.483659 5.965263 4.505367 0.000000 45 H 4.552797 7.169245 6.066107 1.778109 0.000000 46 H 3.519635 6.476623 6.124555 4.754337 4.377382 47 H 4.895399 6.911405 6.021502 4.915993 4.847959 48 H 3.519785 5.183492 4.621248 4.441799 4.752378 46 47 48 46 H 0.000000 47 H 1.776458 0.000000 48 H 1.776094 1.772874 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357976 0.0722866 0.0650645 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7989266907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.005284 0.001956 -0.001605 Rot= 1.000000 -0.000052 -0.000042 0.000132 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2727 2711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1106 588. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88221936 A.U. after 8 cycles NFock= 8 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 -0.000003805 0.000009136 -0.000012487 2 9 0.000031289 -0.000035166 -0.000020757 3 9 0.000074683 -0.000020701 -0.000041955 4 8 0.000029222 -0.000059189 0.000035920 5 7 0.000012092 0.000142204 -0.000041000 6 7 0.000007312 -0.000013140 0.000034371 7 7 0.000072865 0.000052622 -0.000028583 8 7 0.000012919 -0.000023828 -0.000002216 9 7 0.000068072 0.000054325 0.000023896 10 6 -0.000044573 -0.000038645 0.000015714 11 6 -0.000023691 -0.000083123 0.000010225 12 6 -0.000054064 -0.000106429 -0.000013131 13 6 -0.000054235 0.000144630 -0.000071729 14 6 -0.000067313 -0.000070554 -0.000035334 15 6 0.000066487 0.000018224 0.000010180 16 6 0.000005766 0.000040017 -0.000003524 17 6 0.000002377 0.000011585 -0.000032776 18 6 0.000014609 -0.000009055 0.000009609 19 6 -0.000099000 -0.000116647 -0.000018398 20 6 0.000011506 -0.000008547 0.000006884 21 6 -0.000016932 0.000004368 -0.000046156 22 6 0.000070188 -0.000030514 0.000033395 23 6 -0.000005742 0.000079814 -0.000011453 24 6 0.000052384 -0.000022556 0.000037779 25 6 -0.000047748 0.000019052 0.000001560 26 6 -0.000025653 -0.000004078 0.000045837 27 6 0.000015019 0.000015534 -0.000037526 28 6 -0.000080501 0.000021106 0.000099115 29 6 -0.000006222 -0.000009572 -0.000005962 30 6 0.000003382 0.000006721 -0.000029280 31 6 -0.000022258 0.000002146 0.000075073 32 1 -0.000002418 0.000008333 -0.000004164 33 1 -0.000015479 0.000010513 0.000021917 34 1 0.000029731 0.000001700 0.000017132 35 1 -0.000012360 -0.000015974 0.000000335 36 1 0.000005660 0.000001510 -0.000005587 37 1 0.000003368 -0.000011069 -0.000006743 38 1 0.000003374 0.000001916 -0.000013292 39 1 -0.000013379 0.000010070 0.000006132 40 1 -0.000011093 0.000004730 0.000002861 41 1 0.000011572 -0.000005989 -0.000011440 42 1 -0.000005826 0.000006052 -0.000000564 43 1 0.000009549 -0.000000416 -0.000004796 44 1 0.000012968 0.000006994 0.000011602 45 1 0.000021064 0.000009010 -0.000005169 46 1 -0.000020280 -0.000013170 -0.000010926 47 1 -0.000015094 0.000003749 0.000001143 48 1 0.000000207 0.000012299 0.000014269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144630 RMS 0.000038473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139601 RMS 0.000020324 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= -7.89D-07 DEPred=-1.14D-06 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 3.5676D-01 5.2212D-02 Trust test= 6.95D-01 RLast= 1.74D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00290 0.00310 0.00765 0.00984 Eigenvalues --- 0.01078 0.01107 0.01255 0.01563 0.01621 Eigenvalues --- 0.01738 0.01794 0.01865 0.02095 0.02101 Eigenvalues --- 0.02134 0.02154 0.02159 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 0.02546 0.02607 Eigenvalues --- 0.03056 0.04378 0.04556 0.04864 0.05183 Eigenvalues --- 0.05469 0.05607 0.05663 0.05807 0.05865 Eigenvalues --- 0.07026 0.07915 0.08187 0.09447 0.12688 Eigenvalues --- 0.15644 0.15937 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16025 0.16105 0.16446 0.17307 Eigenvalues --- 0.18632 0.19194 0.20597 0.22029 0.22187 Eigenvalues --- 0.22511 0.22927 0.23408 0.23562 0.23824 Eigenvalues --- 0.24173 0.24511 0.24650 0.24833 0.24985 Eigenvalues --- 0.25004 0.25006 0.25205 0.25405 0.25934 Eigenvalues --- 0.26535 0.28448 0.29032 0.29568 0.30602 Eigenvalues --- 0.31030 0.33015 0.34224 0.34494 0.34545 Eigenvalues --- 0.34615 0.34694 0.34734 0.35038 0.35362 Eigenvalues --- 0.35401 0.35493 0.35529 0.35547 0.35597 Eigenvalues --- 0.35621 0.35749 0.35795 0.36060 0.36818 Eigenvalues --- 0.38059 0.39413 0.39831 0.41912 0.42548 Eigenvalues --- 0.43162 0.43298 0.45123 0.45790 0.46619 Eigenvalues --- 0.46723 0.46911 0.46986 0.47212 0.47470 Eigenvalues --- 0.47785 0.48122 0.49891 0.50835 0.52702 Eigenvalues --- 0.52985 0.53810 0.54208 0.56703 0.60075 Eigenvalues --- 0.64489 0.66156 1.29556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.33011947D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82516 0.62140 -0.08008 -0.18481 -0.19956 RFO-DIIS coefs: -0.10917 0.05973 0.03021 0.03120 0.00593 Iteration 1 RMS(Cart)= 0.00226216 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27740 -0.00002 0.00010 -0.00013 -0.00003 3.27736 R2 3.24475 -0.00000 -0.00008 0.00005 -0.00002 3.24473 R3 2.55800 -0.00005 -0.00000 -0.00003 -0.00003 2.55797 R4 2.53912 0.00009 -0.00008 0.00010 0.00002 2.53914 R5 2.65543 0.00009 -0.00020 0.00023 0.00004 2.65547 R6 1.84140 0.00001 -0.00009 0.00008 -0.00002 1.84139 R7 2.54745 0.00001 0.00022 -0.00025 -0.00003 2.54742 R8 2.54224 -0.00004 -0.00007 0.00008 0.00001 2.54226 R9 2.73930 0.00006 0.00015 -0.00008 0.00007 2.73938 R10 2.49364 -0.00001 0.00002 -0.00004 -0.00001 2.49363 R11 2.56905 0.00002 0.00002 0.00003 0.00006 2.56910 R12 2.49535 0.00005 0.00026 -0.00024 0.00001 2.49536 R13 2.45969 0.00003 0.00003 0.00002 0.00005 2.45974 R14 2.61010 0.00000 0.00010 -0.00008 0.00001 2.61011 R15 2.18809 0.00004 0.00004 -0.00000 0.00003 2.18812 R16 2.04226 -0.00000 0.00009 -0.00010 -0.00000 2.04226 R17 2.04377 -0.00000 0.00001 -0.00002 -0.00001 2.04377 R18 2.92951 -0.00002 0.00035 -0.00029 0.00006 2.92957 R19 2.06212 -0.00001 -0.00009 0.00004 -0.00005 2.06208 R20 2.06256 -0.00001 -0.00005 0.00003 -0.00002 2.06253 R21 2.94768 0.00003 0.00021 -0.00001 0.00020 2.94787 R22 2.88025 -0.00007 0.00025 -0.00028 -0.00003 2.88022 R23 2.90019 -0.00003 -0.00001 -0.00004 -0.00005 2.90014 R24 2.84731 -0.00003 0.00023 -0.00028 -0.00005 2.84725 R25 2.06552 0.00000 -0.00010 0.00005 -0.00005 2.06547 R26 2.06362 -0.00001 0.00001 -0.00002 -0.00001 2.06361 R27 2.06360 0.00001 -0.00010 0.00008 -0.00002 2.06357 R28 2.06416 -0.00001 0.00007 -0.00008 -0.00000 2.06416 R29 2.58323 0.00001 -0.00001 0.00003 0.00002 2.58325 R30 2.04067 -0.00001 0.00006 -0.00006 0.00000 2.04068 R31 2.78588 0.00002 -0.00005 0.00008 0.00003 2.78592 R32 2.71778 0.00001 -0.00016 0.00010 -0.00006 2.71772 R33 2.64758 -0.00002 0.00020 -0.00014 0.00005 2.64764 R34 2.64646 -0.00004 0.00025 -0.00021 0.00005 2.64651 R35 2.61887 0.00005 -0.00014 0.00015 0.00001 2.61888 R36 2.04978 -0.00001 -0.00001 -0.00001 -0.00002 2.04976 R37 2.64570 -0.00005 0.00026 -0.00022 0.00004 2.64574 R38 2.04853 -0.00001 0.00004 -0.00005 -0.00001 2.04853 R39 2.64384 -0.00002 0.00015 -0.00012 0.00003 2.64386 R40 2.62092 0.00005 -0.00015 0.00015 0.00001 2.62093 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 2.63479 0.00002 0.00004 -0.00002 0.00002 2.63481 R44 2.63600 -0.00004 0.00000 -0.00004 -0.00004 2.63596 R45 2.62005 -0.00004 0.00011 -0.00012 -0.00001 2.62005 R46 2.04521 0.00001 -0.00001 0.00003 0.00002 2.04523 R47 2.61818 0.00000 0.00008 -0.00004 0.00004 2.61822 R48 2.62925 -0.00001 -0.00004 0.00001 -0.00003 2.62922 R49 2.04712 0.00000 0.00003 -0.00001 0.00002 2.04714 R50 2.61669 0.00003 -0.00002 0.00004 0.00002 2.61672 R51 2.04772 -0.00001 0.00000 -0.00001 -0.00001 2.04771 A1 1.56245 -0.00002 0.00023 -0.00024 -0.00001 1.56244 A2 1.86854 0.00004 -0.00070 0.00088 0.00018 1.86872 A3 1.91397 0.00001 -0.00049 0.00052 0.00003 1.91400 A4 2.11168 -0.00005 0.00038 -0.00049 -0.00011 2.11157 A5 2.25555 0.00004 0.00014 -0.00007 0.00008 2.25563 A6 1.79077 -0.00001 0.00098 -0.00101 -0.00003 1.79075 A7 1.78726 -0.00004 0.00075 -0.00080 -0.00005 1.78721 A8 1.95453 -0.00001 -0.00008 0.00001 -0.00007 1.95446 A9 2.00626 0.00002 -0.00109 0.00113 0.00004 2.00630 A10 2.12417 -0.00000 0.00054 -0.00056 -0.00002 2.12415 A11 2.15274 -0.00002 0.00055 -0.00057 -0.00002 2.15272 A12 1.92649 0.00001 -0.00016 0.00016 0.00000 1.92649 A13 2.14323 -0.00002 -0.00016 0.00007 -0.00009 2.14313 A14 2.21344 0.00000 0.00032 -0.00023 0.00009 2.21353 A15 1.94495 -0.00002 -0.00005 -0.00009 -0.00013 1.94482 A16 1.90255 -0.00000 0.00030 -0.00022 0.00009 1.90263 A17 1.85988 -0.00001 0.00019 -0.00021 -0.00002 1.85986 A18 1.93233 0.00002 0.00003 0.00014 0.00017 1.93250 A19 1.91815 0.00001 -0.00013 0.00010 -0.00003 1.91812 A20 1.90423 -0.00000 -0.00035 0.00027 -0.00008 1.90415 A21 1.91285 -0.00002 0.00013 -0.00022 -0.00010 1.91275 A22 1.93187 -0.00001 -0.00002 0.00002 0.00000 1.93187 A23 1.86714 0.00002 0.00002 0.00006 0.00008 1.86722 A24 1.91945 0.00003 0.00006 0.00004 0.00010 1.91955 A25 1.90652 -0.00000 0.00005 -0.00007 -0.00002 1.90650 A26 1.92520 -0.00002 -0.00024 0.00018 -0.00006 1.92514 A27 1.93804 0.00001 -0.00029 0.00024 -0.00005 1.93800 A28 1.92801 -0.00004 0.00023 -0.00048 -0.00025 1.92775 A29 1.88682 0.00001 -0.00008 0.00018 0.00010 1.88692 A30 1.91037 0.00003 0.00036 -0.00012 0.00024 1.91062 A31 1.90991 -0.00001 -0.00022 0.00017 -0.00005 1.90986 A32 1.88986 0.00001 -0.00001 0.00002 0.00001 1.88986 A33 1.91706 0.00004 -0.00013 0.00028 0.00015 1.91721 A34 1.92455 -0.00002 -0.00003 -0.00007 -0.00010 1.92444 A35 1.92893 -0.00003 0.00009 -0.00017 -0.00008 1.92885 A36 1.89990 -0.00001 0.00002 -0.00003 -0.00001 1.89989 A37 1.89894 0.00000 0.00003 0.00001 0.00005 1.89899 A38 1.89391 0.00001 0.00002 -0.00003 -0.00000 1.89390 A39 1.98778 0.00002 -0.00015 0.00020 0.00005 1.98783 A40 2.13669 -0.00002 0.00021 -0.00007 0.00013 2.13683 A41 2.15850 0.00000 -0.00004 -0.00013 -0.00018 2.15832 A42 1.92591 0.00003 -0.00027 0.00028 0.00001 1.92592 A43 2.10965 -0.00001 0.00013 -0.00014 -0.00001 2.10964 A44 2.24737 -0.00002 0.00014 -0.00015 -0.00000 2.24737 A45 1.99402 -0.00002 0.00026 -0.00024 0.00002 1.99405 A46 2.08482 0.00001 -0.00013 0.00012 -0.00001 2.08481 A47 2.20426 0.00001 -0.00014 0.00013 -0.00001 2.20425 A48 2.11054 0.00002 -0.00008 0.00011 0.00003 2.11057 A49 2.09082 -0.00000 -0.00010 0.00005 -0.00005 2.09078 A50 2.08181 -0.00002 0.00018 -0.00016 0.00002 2.08183 A51 2.10519 0.00001 -0.00012 0.00010 -0.00001 2.10517 A52 2.09812 -0.00001 0.00017 -0.00013 0.00003 2.09815 A53 2.07974 -0.00000 -0.00005 0.00003 -0.00002 2.07972 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-0.00008 0.00041 0.00033 -3.12597 D43 -1.00337 0.00001 0.00035 0.00009 0.00043 -1.00293 D44 1.06159 -0.00000 0.00041 -0.00005 0.00036 1.06194 D45 1.05290 -0.00001 -0.00003 0.00036 0.00033 1.05323 D46 -3.10735 0.00001 0.00039 0.00004 0.00043 -3.10691 D47 -1.04240 -0.00000 0.00046 -0.00010 0.00036 -1.04204 D48 -0.02063 -0.00001 0.00008 -0.00026 -0.00018 -0.02081 D49 -3.13062 -0.00001 -0.00055 0.00021 -0.00034 -3.13096 D50 2.04853 -0.00002 0.00027 -0.00053 -0.00026 2.04827 D51 -1.06146 -0.00002 -0.00036 -0.00006 -0.00042 -1.06189 D52 -2.12294 -0.00000 0.00022 -0.00042 -0.00019 -2.12313 D53 1.05025 -0.00000 -0.00041 0.00005 -0.00035 1.04990 D54 1.01061 -0.00001 0.00034 0.00029 0.00063 1.01124 D55 3.10443 0.00000 0.00027 0.00038 0.00065 3.10508 D56 -1.08480 -0.00001 0.00033 0.00020 0.00053 -1.08427 D57 -1.12260 0.00002 -0.00000 0.00082 0.00082 -1.12179 D58 0.97122 0.00002 -0.00008 0.00092 0.00084 0.97206 D59 3.06518 0.00001 -0.00002 0.00073 0.00072 3.06589 D60 3.09212 0.00000 -0.00007 0.00077 0.00070 3.09282 D61 -1.09724 0.00001 -0.00015 0.00086 0.00072 -1.09652 D62 0.99672 -0.00001 -0.00008 0.00068 0.00059 0.99731 D63 2.35815 -0.00002 -0.00307 0.00010 -0.00297 2.35518 D64 -0.80697 -0.00002 -0.00224 -0.00041 -0.00265 -0.80962 D65 -1.78583 -0.00001 -0.00303 0.00000 -0.00303 -1.78887 D66 1.33224 -0.00001 -0.00220 -0.00051 -0.00271 1.32953 D67 0.29505 -0.00001 -0.00310 0.00015 -0.00295 0.29210 D68 -2.87006 -0.00001 -0.00227 -0.00036 -0.00263 -2.87269 D69 -0.01272 0.00000 -0.00027 0.00063 0.00036 -0.01235 D70 -3.14024 0.00000 -0.00000 0.00030 0.00030 -3.13994 D71 3.10458 0.00000 -0.00024 0.00027 0.00002 3.10461 D72 -0.02294 0.00000 0.00002 -0.00006 -0.00004 -0.02298 D73 2.85796 0.00000 0.00049 0.00006 0.00055 2.85851 D74 -0.28486 0.00001 0.00043 0.00014 0.00057 -0.28429 D75 -0.29836 0.00000 0.00021 0.00040 0.00062 -0.29774 D76 2.84200 0.00001 0.00016 0.00048 0.00064 2.84264 D77 3.12870 0.00000 -0.00012 0.00017 0.00006 3.12876 D78 -0.03148 0.00000 0.00007 0.00007 0.00014 -0.03134 D79 -0.01167 0.00000 -0.00006 0.00010 0.00004 -0.01163 D80 3.11133 0.00000 0.00013 -0.00001 0.00012 3.11145 D81 -3.13219 -0.00000 0.00005 -0.00011 -0.00007 -3.13226 D82 0.00154 -0.00000 -0.00003 -0.00003 -0.00005 0.00149 D83 0.00819 -0.00000 -0.00001 -0.00004 -0.00004 0.00815 D84 -3.14126 -0.00000 -0.00008 0.00005 -0.00003 -3.14129 D85 0.00708 -0.00000 0.00006 -0.00008 -0.00002 0.00706 D86 3.13932 -0.00000 0.00016 -0.00013 0.00004 3.13935 D87 -3.11611 -0.00000 -0.00013 0.00002 -0.00010 -3.11621 D88 0.01613 -0.00000 -0.00003 -0.00002 -0.00005 0.01608 D89 3.13879 0.00001 0.00012 -0.00004 0.00008 3.13887 D90 0.00105 0.00000 -0.00000 0.00001 0.00001 0.00106 D91 0.00650 0.00000 0.00002 0.00000 0.00003 0.00652 D92 -3.13124 0.00000 -0.00010 0.00005 -0.00004 -3.13128 D93 3.14098 -0.00001 -0.00019 0.00010 -0.00009 3.14090 D94 0.00289 -0.00000 -0.00005 -0.00000 -0.00006 0.00283 D95 -0.00447 -0.00000 -0.00006 0.00005 -0.00002 -0.00449 D96 3.14062 -0.00000 0.00007 -0.00006 0.00001 3.14063 D97 -0.00022 0.00000 0.00007 -0.00003 0.00004 -0.00018 D98 -3.13390 0.00000 0.00014 -0.00012 0.00002 -3.13388 D99 3.13786 0.00000 -0.00007 0.00007 0.00001 3.13787 D100 0.00417 -0.00000 0.00001 -0.00002 -0.00001 0.00417 D101 -3.11098 0.00000 -0.00018 0.00011 -0.00007 -3.11104 D102 0.02563 0.00000 -0.00018 0.00019 0.00001 0.02564 D103 0.00048 0.00000 0.00043 -0.00034 0.00008 0.00056 D104 3.13709 0.00000 0.00042 -0.00026 0.00016 3.13725 D105 -0.01947 -0.00001 0.00043 -0.00046 -0.00003 -0.01951 D106 3.10930 0.00000 -0.00001 0.00008 0.00007 3.10937 D107 -3.13050 -0.00001 -0.00018 -0.00001 -0.00019 -3.13069 D108 -0.00172 0.00000 -0.00062 0.00053 -0.00009 -0.00181 D109 3.14041 -0.00000 -0.00021 0.00020 -0.00001 3.14040 D110 0.00107 -0.00000 0.00007 -0.00012 -0.00005 0.00102 D111 0.00382 -0.00000 -0.00021 0.00012 -0.00009 0.00373 D112 -3.13552 -0.00000 0.00007 -0.00020 -0.00013 -3.13565 D113 -3.14075 0.00000 -0.00011 0.00008 -0.00003 -3.14077 D114 0.00028 -0.00000 0.00015 -0.00018 -0.00004 0.00025 D115 -0.00142 0.00000 -0.00039 0.00041 0.00002 -0.00140 D116 3.13961 0.00000 -0.00013 0.00014 0.00001 3.13962 D117 0.00020 -0.00000 0.00020 -0.00022 -0.00002 0.00018 D118 3.14063 0.00000 0.00021 -0.00021 -0.00000 3.14063 D119 -3.14083 0.00000 -0.00006 0.00005 -0.00001 -3.14084 D120 -0.00039 0.00000 -0.00005 0.00006 0.00001 -0.00039 D121 3.13033 0.00001 -0.00013 0.00028 0.00016 3.13048 D122 0.00139 -0.00000 0.00031 -0.00025 0.00006 0.00145 D123 -0.01014 0.00001 -0.00013 0.00028 0.00014 -0.00999 D124 -3.13907 -0.00000 0.00030 -0.00026 0.00004 -3.13903 Item Value Threshold Converged? Maximum Force 0.000140 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.011095 0.000006 NO RMS Displacement 0.002263 0.000004 NO Predicted change in Energy=-5.107765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964792 7.941469 6.662636 2 9 0 -2.011420 10.804339 2.891007 3 9 0 2.348198 9.529574 -0.059068 4 8 0 1.106935 8.409488 4.440544 5 7 0 1.136058 11.168717 5.057913 6 7 0 2.183951 10.899084 5.861913 7 7 0 2.703938 12.554008 4.414843 8 7 0 -0.483018 7.356618 6.490677 9 7 0 3.713379 4.229646 12.041175 10 6 0 3.097014 11.753852 5.441250 11 6 0 1.464702 12.151637 4.200179 12 6 0 -0.085343 10.392104 5.138144 13 6 0 -0.044697 9.172196 4.182382 14 6 0 -1.330489 8.308184 4.365843 15 6 0 -1.305078 7.080238 3.445641 16 6 0 -1.463549 7.859780 5.798107 17 6 0 -2.196103 7.250875 8.033916 18 6 0 -0.876543 7.011666 7.768916 19 6 0 2.938488 4.701909 11.321972 20 6 0 0.107357 6.424569 8.696629 21 6 0 -0.143051 6.373548 10.074194 22 6 0 0.779732 5.806522 10.938797 23 6 0 1.976110 5.288346 10.428546 24 6 0 2.242727 5.341720 9.056151 25 6 0 1.310319 5.907758 8.199529 26 6 0 0.060709 9.664675 2.743851 27 6 0 1.174282 9.353104 1.964816 28 6 0 1.264483 9.842870 0.670871 29 6 0 0.285354 10.642274 0.103532 30 6 0 -0.830564 10.959148 0.871711 31 6 0 -0.920513 10.468433 2.163425 32 1 0 4.077143 11.806263 5.893520 33 1 0 0.777709 12.535782 3.458460 34 1 0 0.975390 7.975887 5.303203 35 1 0 -2.195343 8.929387 4.119309 36 1 0 -2.753004 7.043759 8.935639 37 1 0 -1.057193 6.794480 10.478791 38 1 0 0.584705 5.770047 12.004518 39 1 0 3.171963 4.939008 8.669166 40 1 0 1.505982 5.946563 7.134232 41 1 0 1.964486 8.735883 2.372205 42 1 0 0.398527 11.004267 -0.911204 43 1 0 -1.629786 11.580547 0.485322 44 1 0 -0.933245 11.037887 4.904151 45 1 0 -0.170236 10.051660 6.171655 46 1 0 -0.416462 6.480199 3.652543 47 1 0 -2.192348 6.465474 3.610778 48 1 0 -1.286222 7.387565 2.397632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830127 0.000000 3 F 8.713854 5.416110 0.000000 4 O 4.662156 4.226170 4.800191 0.000000 5 N 5.459600 3.838603 5.508137 2.827603 0.000000 6 N 5.991511 5.141634 6.079519 3.062408 1.348035 7 N 7.646084 5.255285 5.411990 4.441636 2.188794 8 N 2.555548 5.213484 7.459000 2.799916 4.382501 9 N 9.343676 12.638255 13.280393 9.057274 10.176406 10 C 7.264403 5.788040 5.980103 4.018283 2.081989 11 C 6.588598 3.951274 5.079072 3.766889 1.345305 12 C 4.076875 2.988199 5.803197 2.416389 1.449616 13 C 4.024091 2.863484 4.882987 1.405214 2.479281 14 C 2.842655 2.978187 5.882548 2.440672 3.839983 15 C 3.720944 3.830857 5.623936 2.928232 5.027348 16 C 1.734306 4.173945 7.184993 2.958469 4.272576 17 C 1.717036 6.253858 9.557172 5.016450 5.942170 18 C 2.539523 6.282222 8.832675 4.118999 5.355481 19 C 8.188582 11.524860 12.376706 8.028373 9.181873 20 C 3.984497 7.574751 9.556393 4.801387 6.066747 21 C 4.696736 8.644125 10.901827 6.119275 7.056405 22 C 6.071656 9.876013 11.716408 7.007837 7.966486 23 C 6.755269 10.155840 11.318857 6.808316 8.008006 24 C 6.293319 9.270759 10.031773 5.657301 7.152938 25 C 4.977408 7.949268 9.077399 4.519954 6.130074 26 C 5.242135 2.369433 3.620388 2.355599 2.961993 27 C 6.418268 3.621134 2.346343 2.650316 3.586804 28 C 7.576499 4.072465 1.343654 4.036067 4.584812 29 C 7.802541 3.615447 2.349440 4.946716 5.054378 30 C 6.869944 2.344343 3.607570 4.794917 4.629882 31 C 5.550453 1.353621 4.062684 3.679004 3.619108 32 H 8.069512 6.862182 6.603474 4.740396 3.123249 33 H 6.736525 3.331537 4.886382 4.254313 2.134369 34 H 4.168246 4.768633 5.749130 0.974420 3.206267 35 H 2.834881 2.249000 6.201840 3.358351 4.122355 36 H 2.453015 7.157478 10.635145 6.080315 6.868541 37 H 4.417867 8.635044 11.407186 6.614539 7.302754 38 H 6.771241 10.730333 12.758294 8.028268 8.815041 39 H 7.120442 9.729167 9.896158 5.847206 7.483003 40 H 4.918320 7.346772 8.080276 3.671674 5.631948 41 H 6.583060 4.511707 2.586168 2.262732 3.717258 42 H 8.834914 4.506066 2.588836 5.989652 6.016756 43 H 7.292760 2.556456 4.508571 5.760993 5.359859 44 H 4.099666 2.295595 6.138112 3.359427 2.079128 45 H 3.536030 3.836552 6.740697 2.706407 2.048083 46 H 4.205944 4.671404 5.542390 2.581441 5.134938 47 H 3.476935 4.401881 6.593409 3.918287 5.940790 48 H 4.616781 3.527560 4.881863 3.308325 5.219353 6 7 8 9 10 6 N 0.000000 7 N 2.259020 0.000000 8 N 4.478519 6.440391 0.000000 9 N 9.219752 11.334678 7.628613 0.000000 10 C 1.319572 1.359511 5.766593 10.027592 0.000000 11 C 2.201720 1.320489 5.659699 11.370827 2.088764 12 C 2.435276 3.602373 3.346888 10.002900 3.474713 13 C 3.281743 4.364137 2.969288 10.015616 4.256765 14 C 4.615440 5.857135 2.477621 10.049169 5.712435 15 C 5.709227 6.853738 3.166135 10.353453 6.723357 16 C 4.748231 6.427842 1.301640 8.885626 6.007485 17 C 6.100156 8.076591 2.308123 7.752930 7.417265 18 C 5.302387 7.401839 1.381213 6.859972 6.610259 19 C 8.293766 10.460349 6.488112 1.157904 9.183568 20 C 5.689389 7.914920 2.466472 5.385821 6.923641 21 C 6.605962 8.850520 3.731434 4.830878 7.804478 22 C 7.326716 9.580872 4.876793 3.508284 8.423987 23 C 7.237245 9.459610 5.082507 2.596058 8.242107 24 C 6.410219 8.589037 4.251019 3.508545 7.410314 25 C 5.580414 7.774231 2.869744 4.832081 6.706505 26 C 3.969160 4.257596 4.434125 11.371973 4.567250 27 C 4.312407 4.311411 5.216897 11.585761 4.641775 28 C 5.376609 4.841449 6.565466 12.914689 5.455872 29 C 6.068737 5.300158 7.223680 13.977856 6.134514 30 C 5.830353 5.252624 6.683695 13.809074 6.077672 31 C 4.847883 4.749227 5.347888 12.568427 5.342000 32 H 2.099559 2.152046 6.399297 9.763765 1.080717 33 H 3.229997 2.150665 6.132496 12.299311 3.149928 34 H 3.212142 4.973556 1.980035 8.181147 4.335131 35 H 5.108287 6.101490 3.321000 10.943332 6.142815 36 H 6.977454 8.976563 3.350905 7.705692 8.283626 37 H 6.976271 9.170046 4.068259 5.637178 8.199368 38 H 8.160650 10.397906 5.836068 3.487517 9.230066 39 H 6.661782 8.735362 4.893827 3.488090 7.541032 40 H 5.158091 7.244895 2.521614 5.647876 6.254772 41 H 4.111650 4.392862 4.985425 10.809893 4.450819 42 H 7.005278 6.006945 8.298813 14.988257 6.942433 43 H 6.626969 5.930424 7.431079 14.701119 6.850832 44 H 3.263968 3.970787 4.033796 10.903227 4.128446 45 H 2.521164 4.196310 2.731822 9.133979 3.755779 46 H 5.583011 6.870892 2.971119 9.617158 6.584482 47 H 6.623934 7.854323 3.465511 10.533192 7.700320 48 H 6.031095 6.832471 4.171224 11.312222 6.894986 11 12 13 14 15 11 C 0.000000 12 C 2.525545 0.000000 13 C 3.340011 1.550260 0.000000 14 C 4.755278 2.547461 1.559948 0.000000 15 C 5.827529 3.914176 2.551007 1.534688 0.000000 16 C 5.435813 2.957645 2.519155 1.506702 2.483323 17 C 7.219177 4.765304 4.811896 3.914327 4.677105 18 C 6.681064 4.355952 4.268850 3.669869 4.345002 19 C 10.411072 8.930935 8.936252 8.922842 9.257477 20 C 7.406737 5.333036 5.286870 4.936711 5.477020 21 C 8.394953 6.365274 6.523462 6.143135 6.766641 22 C 9.281090 7.444695 7.593193 7.342688 7.881381 23 C 9.282180 7.634546 7.627747 7.537201 7.920734 24 C 8.400046 6.802725 6.607457 6.600514 6.862010 25 C 7.416513 5.606185 5.350709 5.237658 5.551077 26 C 3.205787 2.506616 1.524145 2.531078 3.006193 27 C 3.593463 3.568780 2.536974 3.623627 3.675050 28 C 4.222145 4.698959 3.807160 4.768853 4.683388 29 C 4.522339 5.054436 4.348227 5.121154 5.136854 30 C 4.215325 4.367990 3.843348 4.414350 4.679340 31 C 3.559606 3.090678 2.554109 3.112138 3.643053 32 H 3.132338 4.460575 5.182265 6.619127 7.569394 33 H 1.081514 2.856844 3.537531 4.810450 5.839617 34 H 4.346605 2.643955 1.930796 2.511204 3.074615 35 H 4.877024 2.762185 2.165228 1.092997 2.160035 36 H 8.142730 5.722657 5.870147 4.950289 5.677843 37 H 8.630183 6.512288 6.806133 6.303501 7.043316 38 H 10.119625 8.304184 8.553162 8.274024 8.862407 39 H 8.654976 7.267352 6.956868 7.081103 7.205135 40 H 6.863914 5.126354 4.639259 4.613762 4.774199 41 H 3.906232 3.820378 2.739330 3.874840 3.818832 42 H 5.345973 6.099466 5.431165 6.172972 6.105930 43 H 4.868487 5.044448 4.688381 5.084917 5.396453 44 H 2.736086 1.091204 2.188897 2.810491 4.234206 45 H 3.312046 1.091446 2.178629 2.765294 4.189076 46 H 6.000324 4.197576 2.768716 2.164664 1.092014 47 H 6.786300 4.710705 3.502211 2.169909 1.091995 48 H 5.789053 4.240255 2.812761 2.173327 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.430277 0.000000 18 C 2.224402 1.366999 0.000000 19 C 7.737129 6.608522 5.702073 0.000000 20 C 3.595693 2.535330 1.474243 4.227917 0.000000 21 C 4.715668 3.024477 2.501902 3.721184 1.401069 22 C 5.972845 4.402281 3.774091 2.455039 2.421030 23 C 6.315418 5.195492 4.263929 1.438154 2.789763 24 C 5.540033 4.938932 3.765041 2.455073 2.421078 25 C 4.155907 3.758508 2.487248 3.722184 1.400471 26 C 3.861280 6.237341 5.759182 10.319632 6.777612 27 C 4.886951 7.253472 6.586030 10.597283 7.418353 28 C 6.137047 8.538649 7.936117 11.944778 8.799801 29 C 6.574885 8.974977 8.560925 12.968440 9.574029 30 C 5.854581 8.180047 7.947085 12.750166 9.092383 31 C 4.506758 6.814872 6.585796 11.490155 7.751910 32 H 6.803168 8.042790 7.144528 9.013127 7.251155 33 H 5.688776 7.596618 7.199475 11.308110 8.076801 34 H 2.491351 4.247447 3.230962 7.127290 3.830849 35 H 2.120836 4.259291 4.328570 9.803374 5.703368 36 H 3.488940 1.079880 2.209838 6.600903 2.936357 37 H 4.817551 2.735475 2.724560 4.588603 2.160814 38 H 6.861623 5.068671 4.649429 2.673402 3.405641 39 H 6.185617 5.879150 4.636460 2.673594 3.405797 40 H 3.776737 4.026921 2.685831 4.597652 2.150749 41 H 4.925016 7.181277 6.337891 9.865088 6.984944 42 H 7.640025 10.041675 9.639043 13.993631 10.647482 43 H 6.488253 8.720554 8.630921 13.624161 9.850245 44 H 3.343762 5.072643 4.941716 9.814446 6.062050 45 H 2.572262 3.926392 3.505948 8.050451 4.428130 46 H 2.757368 4.791399 4.175962 8.557929 5.071517 47 H 2.694373 4.492329 4.395427 9.428582 5.581774 48 H 3.437682 5.710890 5.399984 10.232534 6.522789 21 22 23 24 25 21 C 0.000000 22 C 1.385852 0.000000 23 C 2.407088 1.400065 0.000000 24 C 2.791598 2.429146 1.399072 0.000000 25 C 2.417357 2.792017 2.407378 1.386934 0.000000 26 C 8.037846 9.086224 9.048511 7.955770 6.740947 27 C 8.739287 9.657445 9.423371 8.217044 7.124645 28 C 10.121256 11.043432 10.791771 9.567143 8.495169 29 C 10.854476 11.875684 11.752835 10.586622 9.434583 30 C 10.304663 11.423170 11.461610 10.391615 9.154061 31 C 8.941633 10.081240 10.175262 9.154177 7.887390 32 H 8.049998 8.504388 8.213650 7.426818 6.911248 33 H 9.087842 10.061728 10.126381 9.232278 8.166524 34 H 5.155653 6.041882 5.873113 4.757058 3.574638 35 H 6.797417 8.069001 8.394324 7.545875 6.169935 36 H 2.925294 4.245424 5.260681 5.279090 4.282867 37 H 1.084684 2.135875 3.387019 3.876066 3.403884 38 H 2.149417 1.084033 2.156787 3.409599 3.876006 39 H 3.875736 3.409776 2.155811 1.084166 2.150524 40 H 3.397794 3.875792 3.392164 2.145321 1.083812 41 H 8.327244 9.130788 8.763007 7.501527 6.510295 42 H 11.933811 12.945439 12.796502 11.610929 10.479085 43 H 11.012252 12.182786 12.306989 11.286205 10.016673 44 H 7.007839 8.168134 8.487668 7.731250 6.497024 45 H 5.362747 6.453625 6.739220 6.027125 4.845228 46 H 6.428354 7.414460 7.284170 6.129144 4.897402 47 H 6.781137 7.935196 8.077354 7.112300 5.799686 48 H 7.827175 8.928569 8.918806 7.808639 6.526397 26 27 28 29 30 26 C 0.000000 27 C 1.394280 0.000000 28 C 2.403761 1.386470 0.000000 29 C 2.824438 2.432392 1.385501 0.000000 30 C 2.444368 2.791713 2.382359 1.391324 0.000000 31 C 1.394890 2.381506 2.719053 2.393218 1.384707 32 H 5.535210 5.466196 6.248362 7.018297 7.072605 33 H 3.044341 3.538034 3.906326 3.883726 3.429808 34 H 3.199833 3.616783 5.002769 5.884076 5.639099 35 H 2.742682 4.021909 4.969564 5.021385 4.065641 36 H 7.288651 8.327607 9.606332 10.009349 9.168042 37 H 8.325684 9.165905 10.529869 11.146926 10.473385 38 H 10.059953 10.676213 12.062402 12.863191 12.364026 39 H 8.192752 8.271837 9.573874 10.687836 10.633090 40 H 5.931999 6.199791 7.550798 8.542270 8.354915 41 H 2.150614 1.082289 2.147082 3.405978 3.873847 42 H 3.907436 3.405822 2.145154 1.083299 2.165984 43 H 3.410175 3.874687 3.380938 2.166537 1.083600 44 H 2.746007 3.989970 4.917188 4.968646 4.034515 45 H 3.457302 4.471376 5.688641 6.113796 5.417469 46 H 3.345788 3.692218 4.798280 5.514607 5.288240 47 H 4.007832 4.730941 5.656813 5.990446 5.435996 48 H 2.668205 3.178798 3.939076 4.280874 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.378085 0.000000 33 H 2.972374 4.165091 0.000000 34 H 4.434573 4.963983 4.922885 0.000000 35 H 2.796308 7.125189 4.720365 3.516293 0.000000 36 H 7.807004 8.864923 8.522192 5.288136 5.202271 37 H 9.091861 8.514933 9.252808 5.684525 6.804133 38 H 11.008526 9.272396 10.901722 7.065832 8.937932 39 H 9.468240 7.462087 9.518134 5.037586 8.089023 40 H 7.144516 6.518153 7.580203 2.784304 5.629103 41 H 3.371726 5.127398 4.126454 3.185382 4.515971 42 H 3.388263 7.776868 4.645781 6.937054 6.028213 43 H 2.134454 7.865659 3.943103 6.556866 4.533692 44 H 2.799290 5.164614 2.694638 3.630148 2.579660 45 H 4.099088 4.603936 3.798801 2.524975 3.093975 46 H 4.286904 7.319933 6.175257 2.626598 3.062811 47 H 4.442531 8.546430 6.759666 3.896180 2.515846 48 H 3.111325 7.778933 5.647062 3.728720 2.483522 36 37 38 39 40 36 H 0.000000 37 H 2.306346 0.000000 38 H 4.709635 2.464374 0.000000 39 H 6.293348 4.960170 4.302221 0.000000 40 H 4.752670 4.298244 4.959798 2.479251 0.000000 41 H 8.258128 8.866585 10.172583 7.451576 5.537819 42 H 11.071500 12.230021 13.937274 11.673166 9.567437 43 H 9.656704 11.095212 13.090369 11.581974 9.261901 44 H 5.959655 7.007030 8.970481 8.259806 6.069980 45 H 4.832988 5.472415 7.274918 6.599020 4.537408 46 H 5.804149 6.863452 8.441691 6.357560 4.012819 47 H 5.385434 6.968962 8.868513 7.529490 5.134359 48 H 6.709336 8.106129 9.920130 8.074836 5.684036 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956937 2.529118 0.000000 44 H 4.484063 5.965996 4.506185 0.000000 45 H 4.552376 7.169229 6.066479 1.778031 0.000000 46 H 3.520837 6.477591 6.125111 4.754588 4.377429 47 H 4.895722 6.910977 6.020708 4.915803 4.848480 48 H 3.519334 5.183369 4.621262 4.442081 4.752481 46 47 48 46 H 0.000000 47 H 1.776439 0.000000 48 H 1.776118 1.772862 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358410 0.0722643 0.0650653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7915841646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.001974 0.000960 -0.000796 Rot= 1.000000 -0.000026 -0.000019 0.000048 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88221973 A.U. after 8 cycles NFock= 8 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 0.000011812 0.000038793 -0.000006221 2 9 0.000026266 -0.000010385 -0.000014800 3 9 0.000061363 -0.000014485 -0.000037856 4 8 0.000017799 -0.000044067 0.000018893 5 7 -0.000028645 0.000138178 -0.000013842 6 7 0.000028155 -0.000016532 0.000011325 7 7 0.000060720 0.000026638 -0.000009486 8 7 -0.000008492 0.000006393 0.000010858 9 7 -0.000015295 -0.000007325 0.000004182 10 6 -0.000030658 -0.000013441 0.000015842 11 6 -0.000026244 -0.000091100 0.000017284 12 6 -0.000024481 -0.000122537 -0.000036448 13 6 -0.000080325 0.000141146 -0.000060885 14 6 -0.000021137 -0.000055602 -0.000021468 15 6 0.000057925 0.000019127 0.000020642 16 6 0.000013679 -0.000011913 -0.000015886 17 6 -0.000004398 -0.000022915 -0.000037007 18 6 0.000022946 0.000000859 0.000018213 19 6 0.000054082 0.000008381 0.000006234 20 6 0.000020853 -0.000008453 0.000012705 21 6 0.000000204 0.000002785 -0.000067846 22 6 0.000072759 -0.000036605 -0.000002478 23 6 -0.000066317 0.000016896 0.000000382 24 6 0.000024918 -0.000020863 0.000048330 25 6 -0.000061611 0.000032658 0.000014638 26 6 -0.000015276 -0.000025385 0.000029517 27 6 0.000021784 0.000008436 -0.000026089 28 6 -0.000090414 0.000023201 0.000099141 29 6 0.000020037 -0.000010391 -0.000021562 30 6 0.000005224 -0.000000597 -0.000015135 31 6 -0.000029337 0.000003399 0.000066909 32 1 -0.000000771 0.000010740 -0.000004007 33 1 -0.000007947 0.000014888 0.000012978 34 1 0.000017572 -0.000001677 0.000009423 35 1 -0.000009878 -0.000003597 0.000000603 36 1 0.000006193 -0.000000293 -0.000007830 37 1 -0.000002037 -0.000004568 -0.000006964 38 1 0.000007696 -0.000002892 -0.000011192 39 1 -0.000012879 0.000006530 0.000011563 40 1 -0.000011282 0.000007528 -0.000001802 41 1 0.000009863 -0.000000085 -0.000009746 42 1 -0.000006418 0.000004211 0.000004452 43 1 0.000005254 -0.000000626 -0.000003989 44 1 -0.000001878 0.000018106 -0.000012062 45 1 0.000021786 0.000003172 0.000007163 46 1 -0.000015667 -0.000006844 -0.000010298 47 1 -0.000019717 -0.000005988 0.000001638 48 1 0.000002213 0.000007104 0.000011984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141146 RMS 0.000034032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073767 RMS 0.000016779 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= -3.66D-07 DEPred=-5.11D-07 R= 7.17D-01 Trust test= 7.17D-01 RLast= 8.47D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00292 0.00304 0.00744 0.00975 Eigenvalues --- 0.01070 0.01108 0.01254 0.01565 0.01642 Eigenvalues --- 0.01740 0.01794 0.01871 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02196 Eigenvalues --- 0.02206 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02253 0.02262 0.02268 0.02271 Eigenvalues --- 0.02374 0.02456 0.02500 0.02538 0.02985 Eigenvalues --- 0.03608 0.04448 0.04731 0.05032 0.05470 Eigenvalues --- 0.05575 0.05656 0.05680 0.05858 0.06374 Eigenvalues --- 0.07028 0.08027 0.08504 0.09412 0.12697 Eigenvalues --- 0.15677 0.15706 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16024 0.16165 0.16403 0.17203 Eigenvalues --- 0.18609 0.19039 0.20784 0.22022 0.22365 Eigenvalues --- 0.22518 0.22883 0.23421 0.23558 0.23774 Eigenvalues --- 0.24325 0.24554 0.24700 0.24821 0.24970 Eigenvalues --- 0.25006 0.25008 0.25190 0.25575 0.25981 Eigenvalues --- 0.26463 0.28610 0.29019 0.29676 0.30628 Eigenvalues --- 0.31387 0.32971 0.34055 0.34490 0.34564 Eigenvalues --- 0.34599 0.34673 0.34815 0.35059 0.35348 Eigenvalues --- 0.35377 0.35493 0.35533 0.35548 0.35569 Eigenvalues --- 0.35631 0.35720 0.35786 0.36074 0.36525 Eigenvalues --- 0.37777 0.39461 0.39986 0.41914 0.42551 Eigenvalues --- 0.43170 0.43338 0.44787 0.45792 0.46686 Eigenvalues --- 0.46720 0.46918 0.46988 0.47234 0.47542 Eigenvalues --- 0.47739 0.48111 0.50093 0.51488 0.52701 Eigenvalues --- 0.53332 0.53747 0.54410 0.56768 0.60244 Eigenvalues --- 0.64489 0.66676 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.68051069D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31826 -0.08448 0.01105 -0.15764 -0.24900 RFO-DIIS coefs: 0.10699 0.05512 -0.01027 0.00038 0.00959 Iteration 1 RMS(Cart)= 0.00136441 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27736 -0.00002 0.00004 -0.00010 -0.00005 3.27731 R2 3.24473 0.00000 -0.00004 0.00002 -0.00002 3.24471 R3 2.55797 -0.00003 -0.00002 -0.00004 -0.00006 2.55791 R4 2.53914 0.00007 -0.00002 0.00011 0.00009 2.53923 R5 2.65547 0.00006 0.00001 0.00009 0.00010 2.65557 R6 1.84139 0.00001 -0.00006 0.00004 -0.00001 1.84137 R7 2.54742 0.00003 -0.00008 0.00011 0.00003 2.54745 R8 2.54226 -0.00005 0.00008 -0.00014 -0.00005 2.54220 R9 2.73938 0.00004 0.00007 0.00005 0.00012 2.73950 R10 2.49363 -0.00001 -0.00002 -0.00000 -0.00002 2.49361 R11 2.56910 -0.00000 0.00008 -0.00004 0.00004 2.56914 R12 2.49536 0.00005 -0.00006 0.00013 0.00007 2.49543 R13 2.45974 0.00001 0.00002 0.00002 0.00004 2.45978 R14 2.61011 -0.00000 0.00001 -0.00000 0.00001 2.61012 R15 2.18812 -0.00001 0.00004 -0.00002 0.00002 2.18814 R16 2.04226 -0.00000 -0.00002 0.00002 0.00000 2.04226 R17 2.04377 0.00000 -0.00001 0.00001 -0.00000 2.04376 R18 2.92957 -0.00005 0.00013 -0.00019 -0.00007 2.92950 R19 2.06208 0.00001 -0.00007 0.00007 -0.00000 2.06207 R20 2.06253 0.00000 -0.00003 0.00002 -0.00001 2.06252 R21 2.94787 -0.00001 0.00013 -0.00000 0.00012 2.94799 R22 2.88022 -0.00007 0.00008 -0.00027 -0.00019 2.88003 R23 2.90014 -0.00003 -0.00002 -0.00009 -0.00011 2.90003 R24 2.84725 -0.00003 -0.00012 0.00004 -0.00008 2.84718 R25 2.06547 0.00001 -0.00008 0.00006 -0.00002 2.06544 R26 2.06361 -0.00001 -0.00000 -0.00003 -0.00004 2.06357 R27 2.06357 0.00002 -0.00005 0.00008 0.00002 2.06360 R28 2.06416 -0.00001 0.00001 -0.00003 -0.00002 2.06414 R29 2.58325 0.00000 0.00004 -0.00003 0.00001 2.58326 R30 2.04068 -0.00001 0.00002 -0.00003 -0.00001 2.04066 R31 2.78592 0.00001 0.00003 0.00001 0.00004 2.78596 R32 2.71772 0.00003 -0.00010 0.00011 0.00001 2.71773 R33 2.64764 -0.00005 0.00010 -0.00014 -0.00003 2.64760 R34 2.64651 -0.00006 0.00011 -0.00017 -0.00006 2.64645 R35 2.61888 0.00005 -0.00002 0.00009 0.00007 2.61895 R36 2.04976 -0.00000 -0.00002 0.00001 -0.00002 2.04974 R37 2.64574 -0.00007 0.00011 -0.00017 -0.00007 2.64567 R38 2.04853 -0.00001 0.00000 -0.00003 -0.00003 2.04850 R39 2.64386 -0.00004 0.00006 -0.00009 -0.00003 2.64383 R40 2.62093 0.00004 -0.00003 0.00009 0.00006 2.62099 R41 2.04878 -0.00002 0.00001 -0.00005 -0.00004 2.04874 R42 2.04811 -0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63481 0.00001 0.00003 0.00000 0.00003 2.63484 R44 2.63596 -0.00002 -0.00001 -0.00004 -0.00005 2.63591 R45 2.62005 -0.00005 0.00002 -0.00009 -0.00007 2.61998 R46 2.04523 0.00000 0.00002 0.00000 0.00002 2.04525 R47 2.61822 -0.00001 0.00006 -0.00005 0.00001 2.61823 R48 2.62922 -0.00000 -0.00004 0.00002 -0.00002 2.62920 R49 2.04714 -0.00000 0.00002 -0.00002 0.00001 2.04714 R50 2.61672 0.00002 0.00001 0.00004 0.00005 2.61677 R51 2.04771 -0.00000 -0.00001 -0.00000 -0.00001 2.04770 A1 1.56244 -0.00001 -0.00005 0.00002 -0.00004 1.56240 A2 1.86872 0.00003 0.00018 0.00004 0.00021 1.86893 A3 1.91400 -0.00000 0.00012 -0.00015 -0.00002 1.91398 A4 2.11157 -0.00003 -0.00022 0.00004 -0.00018 2.11140 A5 2.25563 0.00003 0.00009 0.00007 0.00016 2.25579 A6 1.79075 -0.00000 -0.00018 0.00021 0.00003 1.79077 A7 1.78721 -0.00002 -0.00014 0.00010 -0.00004 1.78717 A8 1.95446 0.00001 -0.00016 0.00014 -0.00002 1.95444 A9 2.00630 0.00001 0.00020 -0.00020 -0.00000 2.00630 A10 2.12415 0.00001 -0.00013 0.00018 0.00005 2.12420 A11 2.15272 -0.00001 -0.00007 0.00003 -0.00005 2.15267 A12 1.92649 0.00001 -0.00000 0.00004 0.00004 1.92653 A13 2.14313 -0.00000 -0.00008 -0.00000 -0.00009 2.14304 A14 2.21353 -0.00001 0.00009 -0.00004 0.00005 2.21358 A15 1.94482 0.00002 -0.00014 0.00008 -0.00005 1.94477 A16 1.90263 -0.00001 0.00023 -0.00019 0.00003 1.90267 A17 1.85986 -0.00002 -0.00001 -0.00018 -0.00019 1.85967 A18 1.93250 -0.00000 0.00021 -0.00007 0.00013 1.93263 A19 1.91812 0.00000 -0.00014 0.00016 0.00002 1.91814 A20 1.90415 0.00001 -0.00016 0.00021 0.00004 1.90419 A21 1.91275 -0.00000 -0.00015 0.00007 -0.00008 1.91267 A22 1.93187 -0.00002 -0.00021 0.00005 -0.00016 1.93171 A23 1.86722 0.00000 0.00017 -0.00014 0.00003 1.86724 A24 1.91955 0.00001 0.00004 0.00008 0.00012 1.91967 A25 1.90650 -0.00000 0.00008 -0.00007 0.00002 1.90652 A26 1.92514 0.00001 0.00007 0.00000 0.00007 1.92521 A27 1.93800 0.00002 -0.00009 0.00009 0.00000 1.93800 A28 1.92775 -0.00003 -0.00063 0.00034 -0.00029 1.92746 A29 1.88692 0.00000 0.00031 -0.00022 0.00009 1.88701 A30 1.91062 0.00001 0.00030 -0.00009 0.00021 1.91083 A31 1.90986 -0.00001 0.00003 -0.00004 -0.00001 1.90985 A32 1.88986 0.00001 0.00009 -0.00009 -0.00000 1.88986 A33 1.91721 0.00003 0.00010 0.00014 0.00024 1.91745 A34 1.92444 -0.00001 -0.00010 -0.00003 -0.00013 1.92431 A35 1.92885 -0.00002 -0.00004 -0.00011 -0.00015 1.92870 A36 1.89989 -0.00001 -0.00001 0.00001 0.00001 1.89990 A37 1.89899 -0.00000 0.00005 0.00000 0.00005 1.89905 A38 1.89390 0.00001 -0.00001 -0.00001 -0.00002 1.89389 A39 1.98783 0.00001 0.00013 -0.00008 0.00005 1.98787 A40 2.13683 -0.00002 0.00018 -0.00019 -0.00002 2.13681 A41 2.15832 0.00001 -0.00028 0.00026 -0.00002 2.15831 A42 1.92592 0.00002 -0.00001 0.00006 0.00006 1.92598 A43 2.10964 -0.00001 0.00000 -0.00002 -0.00001 2.10962 A44 2.24737 -0.00001 0.00001 -0.00005 -0.00004 2.24733 A45 1.99405 -0.00003 0.00009 -0.00014 -0.00005 1.99400 A46 2.08481 0.00001 -0.00006 0.00008 0.00002 2.08483 A47 2.20425 0.00001 -0.00004 0.00006 0.00003 2.20427 A48 2.11057 0.00002 0.00002 0.00007 0.00008 2.11066 A49 2.09078 -0.00000 -0.00007 0.00004 -0.00004 2.09074 A50 2.08183 -0.00002 0.00006 -0.00010 -0.00005 2.08178 A51 2.10517 0.00001 -0.00004 0.00006 0.00002 2.10520 A52 2.09815 -0.00001 0.00007 -0.00008 -0.00002 2.09813 A53 2.07972 -0.00000 -0.00002 0.00002 -0.00000 2.07971 A54 2.08639 0.00001 -0.00006 0.00006 0.00000 2.08639 A55 2.10286 0.00000 -0.00004 0.00004 -0.00000 2.10286 A56 2.09390 -0.00001 0.00010 -0.00010 0.00000 2.09390 A57 2.09017 0.00002 -0.00006 0.00007 0.00001 2.09018 A58 2.09142 0.00000 -0.00006 0.00006 -0.00001 2.09141 A59 2.10159 -0.00002 0.00013 -0.00013 0.00000 2.10159 A60 2.08669 0.00001 -0.00009 0.00007 -0.00002 2.08667 A61 2.09359 -0.00001 0.00011 -0.00009 0.00001 2.09360 A62 2.10290 0.00000 -0.00002 0.00002 0.00001 2.10290 A63 2.10464 0.00001 0.00001 0.00004 0.00005 2.10468 A64 2.08374 -0.00002 0.00000 -0.00010 -0.00010 2.08364 A65 2.09478 0.00001 -0.00001 0.00006 0.00005 2.09483 A66 2.10642 0.00001 0.00005 0.00001 0.00006 2.10649 A67 2.12972 -0.00002 0.00000 -0.00010 -0.00010 2.12962 A68 2.04664 0.00001 -0.00005 0.00008 0.00003 2.04667 A69 2.08802 -0.00001 0.00005 -0.00007 -0.00002 2.08800 A70 2.09469 0.00002 -0.00003 0.00010 0.00008 2.09476 A71 2.10047 -0.00001 -0.00002 -0.00003 -0.00005 2.10041 A72 2.06815 -0.00001 0.00001 -0.00004 -0.00003 2.06812 A73 2.07380 -0.00001 0.00006 -0.00005 0.00000 2.07381 A74 2.14123 0.00002 -0.00007 0.00009 0.00002 2.14125 A75 2.06250 -0.00001 0.00006 -0.00006 0.00000 2.06250 A76 2.09733 0.00001 -0.00005 0.00007 0.00002 2.09735 A77 2.12335 -0.00000 -0.00001 -0.00002 -0.00002 2.12333 A78 2.07880 0.00000 -0.00004 0.00003 -0.00001 2.07879 A79 2.12386 -0.00001 0.00000 -0.00004 -0.00004 2.12382 A80 2.08053 0.00001 0.00004 0.00001 0.00005 2.08058 A81 2.07858 0.00000 -0.00003 0.00001 -0.00003 2.07856 A82 2.05536 0.00001 -0.00002 0.00007 0.00004 2.05540 A83 2.14918 -0.00002 0.00006 -0.00007 -0.00002 2.14916 A84 3.14172 -0.00002 0.00036 -0.00053 -0.00018 3.14154 A85 3.14168 0.00003 -0.00067 0.00109 0.00042 3.14211 D1 0.00012 -0.00002 -0.00072 0.00029 -0.00043 -0.00031 D2 3.12059 -0.00001 0.00060 -0.00048 0.00012 3.12070 D3 0.00685 0.00002 0.00058 -0.00020 0.00039 0.00723 D4 -3.11237 0.00000 0.00035 -0.00023 0.00012 -3.11225 D5 1.23400 -0.00001 0.00015 -0.00038 -0.00023 1.23377 D6 -0.88616 -0.00000 0.00033 -0.00056 -0.00022 -0.88638 D7 -2.98418 -0.00001 0.00027 -0.00050 -0.00024 -2.98441 D8 0.00599 0.00000 0.00015 -0.00006 0.00010 0.00609 D9 3.08595 -0.00001 0.00014 -0.00066 -0.00053 3.08542 D10 -0.00727 -0.00000 -0.00007 -0.00000 -0.00007 -0.00734 D11 -3.14088 0.00000 0.00006 0.00010 0.00016 -3.14072 D12 -3.08063 0.00001 -0.00004 0.00067 0.00064 -3.07999 D13 0.06895 0.00002 0.00009 0.00078 0.00087 0.06982 D14 -1.57310 0.00001 -0.00007 0.00016 0.00009 -1.57301 D15 2.57202 0.00000 -0.00040 0.00033 -0.00007 2.57195 D16 0.51923 0.00001 -0.00032 0.00028 -0.00003 0.51920 D17 1.49353 -0.00001 -0.00009 -0.00059 -0.00068 1.49285 D18 -0.64454 -0.00001 -0.00042 -0.00042 -0.00084 -0.64537 D19 -2.69733 -0.00001 -0.00034 -0.00047 -0.00080 -2.69813 D20 -0.00299 -0.00001 -0.00019 0.00010 -0.00010 -0.00308 D21 3.13181 -0.00000 0.00005 -0.00007 -0.00002 3.13179 D22 -0.00118 0.00000 0.00015 -0.00010 0.00006 -0.00112 D23 -3.13585 -0.00000 -0.00009 0.00007 -0.00002 -3.13587 D24 0.00500 -0.00000 -0.00005 0.00006 0.00001 0.00501 D25 3.13820 -0.00001 -0.00018 -0.00005 -0.00023 3.13797 D26 -0.00705 0.00001 0.00064 -0.00029 0.00035 -0.00670 D27 -3.12723 0.00001 -0.00070 0.00049 -0.00021 -3.12743 D28 0.01267 0.00000 -0.00017 0.00013 -0.00004 0.01263 D29 3.14130 -0.00000 -0.00033 0.00014 -0.00018 3.14112 D30 0.94724 -0.00000 0.00033 -0.00065 -0.00032 0.94692 D31 3.07479 -0.00002 0.00000 -0.00049 -0.00049 3.07431 D32 -1.09321 -0.00000 0.00016 -0.00048 -0.00031 -1.09352 D33 3.06803 -0.00000 0.00067 -0.00089 -0.00021 3.06782 D34 -1.08760 -0.00002 0.00035 -0.00073 -0.00038 -1.08798 D35 1.02759 -0.00000 0.00051 -0.00072 -0.00021 1.02738 D36 -1.11030 0.00001 0.00051 -0.00058 -0.00006 -1.11036 D37 1.01725 -0.00000 0.00019 -0.00042 -0.00023 1.01702 D38 3.13244 0.00001 0.00035 -0.00041 -0.00006 3.13238 D39 -1.00982 -0.00000 0.00033 0.00007 0.00039 -1.00943 D40 1.11321 0.00000 0.00022 0.00025 0.00046 1.11368 D41 -3.10510 -0.00001 0.00015 0.00020 0.00035 -3.10474 D42 -3.12597 0.00000 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3.09394 D61 -1.09652 0.00001 0.00066 0.00053 0.00119 -1.09533 D62 0.99731 -0.00000 0.00057 0.00043 0.00099 0.99830 D63 2.35518 -0.00001 -0.00264 -0.00001 -0.00266 2.35252 D64 -0.80962 -0.00001 -0.00119 -0.00086 -0.00205 -0.81167 D65 -1.78887 -0.00001 -0.00297 0.00026 -0.00271 -1.79157 D66 1.32953 -0.00000 -0.00152 -0.00059 -0.00210 1.32742 D67 0.29210 -0.00001 -0.00271 0.00011 -0.00260 0.28950 D68 -2.87269 0.00000 -0.00126 -0.00074 -0.00200 -2.87469 D69 -0.01235 -0.00001 -0.00037 0.00009 -0.00028 -0.01264 D70 -3.13994 -0.00001 -0.00020 0.00007 -0.00013 -3.14007 D71 3.10461 0.00000 -0.00011 0.00012 0.00001 3.10462 D72 -0.02298 0.00001 0.00005 0.00011 0.00017 -0.02282 D73 2.85851 0.00001 0.00057 0.00019 0.00077 2.85928 D74 -0.28429 0.00001 0.00059 0.00018 0.00076 -0.28353 D75 -0.29774 0.00000 0.00040 0.00021 0.00060 -0.29714 D76 2.84264 0.00000 0.00041 0.00019 0.00060 2.84324 D77 3.12876 0.00000 0.00001 0.00009 0.00009 3.12885 D78 -0.03134 0.00000 0.00013 0.00001 0.00014 -0.03121 D79 -0.01163 0.00000 -0.00001 0.00010 0.00010 -0.01153 D80 3.11145 0.00000 0.00011 0.00003 0.00014 3.11159 D81 -3.13226 -0.00000 -0.00003 -0.00004 -0.00007 -3.13232 D82 0.00149 -0.00000 -0.00002 -0.00002 -0.00004 0.00146 D83 0.00815 -0.00000 -0.00002 -0.00005 -0.00007 0.00808 D84 -3.14129 -0.00000 -0.00000 -0.00003 -0.00004 -3.14133 D85 0.00706 -0.00000 0.00003 -0.00007 -0.00004 0.00702 D86 3.13935 -0.00000 0.00007 -0.00011 -0.00004 3.13931 D87 -3.11621 -0.00000 -0.00009 0.00001 -0.00008 -3.11630 D88 0.01608 -0.00000 -0.00005 -0.00003 -0.00009 0.01599 D89 3.13887 -0.00000 0.00002 -0.00010 -0.00008 3.13879 D90 0.00106 -0.00000 -0.00003 -0.00002 -0.00005 0.00101 D91 0.00652 -0.00000 -0.00002 -0.00005 -0.00007 0.00645 D92 -3.13128 -0.00000 -0.00006 0.00002 -0.00004 -3.13133 D93 3.14090 0.00000 -0.00004 0.00015 0.00010 3.14100 D94 0.00283 0.00000 -0.00003 0.00008 0.00005 0.00288 D95 -0.00449 0.00000 0.00000 0.00007 0.00007 -0.00441 D96 3.14063 0.00000 0.00002 0.00000 0.00002 3.14066 D97 -0.00018 -0.00000 0.00002 -0.00003 -0.00001 -0.00020 D98 -3.13388 -0.00000 0.00001 -0.00005 -0.00005 -3.13393 D99 3.13787 0.00000 0.00000 0.00003 0.00004 3.13790 D100 0.00417 0.00000 -0.00001 0.00001 0.00000 0.00417 D101 -3.11104 0.00000 -0.00003 0.00013 0.00010 -3.11094 D102 0.02564 0.00000 0.00004 0.00011 0.00015 0.02580 D103 0.00056 -0.00000 0.00015 -0.00022 -0.00007 0.00049 D104 3.13725 -0.00000 0.00023 -0.00025 -0.00002 3.13723 D105 -0.01951 -0.00000 0.00009 -0.00021 -0.00012 -0.01962 D106 3.10937 -0.00000 -0.00002 -0.00002 -0.00005 3.10932 D107 -3.13069 0.00000 -0.00010 0.00015 0.00006 -3.13063 D108 -0.00181 0.00000 -0.00021 0.00034 0.00013 -0.00168 D109 3.14040 -0.00000 -0.00002 0.00002 0.00001 3.14041 D110 0.00102 -0.00000 -0.00003 -0.00003 -0.00006 0.00096 D111 0.00373 0.00000 -0.00009 0.00005 -0.00005 0.00368 D112 -3.13565 -0.00000 -0.00010 -0.00001 -0.00011 -3.13576 D113 -3.14077 0.00000 -0.00006 0.00013 0.00007 -3.14070 D114 0.00025 -0.00000 -0.00004 -0.00001 -0.00004 0.00021 D115 -0.00140 0.00000 -0.00006 0.00019 0.00013 -0.00127 D116 3.13962 0.00000 -0.00003 0.00005 0.00002 3.13964 D117 0.00018 -0.00000 0.00000 -0.00008 -0.00008 0.00010 D118 3.14063 -0.00000 -0.00000 -0.00012 -0.00012 3.14050 D119 -3.14084 0.00000 -0.00003 0.00006 0.00004 -3.14080 D120 -0.00039 -0.00000 -0.00003 0.00002 -0.00001 -0.00040 D121 3.13048 -0.00000 0.00002 -0.00000 0.00001 3.13050 D122 0.00145 -0.00000 0.00014 -0.00019 -0.00005 0.00140 D123 -0.00999 0.00000 0.00002 0.00004 0.00006 -0.00993 D124 -3.13903 -0.00000 0.00014 -0.00015 -0.00001 -3.13904 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008016 0.000006 NO RMS Displacement 0.001364 0.000004 NO Predicted change in Energy=-2.259919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963598 7.944826 6.663512 2 9 0 -2.012285 10.802981 2.890427 3 9 0 2.348801 9.531064 -0.058723 4 8 0 1.107210 8.410379 4.440703 5 7 0 1.135096 11.169386 5.057836 6 7 0 2.182684 10.899885 5.862309 7 7 0 2.703554 12.554027 4.414653 8 7 0 -0.482762 7.356180 6.490535 9 7 0 3.712404 4.226867 12.040736 10 6 0 3.096067 11.754278 5.441620 11 6 0 1.464279 12.151779 4.199749 12 6 0 -0.086197 10.392450 5.137732 13 6 0 -0.044821 9.172456 4.182168 14 6 0 -1.330105 8.307568 4.365605 15 6 0 -1.303462 7.079212 3.446081 16 6 0 -1.463046 7.860107 5.798131 17 6 0 -2.195181 7.253757 8.034695 18 6 0 -0.876062 7.012618 7.769223 19 6 0 2.937964 4.699956 11.321573 20 6 0 0.107508 6.424695 8.696796 21 6 0 -0.142514 6.374059 10.074428 22 6 0 0.780052 5.806335 10.938861 23 6 0 1.975783 5.287027 10.428342 24 6 0 2.242002 5.339895 9.055867 25 6 0 1.309810 5.906675 8.199445 26 6 0 0.060569 9.664729 2.743670 27 6 0 1.174552 9.353903 1.964895 28 6 0 1.264659 9.843650 0.670977 29 6 0 0.285049 10.642263 0.103342 30 6 0 -0.831215 10.958459 0.871276 31 6 0 -0.921060 10.467799 2.163047 32 1 0 4.076055 11.806719 5.894193 33 1 0 0.777520 12.535784 3.457743 34 1 0 0.976003 7.976944 5.303489 35 1 0 -2.195371 8.927943 4.118496 36 1 0 -2.751880 7.048000 8.936846 37 1 0 -1.056184 6.795795 10.479229 38 1 0 0.585319 5.770207 12.004634 39 1 0 3.170731 4.936287 8.668653 40 1 0 1.505109 5.945173 7.134075 41 1 0 1.965133 8.737237 2.372419 42 1 0 0.398158 11.004269 -0.911400 43 1 0 -1.630740 11.579314 0.484658 44 1 0 -0.934207 11.037998 4.903488 45 1 0 -0.171148 10.052132 6.171274 46 1 0 -0.415107 6.479222 3.654139 47 1 0 -2.190948 6.464549 3.610523 48 1 0 -1.283538 7.386172 2.397994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828065 0.000000 3 F 8.713563 5.416118 0.000000 4 O 4.661448 4.226008 4.800242 0.000000 5 N 5.456673 3.839000 5.507845 2.827322 0.000000 6 N 5.988198 5.141909 6.079465 3.061903 1.348053 7 N 7.643214 5.256288 5.410661 4.440587 2.188830 8 N 2.555577 5.213507 7.459266 2.800207 4.382994 9 N 9.343809 12.639046 13.281221 9.058108 10.178506 10 C 7.261163 5.788679 5.979537 4.017344 2.082017 11 C 6.585945 3.952224 5.077905 3.766116 1.345276 12 C 4.074102 2.988098 5.802960 2.416334 1.449679 13 C 4.022860 2.863237 4.882948 1.405267 2.479260 14 C 2.842580 2.978021 5.882684 2.440637 3.840105 15 C 3.722526 3.831141 5.624434 2.927903 5.027310 16 C 1.734277 4.173358 7.185056 2.958315 4.271968 17 C 1.717028 6.252514 9.557056 5.016008 5.940083 18 C 2.539570 6.281760 8.832840 4.118999 5.354914 19 C 8.188721 11.525455 12.377313 8.029027 9.183587 20 C 3.984562 7.574749 9.556779 4.801736 6.067129 21 C 4.696826 8.644146 10.902022 6.119417 7.056461 22 C 6.071793 9.876280 11.716717 7.008148 7.967109 23 C 6.755392 10.156308 11.319431 6.808933 8.009447 24 C 6.293433 9.271296 10.032600 5.658213 7.154891 25 C 4.977466 7.949579 9.078163 4.520810 6.131587 26 C 5.241070 2.369363 3.620397 2.355583 2.962088 27 C 6.417693 3.621100 2.346333 2.650358 3.586616 28 C 7.575893 4.072424 1.343703 4.036073 4.584636 29 C 7.801647 3.615442 2.349489 4.946711 5.054448 30 C 6.868699 2.344370 3.607611 4.794893 4.630135 31 C 5.549012 1.353588 4.062724 3.678936 3.619366 32 H 8.066151 6.862797 6.602971 4.739388 3.123288 33 H 6.734227 3.332787 4.884957 4.253689 2.134292 34 H 4.167872 4.768566 5.749190 0.974413 3.205830 35 H 2.834395 2.248876 6.201808 3.358382 4.122916 36 H 2.452992 7.155841 10.634981 6.079799 6.865939 37 H 4.417941 8.634905 11.407194 6.614451 7.302159 38 H 6.771364 10.730570 12.758468 8.028445 8.815407 39 H 7.120526 9.729833 9.897204 5.848333 7.485542 40 H 4.918271 7.347034 8.081262 3.672849 5.633834 41 H 6.582840 4.511706 2.586081 2.262889 3.716958 42 H 8.834075 4.506067 2.588899 5.989659 6.016819 43 H 7.291382 2.556559 4.508585 5.760973 5.360210 44 H 4.096807 2.295626 6.137796 3.359454 2.079207 45 H 3.532819 3.836341 6.740514 2.706369 2.047993 46 H 4.207033 4.672166 5.544211 2.581762 5.135283 47 H 3.479791 4.401415 6.593649 3.918328 5.940772 48 H 4.618369 3.528193 4.881589 3.307164 5.218933 6 7 8 9 10 6 N 0.000000 7 N 2.259027 0.000000 8 N 4.478517 6.440459 0.000000 9 N 9.221831 11.336513 7.628680 0.000000 10 C 1.319559 1.359532 5.766412 10.029463 0.000000 11 C 2.201692 1.320527 5.660074 11.372747 2.088775 12 C 2.435225 3.602495 3.347578 10.004761 3.474727 13 C 3.281564 4.363787 2.969715 10.016620 4.256431 14 C 4.615183 5.857066 2.477591 10.049212 5.712146 15 C 5.708670 6.853314 3.165274 10.351951 6.722669 16 C 4.747180 6.427088 1.301661 8.885709 6.006429 17 C 6.097476 8.074353 2.308095 7.753064 7.414583 18 C 5.301235 7.400946 1.381218 6.860048 6.609001 19 C 8.295369 10.461689 6.488130 1.157914 9.184896 20 C 5.689287 7.914854 2.466510 5.385876 6.923302 21 C 6.605421 8.850150 3.731571 4.830859 7.803722 22 C 7.326869 9.581049 4.876918 3.508210 8.423872 23 C 7.238483 9.460624 5.082535 2.596075 8.243044 24 C 6.412162 8.590553 4.250962 3.508612 7.411918 25 C 5.581779 7.775247 2.869626 4.832156 6.707517 26 C 3.969243 4.257416 4.434366 11.372849 4.567209 27 C 4.312334 4.310447 5.217183 11.586620 4.641296 28 C 5.376646 4.840627 6.565686 12.915538 5.455601 29 C 6.069027 5.300133 7.223857 13.978750 6.134787 30 C 5.830731 5.253184 6.683853 13.809983 6.078232 31 C 4.848141 4.749727 5.348030 12.569287 5.342414 32 H 2.099576 2.152039 6.398886 9.765571 1.080717 33 H 3.229952 2.150724 6.133061 12.301196 3.149949 34 H 3.211221 4.972339 1.980511 8.181776 4.333821 35 H 5.108503 6.102103 3.321150 10.943665 6.143138 36 H 6.974218 8.973757 3.350867 7.705835 8.280347 37 H 6.974939 9.169077 4.068480 5.637121 8.197882 38 H 8.160474 10.397834 5.836215 3.487386 9.229633 39 H 6.664556 8.737548 4.893679 3.488213 7.543496 40 H 5.160007 7.246274 2.521253 5.648013 6.256297 41 H 4.111412 4.391341 4.985818 10.810770 4.449893 42 H 7.005609 6.006949 8.298988 14.989170 6.942772 43 H 6.627440 5.931360 7.431236 14.702061 6.851627 44 H 3.263958 3.971222 4.034638 10.905173 4.128650 45 H 2.520847 4.196321 2.732616 9.135988 3.755582 46 H 5.582722 6.870785 2.969642 9.614804 6.584045 47 H 6.623549 7.853949 3.465165 10.532107 7.699784 48 H 6.030120 6.831584 4.170255 11.310310 6.893834 11 12 13 14 15 11 C 0.000000 12 C 2.525673 0.000000 13 C 3.339769 1.550226 0.000000 14 C 4.755423 2.547591 1.560011 0.000000 15 C 5.827464 3.914200 2.551014 1.534631 0.000000 16 C 5.435302 2.957128 2.518921 1.506661 2.483426 17 C 7.217276 4.763571 4.811177 3.914217 4.677714 18 C 6.680517 4.355674 4.268820 3.669832 4.344728 19 C 10.412579 8.932521 8.937078 8.922823 9.256022 20 C 7.407006 5.333623 5.287273 4.936715 5.476243 21 C 8.394979 6.365658 6.523748 6.143247 6.766093 22 C 9.281619 7.445531 7.593687 7.342794 7.880546 23 C 9.283416 7.635945 7.628505 7.537197 7.919428 24 C 8.401696 6.804455 6.608406 6.600424 6.860411 25 C 7.417732 5.607593 5.351529 5.237534 5.549640 26 C 3.205617 2.506522 1.524046 2.531113 3.006470 27 C 3.592579 3.568607 2.536945 3.623745 3.675416 28 C 4.221319 4.698711 3.807059 4.768922 4.683862 29 C 4.522143 5.054237 4.348099 5.121172 5.137373 30 C 4.215689 4.367844 3.843205 4.414345 4.679871 31 C 3.560026 3.090538 2.553930 3.112102 3.643477 32 H 3.132345 4.460575 5.181891 6.618701 7.568473 33 H 1.081513 2.856965 3.537374 4.810833 5.839932 34 H 4.345791 2.643939 1.930982 2.511389 3.074386 35 H 4.877782 2.762651 2.165343 1.092984 2.159965 36 H 8.140309 5.720531 5.869280 4.950172 5.678679 37 H 8.629668 6.512173 6.806200 6.303721 7.043199 38 H 10.119944 8.304843 8.553558 8.274166 8.861705 39 H 8.657159 7.269436 6.957977 7.080910 7.203179 40 H 6.865413 5.127954 4.640193 4.613434 4.772360 41 H 3.905008 3.820293 2.739438 3.875048 3.819098 42 H 5.345768 6.099255 5.431040 6.172995 6.106490 43 H 4.869164 5.044339 4.688250 5.084924 5.397041 44 H 2.736510 1.091203 2.188963 2.810926 4.234663 45 H 3.312106 1.091441 2.178608 2.765344 4.188922 46 H 6.000640 4.197926 2.769374 2.164775 1.091995 47 H 6.786196 4.710706 3.502199 2.169774 1.092008 48 H 5.788594 4.239988 2.812207 2.173161 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430206 0.000000 18 C 2.224408 1.367004 0.000000 19 C 7.737174 6.608680 5.702139 0.000000 20 C 3.595734 2.535370 1.474264 4.227962 0.000000 21 C 4.715809 3.024536 2.501963 3.721201 1.401051 22 C 5.972987 4.402411 3.774180 2.455021 2.421062 23 C 6.315468 5.195625 4.263988 1.438161 2.789801 24 C 5.540008 4.939054 3.765074 2.455058 2.421113 25 C 4.155831 3.758555 2.487215 3.722196 1.400440 26 C 3.861062 6.236678 5.759094 10.320310 6.777885 27 C 4.886926 7.253150 6.586111 10.597937 7.418714 28 C 6.136980 8.538289 7.936153 11.945406 8.800114 29 C 6.574713 8.974401 8.560855 12.969105 9.574280 30 C 5.854306 8.179229 7.946908 12.750854 9.092577 31 C 4.506400 6.813934 6.585553 11.490809 7.752065 32 H 6.801957 8.039877 7.143011 9.014310 7.250526 33 H 5.688542 7.595081 7.199206 11.309622 8.077252 34 H 2.491442 4.247223 3.231086 7.127782 3.831226 35 H 2.120790 4.259051 4.328609 9.803639 5.703537 36 H 3.488860 1.079873 2.209816 6.601103 2.936364 37 H 4.817777 2.735469 2.724627 4.588606 2.160779 38 H 6.861790 5.068779 4.649508 2.673378 3.405650 39 H 6.185508 5.879251 4.636449 2.673578 3.405802 40 H 3.776462 4.026867 2.685670 4.597693 2.150657 41 H 4.925167 7.181246 6.338154 9.865769 6.985439 42 H 7.639872 10.041133 9.638990 13.994306 10.647741 43 H 6.487960 8.719639 8.630709 13.624880 9.850422 44 H 3.343509 5.070995 4.941609 9.816125 6.062748 45 H 2.571617 3.924277 3.505566 8.052202 4.428793 46 H 2.757122 4.791434 4.175034 8.555607 5.069959 47 H 2.695005 4.494014 4.395917 9.427609 5.581635 48 H 3.437698 5.711482 5.399600 10.230694 6.521836 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407089 1.400030 0.000000 24 C 2.791573 2.429101 1.399054 0.000000 25 C 2.417282 2.791973 2.407377 1.386968 0.000000 26 C 8.038020 9.086585 9.049116 7.956550 6.741592 27 C 8.739488 9.657791 9.423979 8.217883 7.125397 28 C 10.121417 11.043740 10.792343 9.567935 8.495860 29 C 10.854627 11.876014 11.753414 10.587374 9.435190 30 C 10.304806 11.423521 11.462193 10.392326 9.154592 31 C 8.941744 10.081565 10.175814 9.154853 7.887885 32 H 8.048880 8.503935 8.214379 7.428307 6.912078 33 H 9.088115 10.062436 10.127663 9.233879 8.167751 34 H 5.155791 6.042132 5.873613 4.757849 3.575472 35 H 6.797769 8.069384 8.394579 7.545993 6.169967 36 H 2.925248 4.245508 5.260835 5.279266 4.282955 37 H 1.084675 2.135897 3.387004 3.876034 3.403804 38 H 2.149436 1.084019 2.156746 3.409544 3.875949 39 H 3.875691 3.409718 2.155788 1.084146 2.150543 40 H 3.397687 3.875742 3.392179 2.145380 1.083806 41 H 8.327528 9.131185 8.763672 7.502471 6.511203 42 H 11.933967 12.945773 12.797089 11.611688 10.479697 43 H 11.012410 12.183167 12.307588 11.286900 10.017166 44 H 7.008403 8.169131 8.489153 7.732977 6.498417 45 H 5.363175 6.454569 6.740784 6.029043 4.846806 46 H 6.426933 7.412716 7.281998 6.126741 4.895197 47 H 6.781322 7.935025 8.076562 7.111094 5.798683 48 H 7.826489 8.927525 8.917178 7.806661 6.524660 26 27 28 29 30 26 C 0.000000 27 C 1.394295 0.000000 28 C 2.403726 1.386432 0.000000 29 C 2.824410 2.432379 1.385507 0.000000 30 C 2.444355 2.791720 2.382353 1.391312 0.000000 31 C 1.394862 2.381516 2.719045 2.393224 1.384735 32 H 5.535165 5.465749 6.248165 7.018664 7.073227 33 H 3.044154 3.537032 3.905247 3.883292 3.430130 34 H 3.199893 3.616856 5.002807 5.884120 5.639147 35 H 2.742675 4.021917 4.969478 5.021239 4.065508 36 H 7.287838 8.327194 9.605875 10.008619 9.167009 37 H 8.325672 9.165915 10.529841 11.146895 10.473354 38 H 10.060225 10.676443 12.062596 12.863431 12.364311 39 H 8.193699 8.272873 9.574870 10.688773 10.633965 40 H 5.932744 6.200737 7.551660 8.542974 8.355483 41 H 2.150682 1.082299 2.147025 3.405953 3.873863 42 H 3.907411 3.405814 2.145176 1.083302 2.165961 43 H 3.410175 3.874689 3.380914 2.166498 1.083594 44 H 2.745954 3.989783 4.916872 4.968359 4.034311 45 H 3.457202 4.471248 5.688433 6.113606 5.417296 46 H 3.347040 3.693826 4.800025 5.516275 5.289710 47 H 4.007732 4.731072 5.656896 5.990340 5.435768 48 H 2.667947 3.178325 3.938921 4.281124 3.911099 31 32 33 34 35 31 C 0.000000 32 H 6.378505 0.000000 33 H 2.972874 4.165112 0.000000 34 H 4.434590 4.962503 4.922316 0.000000 35 H 2.796213 7.125394 4.721355 3.516564 0.000000 36 H 7.805849 8.861368 8.520153 5.287848 5.201960 37 H 9.091797 8.513037 9.252634 5.684469 6.804611 38 H 11.008787 9.271580 10.902262 7.065952 8.938384 39 H 9.469070 7.464588 9.520158 5.038527 8.089024 40 H 7.145038 6.519570 7.581620 2.785515 5.628871 41 H 3.371764 5.126462 4.125205 3.185529 4.516077 42 H 3.388268 7.777336 4.645305 6.937106 6.028049 43 H 2.134502 7.866530 3.943829 6.556929 4.533581 44 H 2.799164 5.164800 2.695098 3.630283 2.580519 45 H 4.098907 4.603704 3.798914 2.524959 3.094379 46 H 4.288134 7.319194 6.175992 2.626540 3.062875 47 H 4.442276 8.545716 6.759811 3.896543 2.515227 48 H 3.111754 7.777524 5.647082 3.727793 2.483671 36 37 38 39 40 36 H 0.000000 37 H 2.306065 0.000000 38 H 4.709668 2.464391 0.000000 39 H 6.293535 4.960118 4.302156 0.000000 40 H 4.752701 4.298120 4.959735 2.479330 0.000000 41 H 8.258053 8.866676 10.172842 7.452735 5.539009 42 H 11.070806 12.229996 13.937516 11.674116 9.568148 43 H 9.655529 11.095208 13.090703 11.582820 9.262389 44 H 5.957516 7.007143 8.971335 8.261832 6.071462 45 H 4.830463 5.472248 7.275659 6.601283 4.539156 46 H 5.804396 6.862438 8.440043 6.354859 4.010286 47 H 5.387465 6.969687 8.868532 7.527806 5.132836 48 H 6.710214 8.105961 9.919249 8.072398 5.681857 41 42 43 44 45 41 H 0.000000 42 H 4.286993 0.000000 43 H 4.956949 2.529047 0.000000 44 H 4.483970 5.965673 4.506023 0.000000 45 H 4.552357 7.169027 6.066325 1.778052 0.000000 46 H 3.522354 6.479320 6.126526 4.755289 4.377348 47 H 4.896021 6.910884 6.020439 4.916055 4.848483 48 H 3.518507 5.183707 4.622104 4.442450 4.752094 46 47 48 46 H 0.000000 47 H 1.776437 0.000000 48 H 1.776128 1.772853 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359026 0.0722533 0.0650674 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8372991103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.002203 0.000767 -0.000516 Rot= 1.000000 -0.000018 -0.000025 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2422 620. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88221999 A.U. after 7 cycles NFock= 7 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 0.000011752 -0.000004593 -0.000009027 2 9 0.000008848 0.000001503 -0.000010080 3 9 0.000029488 -0.000002938 -0.000020674 4 8 0.000013591 -0.000021907 0.000001920 5 7 -0.000021981 0.000086244 0.000002051 6 7 0.000024123 -0.000018929 0.000021401 7 7 0.000018991 0.000010698 0.000003765 8 7 -0.000021027 0.000001620 -0.000000660 9 7 -0.000022061 0.000017143 -0.000016573 10 6 -0.000031866 -0.000003783 -0.000010353 11 6 -0.000015150 -0.000058718 0.000008731 12 6 0.000006193 -0.000077971 -0.000023380 13 6 -0.000058330 0.000078086 -0.000025680 14 6 0.000026798 -0.000012870 0.000002736 15 6 0.000021904 0.000011369 0.000019722 16 6 0.000014777 -0.000014726 0.000003825 17 6 -0.000003378 0.000001070 -0.000004904 18 6 0.000008620 -0.000007262 0.000003650 19 6 0.000046684 -0.000029200 0.000030163 20 6 0.000011949 -0.000004783 0.000007557 21 6 0.000007595 -0.000006259 -0.000039952 22 6 0.000030764 -0.000012208 -0.000018972 23 6 -0.000031752 0.000017391 -0.000002015 24 6 -0.000005158 0.000002252 0.000020102 25 6 -0.000024931 0.000013646 0.000012414 26 6 0.000008940 -0.000018572 0.000007556 27 6 0.000020202 -0.000004823 -0.000007891 28 6 -0.000061241 0.000013318 0.000054612 29 6 0.000028587 -0.000000856 -0.000023406 30 6 0.000004311 -0.000005339 0.000002455 31 6 -0.000025204 0.000007710 0.000026007 32 1 -0.000002766 0.000008135 -0.000000452 33 1 0.000001131 0.000014825 0.000001990 34 1 -0.000000978 -0.000000936 -0.000002767 35 1 -0.000008017 0.000003863 -0.000001561 36 1 0.000002553 0.000001470 -0.000002418 37 1 -0.000004846 -0.000001078 -0.000000605 38 1 0.000003830 -0.000002348 -0.000002265 39 1 -0.000002129 0.000002378 0.000005498 40 1 -0.000002454 0.000003221 -0.000003914 41 1 0.000002079 0.000005782 -0.000004661 42 1 -0.000004840 0.000001409 0.000005958 43 1 -0.000001409 -0.000000619 -0.000002297 44 1 -0.000005358 0.000013076 -0.000014012 45 1 0.000011499 0.000001861 0.000011351 46 1 -0.000004668 0.000001734 -0.000004744 47 1 -0.000009684 -0.000008245 -0.000000371 48 1 0.000004021 -0.000000844 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086244 RMS 0.000020444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036027 RMS 0.000009075 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= -2.62D-07 DEPred=-2.26D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.41D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00280 0.00303 0.00723 0.00952 Eigenvalues --- 0.01060 0.01107 0.01251 0.01491 0.01639 Eigenvalues --- 0.01790 0.01800 0.01872 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02194 Eigenvalues --- 0.02207 0.02210 0.02216 0.02220 0.02233 Eigenvalues --- 0.02242 0.02255 0.02265 0.02266 0.02288 Eigenvalues --- 0.02375 0.02452 0.02477 0.02546 0.02998 Eigenvalues --- 0.03683 0.04454 0.04856 0.05012 0.05431 Eigenvalues --- 0.05575 0.05658 0.05663 0.05873 0.06505 Eigenvalues --- 0.07029 0.08030 0.08457 0.09359 0.12690 Eigenvalues --- 0.15559 0.15911 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16068 0.16159 0.16663 0.17417 Eigenvalues --- 0.18576 0.19479 0.20625 0.22022 0.22372 Eigenvalues --- 0.22591 0.22973 0.23439 0.23523 0.23974 Eigenvalues --- 0.24231 0.24564 0.24764 0.24850 0.24991 Eigenvalues --- 0.25002 0.25078 0.25217 0.25965 0.26430 Eigenvalues --- 0.26444 0.28721 0.28897 0.29430 0.30640 Eigenvalues --- 0.31071 0.32952 0.34083 0.34502 0.34578 Eigenvalues --- 0.34591 0.34642 0.34900 0.35024 0.35355 Eigenvalues --- 0.35433 0.35494 0.35537 0.35542 0.35561 Eigenvalues --- 0.35625 0.35753 0.35818 0.36074 0.36440 Eigenvalues --- 0.37975 0.39557 0.40108 0.41941 0.42561 Eigenvalues --- 0.43089 0.43351 0.44738 0.45806 0.46707 Eigenvalues --- 0.46822 0.46887 0.47109 0.47210 0.47536 Eigenvalues --- 0.47817 0.48194 0.49589 0.50127 0.52858 Eigenvalues --- 0.53341 0.53598 0.54295 0.56189 0.60248 Eigenvalues --- 0.64860 0.67698 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=-1.66457415D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49498 -0.32095 -0.14266 -0.02650 -0.01915 RFO-DIIS coefs: -0.03905 0.03873 0.02155 -0.00585 -0.00109 Iteration 1 RMS(Cart)= 0.00076342 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27731 -0.00001 -0.00002 -0.00003 -0.00005 3.27726 R2 3.24471 -0.00000 -0.00001 -0.00001 -0.00002 3.24469 R3 2.55791 -0.00001 -0.00004 -0.00001 -0.00005 2.55786 R4 2.53923 0.00004 0.00006 0.00003 0.00009 2.53932 R5 2.65557 0.00002 0.00008 -0.00000 0.00008 2.65565 R6 1.84137 -0.00000 -0.00001 -0.00001 -0.00002 1.84135 R7 2.54745 0.00002 -0.00001 0.00006 0.00005 2.54750 R8 2.54220 -0.00003 -0.00001 -0.00005 -0.00006 2.54214 R9 2.73950 0.00001 0.00008 -0.00001 0.00007 2.73957 R10 2.49361 -0.00001 -0.00002 -0.00000 -0.00002 2.49358 R11 2.56914 -0.00001 0.00004 -0.00003 0.00001 2.56915 R12 2.49543 0.00001 0.00001 0.00002 0.00003 2.49547 R13 2.45978 -0.00002 0.00002 -0.00003 -0.00001 2.45978 R14 2.61012 -0.00001 0.00000 -0.00000 0.00000 2.61012 R15 2.18814 -0.00003 0.00002 -0.00003 -0.00001 2.18813 R16 2.04226 -0.00000 -0.00001 0.00001 -0.00000 2.04226 R17 2.04376 0.00000 -0.00000 0.00001 0.00000 2.04377 R18 2.92950 -0.00003 -0.00003 -0.00007 -0.00009 2.92941 R19 2.06207 0.00001 -0.00001 0.00003 0.00002 2.06210 R20 2.06252 0.00001 -0.00001 0.00002 0.00001 2.06254 R21 2.94799 -0.00002 0.00009 -0.00008 0.00001 2.94800 R22 2.88003 -0.00003 -0.00010 -0.00002 -0.00012 2.87991 R23 2.90003 -0.00002 -0.00006 -0.00003 -0.00010 2.89993 R24 2.84718 -0.00001 -0.00008 0.00004 -0.00004 2.84714 R25 2.06544 0.00001 -0.00003 0.00003 0.00001 2.06545 R26 2.06357 -0.00001 -0.00002 -0.00001 -0.00003 2.06354 R27 2.06360 0.00001 0.00001 0.00003 0.00003 2.06363 R28 2.06414 -0.00000 -0.00001 0.00001 -0.00000 2.06414 R29 2.58326 -0.00000 0.00001 -0.00000 0.00001 2.58327 R30 2.04066 -0.00000 -0.00001 0.00000 -0.00001 2.04066 R31 2.78596 -0.00001 0.00003 -0.00003 -0.00000 2.78595 R32 2.71773 0.00003 -0.00001 0.00006 0.00005 2.71778 R33 2.64760 -0.00003 -0.00001 -0.00005 -0.00005 2.64755 R34 2.64645 -0.00003 -0.00002 -0.00004 -0.00006 2.64639 R35 2.61895 0.00001 0.00004 -0.00001 0.00003 2.61898 R36 2.04974 0.00000 -0.00002 0.00002 0.00000 2.04974 R37 2.64567 -0.00004 -0.00003 -0.00004 -0.00006 2.64561 R38 2.04850 -0.00000 -0.00002 0.00001 -0.00001 2.04849 R39 2.64383 -0.00002 -0.00001 -0.00002 -0.00003 2.64380 R40 2.62099 0.00001 0.00004 -0.00001 0.00003 2.62102 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 2.63484 0.00000 0.00002 0.00000 0.00002 2.63486 R44 2.63591 0.00001 -0.00003 0.00004 0.00000 2.63591 R45 2.61998 -0.00002 -0.00004 -0.00002 -0.00006 2.61992 R46 2.04525 -0.00000 0.00002 -0.00002 -0.00000 2.04525 R47 2.61823 -0.00001 0.00001 -0.00003 -0.00002 2.61821 R48 2.62920 0.00000 -0.00002 0.00002 -0.00001 2.62919 R49 2.04714 -0.00001 0.00001 -0.00002 -0.00001 2.04713 R50 2.61677 0.00001 0.00003 -0.00000 0.00003 2.61680 R51 2.04770 0.00000 -0.00001 0.00001 -0.00000 2.04769 A1 1.56240 0.00000 -0.00005 0.00005 0.00000 1.56240 A2 1.86893 -0.00000 0.00020 -0.00017 0.00003 1.86896 A3 1.91398 0.00001 0.00005 -0.00002 0.00003 1.91400 A4 2.11140 -0.00001 -0.00018 0.00004 -0.00015 2.11125 A5 2.25579 0.00001 0.00011 -0.00003 0.00008 2.25587 A6 1.79077 -0.00002 -0.00009 0.00004 -0.00005 1.79072 A7 1.78717 -0.00001 -0.00011 0.00006 -0.00005 1.78712 A8 1.95444 0.00001 -0.00004 0.00003 -0.00001 1.95443 A9 2.00630 0.00001 0.00012 -0.00006 0.00006 2.00636 A10 2.12420 -0.00000 -0.00004 0.00005 0.00001 2.12421 A11 2.15267 -0.00001 -0.00008 0.00001 -0.00007 2.15260 A12 1.92653 0.00000 0.00003 -0.00001 0.00002 1.92655 A13 2.14304 0.00001 -0.00006 0.00008 0.00002 2.14307 A14 2.21358 -0.00001 0.00003 -0.00007 -0.00004 2.21354 A15 1.94477 0.00002 -0.00006 0.00008 0.00002 1.94479 A16 1.90267 -0.00001 0.00005 -0.00010 -0.00005 1.90262 A17 1.85967 -0.00002 -0.00012 -0.00005 -0.00017 1.85950 A18 1.93263 -0.00001 0.00012 -0.00009 0.00003 1.93266 A19 1.91814 0.00001 -0.00000 0.00008 0.00008 1.91822 A20 1.90419 0.00001 0.00001 0.00007 0.00007 1.90426 A21 1.91267 0.00001 -0.00008 0.00005 -0.00003 1.91265 A22 1.93171 -0.00001 -0.00013 -0.00011 -0.00024 1.93148 A23 1.86724 -0.00001 0.00005 -0.00010 -0.00005 1.86719 A24 1.91967 -0.00000 0.00007 -0.00000 0.00007 1.91974 A25 1.90652 -0.00000 0.00001 0.00009 0.00011 1.90663 A26 1.92521 0.00002 0.00007 0.00007 0.00014 1.92535 A27 1.93800 0.00001 0.00000 -0.00002 -0.00001 1.93799 A28 1.92746 0.00000 -0.00030 0.00016 -0.00014 1.92733 A29 1.88701 -0.00000 0.00012 -0.00006 0.00006 1.88708 A30 1.91083 -0.00001 0.00016 -0.00010 0.00006 1.91089 A31 1.90985 0.00000 0.00000 0.00001 0.00001 1.90986 A32 1.88986 0.00000 0.00001 0.00001 0.00001 1.88987 A33 1.91745 0.00001 0.00017 -0.00005 0.00012 1.91757 A34 1.92431 -0.00000 -0.00010 0.00003 -0.00006 1.92425 A35 1.92870 -0.00000 -0.00010 0.00004 -0.00006 1.92864 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89905 -0.00000 0.00004 -0.00003 0.00001 1.89905 A38 1.89389 0.00000 -0.00002 0.00001 -0.00001 1.89387 A39 1.98787 0.00000 0.00006 -0.00004 0.00002 1.98789 A40 2.13681 -0.00001 -0.00001 -0.00001 -0.00002 2.13679 A41 2.15831 0.00001 -0.00004 0.00005 0.00001 2.15831 A42 1.92598 -0.00000 0.00005 -0.00005 0.00000 1.92598 A43 2.10962 0.00000 -0.00001 0.00001 0.00000 2.10962 A44 2.24733 0.00000 -0.00003 0.00003 -0.00000 2.24733 A45 1.99400 -0.00001 -0.00002 0.00001 -0.00001 1.99399 A46 2.08483 -0.00000 0.00001 -0.00002 -0.00001 2.08482 A47 2.20427 0.00001 0.00001 0.00001 0.00002 2.20429 A48 2.11066 0.00000 0.00005 -0.00001 0.00004 2.11069 A49 2.09074 0.00000 -0.00003 0.00002 -0.00001 2.09073 A50 2.08178 -0.00001 -0.00002 -0.00001 -0.00003 2.08176 A51 2.10520 0.00001 0.00001 0.00001 0.00002 2.10521 A52 2.09813 -0.00000 -0.00000 0.00000 -0.00000 2.09813 A53 2.07971 -0.00000 -0.00001 -0.00001 -0.00001 2.07970 A54 2.08639 0.00001 -0.00001 0.00002 0.00001 2.08640 A55 2.10286 -0.00000 -0.00001 -0.00000 -0.00001 2.10285 A56 2.09390 -0.00001 0.00002 -0.00002 -0.00001 2.09390 A57 2.09018 0.00001 -0.00000 0.00003 0.00002 2.09020 A58 2.09141 0.00000 -0.00001 0.00002 0.00000 2.09141 A59 2.10159 -0.00002 0.00002 -0.00005 -0.00003 2.10157 A60 2.08667 0.00001 -0.00003 0.00003 0.00001 2.08668 A61 2.09360 -0.00001 0.00002 -0.00003 -0.00001 2.09360 A62 2.10290 -0.00000 0.00000 -0.00000 0.00000 2.10290 A63 2.10468 0.00000 0.00003 -0.00001 0.00002 2.10470 A64 2.08364 -0.00001 -0.00006 0.00001 -0.00005 2.08359 A65 2.09483 0.00000 0.00003 0.00000 0.00003 2.09487 A66 2.10649 -0.00001 0.00004 -0.00004 0.00000 2.10649 A67 2.12962 0.00000 -0.00005 0.00002 -0.00003 2.12960 A68 2.04667 0.00001 0.00001 0.00001 0.00002 2.04669 A69 2.08800 -0.00001 -0.00001 -0.00003 -0.00004 2.08796 A70 2.09476 0.00001 0.00005 0.00002 0.00007 2.09483 A71 2.10041 -0.00000 -0.00004 0.00001 -0.00003 2.10038 A72 2.06812 -0.00001 -0.00002 -0.00001 -0.00003 2.06810 A73 2.07381 -0.00001 0.00001 -0.00005 -0.00004 2.07377 A74 2.14125 0.00002 0.00000 0.00006 0.00007 2.14132 A75 2.06250 -0.00001 0.00001 -0.00004 -0.00004 2.06247 A76 2.09735 0.00001 0.00001 0.00004 0.00005 2.09741 A77 2.12333 0.00000 -0.00002 0.00000 -0.00002 2.12331 A78 2.07879 0.00001 -0.00001 0.00003 0.00002 2.07881 A79 2.12382 -0.00000 -0.00002 -0.00001 -0.00004 2.12378 A80 2.08058 -0.00000 0.00004 -0.00002 0.00002 2.08059 A81 2.07856 0.00001 -0.00002 0.00005 0.00003 2.07859 A82 2.05540 -0.00000 0.00002 -0.00002 -0.00000 2.05540 A83 2.14916 -0.00001 -0.00000 -0.00003 -0.00003 2.14913 A84 3.14154 -0.00001 -0.00007 -0.00001 -0.00008 3.14146 A85 3.14211 -0.00000 -0.00026 0.00010 -0.00017 3.14194 D1 -0.00031 0.00000 -0.00034 0.00044 0.00010 -0.00021 D2 3.12070 0.00000 0.00014 0.00031 0.00044 3.12115 D3 0.00723 -0.00000 0.00028 -0.00042 -0.00014 0.00710 D4 -3.11225 -0.00000 0.00011 -0.00027 -0.00016 -3.11240 D5 1.23377 -0.00000 -0.00028 0.00029 0.00002 1.23379 D6 -0.88638 0.00001 -0.00023 0.00033 0.00010 -0.88628 D7 -2.98441 -0.00000 -0.00027 0.00037 0.00010 -2.98431 D8 0.00609 0.00000 0.00009 0.00013 0.00022 0.00630 D9 3.08542 -0.00001 -0.00033 -0.00018 -0.00051 3.08491 D10 -0.00734 -0.00000 -0.00006 -0.00020 -0.00025 -0.00760 D11 -3.14072 0.00000 0.00012 -0.00006 0.00006 -3.14066 D12 -3.07999 0.00001 0.00042 0.00014 0.00056 -3.07944 D13 0.06982 0.00001 0.00060 0.00028 0.00087 0.07069 D14 -1.57301 -0.00000 0.00008 0.00001 0.00009 -1.57292 D15 2.57195 0.00000 -0.00007 0.00013 0.00006 2.57202 D16 0.51920 0.00001 -0.00004 0.00013 0.00009 0.51929 D17 1.49285 -0.00001 -0.00044 -0.00036 -0.00080 1.49205 D18 -0.64537 -0.00001 -0.00058 -0.00024 -0.00082 -0.64619 D19 -2.69813 -0.00000 -0.00055 -0.00024 -0.00079 -2.69892 D20 -0.00308 -0.00000 -0.00009 -0.00003 -0.00012 -0.00320 D21 3.13179 -0.00000 0.00001 -0.00013 -0.00013 3.13166 D22 -0.00112 -0.00000 0.00006 -0.00009 -0.00003 -0.00115 D23 -3.13587 0.00000 -0.00004 0.00002 -0.00002 -3.13589 D24 0.00501 0.00000 0.00000 0.00016 0.00017 0.00518 D25 3.13797 -0.00000 -0.00018 0.00002 -0.00016 3.13781 D26 -0.00670 -0.00000 0.00030 -0.00034 -0.00004 -0.00674 D27 -3.12743 -0.00000 -0.00019 -0.00020 -0.00038 -3.12782 D28 0.01263 -0.00000 -0.00008 0.00000 -0.00007 0.01256 D29 3.14112 0.00000 -0.00016 0.00016 0.00000 3.14112 D30 0.94692 0.00000 -0.00012 -0.00013 -0.00026 0.94666 D31 3.07431 -0.00001 -0.00028 -0.00024 -0.00053 3.07378 D32 -1.09352 0.00001 -0.00014 -0.00010 -0.00024 -1.09376 D33 3.06782 -0.00000 -0.00002 -0.00026 -0.00028 3.06754 D34 -1.08798 -0.00002 -0.00018 -0.00037 -0.00055 -1.08853 D35 1.02738 0.00000 -0.00004 -0.00023 -0.00026 1.02711 D36 -1.11036 0.00001 0.00007 -0.00018 -0.00012 -1.11048 D37 1.01702 -0.00001 -0.00010 -0.00029 -0.00039 1.01664 D38 3.13238 0.00001 0.00005 -0.00015 -0.00010 3.13228 D39 -1.00943 0.00001 0.00028 0.00010 0.00038 -1.00905 D40 1.11368 0.00000 0.00028 0.00007 0.00035 1.11403 D41 -3.10474 0.00000 0.00019 0.00013 0.00033 -3.10442 D42 -3.12545 0.00001 0.00041 0.00011 0.00052 -3.12493 D43 -1.00235 0.00000 0.00042 0.00008 0.00050 -1.00185 D44 1.06242 0.00000 0.00033 0.00014 0.00047 1.06289 D45 1.05361 0.00000 0.00030 -0.00005 0.00025 1.05386 D46 -3.10647 -0.00001 0.00031 -0.00008 0.00023 -3.10624 D47 -1.04171 -0.00000 0.00022 -0.00001 0.00021 -1.04150 D48 -0.02103 -0.00001 -0.00019 -0.00008 -0.00027 -0.02130 D49 -3.13101 -0.00000 -0.00010 -0.00003 -0.00012 -3.13113 D50 2.04797 0.00000 -0.00024 -0.00003 -0.00027 2.04770 D51 -1.06200 0.00000 -0.00015 0.00003 -0.00012 -1.06213 D52 -2.12322 0.00000 -0.00010 0.00007 -0.00003 -2.12325 D53 1.04999 0.00001 -0.00001 0.00013 0.00012 1.05010 D54 1.01225 -0.00000 0.00065 0.00002 0.00067 1.01292 D55 3.10617 0.00000 0.00069 0.00002 0.00071 3.10688 D56 -1.08338 -0.00000 0.00055 0.00007 0.00062 -1.08277 D57 -1.12055 0.00000 0.00091 -0.00010 0.00081 -1.11975 D58 0.97337 0.00000 0.00096 -0.00011 0.00085 0.97422 D59 3.06700 0.00000 0.00081 -0.00006 0.00075 3.06775 D60 3.09394 0.00000 0.00080 -0.00006 0.00075 3.09468 D61 -1.09533 0.00000 0.00085 -0.00006 0.00079 -1.09454 D62 0.99830 0.00000 0.00071 -0.00001 0.00070 0.99900 D63 2.35252 -0.00000 -0.00164 0.00015 -0.00148 2.35104 D64 -0.81167 -0.00000 -0.00111 0.00000 -0.00111 -0.81278 D65 -1.79157 -0.00000 -0.00172 0.00017 -0.00155 -1.79312 D66 1.32742 0.00000 -0.00119 0.00002 -0.00117 1.32625 D67 0.28950 -0.00000 -0.00162 0.00013 -0.00149 0.28801 D68 -2.87469 0.00000 -0.00109 -0.00002 -0.00111 -2.87580 D69 -0.01264 0.00000 -0.00018 0.00033 0.00015 -0.01249 D70 -3.14007 0.00000 -0.00009 0.00016 0.00007 -3.14001 D71 3.10462 0.00000 0.00001 0.00016 0.00017 3.10479 D72 -0.02282 0.00000 0.00010 -0.00001 0.00009 -0.02273 D73 2.85928 0.00000 0.00046 0.00018 0.00064 2.85992 D74 -0.28353 0.00000 0.00047 0.00018 0.00065 -0.28288 D75 -0.29714 0.00000 0.00036 0.00036 0.00073 -0.29641 D76 2.84324 0.00000 0.00037 0.00036 0.00073 2.84398 D77 3.12885 0.00000 0.00006 0.00002 0.00008 3.12893 D78 -0.03121 0.00000 0.00010 -0.00000 0.00010 -0.03111 D79 -0.01153 0.00000 0.00006 0.00002 0.00007 -0.01146 D80 3.11159 0.00000 0.00010 -0.00001 0.00009 3.11168 D81 -3.13232 -0.00000 -0.00005 -0.00001 -0.00006 -3.13239 D82 0.00146 -0.00000 -0.00003 -0.00001 -0.00004 0.00142 D83 0.00808 -0.00000 -0.00004 -0.00001 -0.00005 0.00802 D84 -3.14133 -0.00000 -0.00002 -0.00001 -0.00003 -3.14136 D85 0.00702 -0.00000 -0.00002 -0.00002 -0.00004 0.00698 D86 3.13931 -0.00000 -0.00002 -0.00001 -0.00003 3.13928 D87 -3.11630 -0.00000 -0.00006 0.00000 -0.00006 -3.11635 D88 0.01599 -0.00000 -0.00006 0.00001 -0.00005 0.01595 D89 3.13879 -0.00000 -0.00003 0.00001 -0.00002 3.13877 D90 0.00101 0.00000 -0.00003 0.00001 -0.00001 0.00100 D91 0.00645 -0.00000 -0.00004 0.00001 -0.00003 0.00642 D92 -3.13133 0.00000 -0.00003 0.00001 -0.00002 -3.13135 D93 3.14100 0.00000 0.00005 -0.00001 0.00004 3.14104 D94 0.00288 0.00000 0.00002 0.00001 0.00003 0.00291 D95 -0.00441 0.00000 0.00004 -0.00001 0.00003 -0.00438 D96 3.14066 0.00000 0.00001 0.00001 0.00002 3.14068 D97 -0.00020 0.00000 -0.00001 0.00001 0.00000 -0.00019 D98 -3.13393 -0.00000 -0.00003 0.00001 -0.00002 -3.13395 D99 3.13790 0.00000 0.00002 -0.00001 0.00001 3.13791 D100 0.00417 -0.00000 -0.00000 -0.00001 -0.00002 0.00416 D101 -3.11094 0.00000 0.00006 0.00006 0.00012 -3.11082 D102 0.02580 0.00000 0.00011 -0.00002 0.00009 0.02589 D103 0.00049 -0.00000 -0.00002 0.00000 -0.00002 0.00048 D104 3.13723 -0.00000 0.00003 -0.00007 -0.00005 3.13719 D105 -0.01962 0.00000 -0.00009 0.00003 -0.00005 -0.01967 D106 3.10932 -0.00000 -0.00003 -0.00005 -0.00008 3.10924 D107 -3.13063 0.00000 -0.00000 0.00009 0.00009 -3.13054 D108 -0.00168 0.00000 0.00005 0.00000 0.00006 -0.00162 D109 3.14041 -0.00000 0.00001 -0.00006 -0.00005 3.14036 D110 0.00096 0.00000 -0.00005 0.00003 -0.00002 0.00095 D111 0.00368 0.00000 -0.00004 0.00002 -0.00002 0.00367 D112 -3.13576 0.00000 -0.00010 0.00010 0.00001 -3.13575 D113 -3.14070 0.00000 0.00003 0.00002 0.00004 -3.14066 D114 0.00021 0.00000 -0.00004 0.00008 0.00004 0.00025 D115 -0.00127 0.00000 0.00009 -0.00007 0.00002 -0.00125 D116 3.13964 0.00000 0.00002 -0.00000 0.00001 3.13966 D117 0.00010 0.00000 -0.00005 0.00007 0.00002 0.00012 D118 3.14050 -0.00000 -0.00008 0.00005 -0.00002 3.14048 D119 -3.14080 0.00000 0.00002 0.00001 0.00002 -3.14078 D120 -0.00040 -0.00000 -0.00001 -0.00001 -0.00002 -0.00042 D121 3.13050 -0.00000 0.00004 -0.00013 -0.00009 3.13041 D122 0.00140 -0.00000 -0.00002 -0.00004 -0.00006 0.00134 D123 -0.00993 -0.00000 0.00006 -0.00011 -0.00004 -0.00998 D124 -3.13904 -0.00000 0.00001 -0.00002 -0.00002 -3.13905 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005393 0.000006 NO RMS Displacement 0.000763 0.000004 NO Predicted change in Energy=-8.177690D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.946359 6.663834 2 9 0 -2.012900 10.802437 2.889970 3 9 0 2.349200 9.532239 -0.058423 4 8 0 1.107037 8.410581 4.440485 5 7 0 1.134524 11.169323 5.058180 6 7 0 2.181827 10.899516 5.862964 7 7 0 2.703694 12.553203 4.415090 8 7 0 -0.482766 7.355705 6.490247 9 7 0 3.712398 4.226465 12.040489 10 6 0 3.095588 11.753523 5.442351 11 6 0 1.464350 12.151271 4.199880 12 6 0 -0.086804 10.392324 5.137594 13 6 0 -0.045140 9.172497 4.181909 14 6 0 -1.330081 8.307089 4.365325 15 6 0 -1.302694 7.078537 3.446172 16 6 0 -1.462922 7.860043 5.797968 17 6 0 -2.194663 7.255543 8.035132 18 6 0 -0.875851 7.013128 7.769266 19 6 0 2.937972 4.699541 11.321311 20 6 0 0.107615 6.424916 8.696763 21 6 0 -0.142188 6.374488 10.074413 22 6 0 0.780347 5.806564 10.938776 23 6 0 1.975798 5.286805 10.428154 24 6 0 2.241781 5.339404 9.055640 25 6 0 1.309626 5.906407 8.199300 26 6 0 0.060313 9.664797 2.743492 27 6 0 1.174575 9.354424 1.964915 28 6 0 1.264741 9.844343 0.671100 29 6 0 0.284996 10.642660 0.103301 30 6 0 -0.831530 10.958392 0.871039 31 6 0 -0.921474 10.467610 2.162776 32 1 0 4.075462 11.805775 5.895193 33 1 0 0.777922 12.535447 3.457654 34 1 0 0.975841 7.977004 5.303189 35 1 0 -2.195619 8.926976 4.117931 36 1 0 -2.751148 7.050855 8.937655 37 1 0 -1.055675 6.796523 10.479322 38 1 0 0.585769 5.770631 12.004577 39 1 0 3.170292 4.935427 8.668317 40 1 0 1.504725 5.944733 7.133887 41 1 0 1.965328 8.738012 2.372486 42 1 0 0.398165 11.004806 -0.911378 43 1 0 -1.631166 11.579022 0.484290 44 1 0 -0.934740 11.037934 4.903198 45 1 0 -0.171911 10.051944 6.171109 46 1 0 -0.414514 6.478568 3.654948 47 1 0 -2.190328 6.463929 3.610133 48 1 0 -1.282059 7.385290 2.398039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827220 0.000000 3 F 8.713437 5.416119 0.000000 4 O 4.660963 4.226001 4.800130 0.000000 5 N 5.454899 3.839534 5.507731 2.827183 0.000000 6 N 5.986027 5.142359 6.079497 3.061604 1.348079 7 N 7.641473 5.257132 5.409640 4.439738 2.188831 8 N 2.555567 5.213757 7.459384 2.800315 4.382937 9 N 9.343872 12.639400 13.281310 9.058410 10.178475 10 C 7.259055 5.789289 5.979106 4.016632 2.081982 11 C 6.584407 3.953035 5.076951 3.765412 1.345245 12 C 4.072478 2.988286 5.802797 2.416304 1.449717 13 C 4.022151 2.863196 4.882898 1.405308 2.479268 14 C 2.842522 2.978200 5.882826 2.440472 3.840145 15 C 3.723348 3.831603 5.624870 2.927423 5.027239 16 C 1.734250 4.173321 7.185112 2.958132 4.271458 17 C 1.717015 6.251895 9.556970 5.015658 5.938301 18 C 2.539565 6.281661 8.832869 4.118921 5.354023 19 C 8.188788 11.525797 12.377397 8.029316 9.183536 20 C 3.984559 7.574834 9.556853 4.801834 6.066567 21 C 4.696830 8.644218 10.901962 6.119427 7.055710 22 C 6.071823 9.876449 11.716668 7.008239 7.966558 23 C 6.755426 10.156581 11.319516 6.809178 8.009269 24 C 6.293445 9.271598 10.032823 5.658571 7.154975 25 C 4.977450 7.949797 9.078401 4.521131 6.131524 26 C 5.240512 2.369366 3.620401 2.355520 2.962314 27 C 6.417368 3.621114 2.346328 2.650254 3.586607 28 C 7.575593 4.072378 1.343750 4.035939 4.584648 29 C 7.801319 3.615437 2.349495 4.946624 5.054690 30 C 6.868209 2.344364 3.607611 4.794823 4.630552 31 C 5.548365 1.353563 4.062751 3.678884 3.619792 32 H 8.063924 6.863396 6.602612 4.738678 3.123264 33 H 6.733080 3.333808 4.883745 4.253092 2.134278 34 H 4.167413 4.768571 5.749065 0.974403 3.205638 35 H 2.834117 2.249139 6.201907 3.358310 4.123354 36 H 2.452978 7.154989 10.634859 6.079390 6.863713 37 H 4.417944 8.634922 11.407075 6.614383 7.301173 38 H 6.771382 10.730714 12.758344 8.028484 8.814730 39 H 7.120521 9.730189 9.897518 5.848784 7.485914 40 H 4.918197 7.347231 8.081624 3.673278 5.634000 41 H 6.582668 4.511756 2.586015 2.262850 3.716781 42 H 8.833791 4.506045 2.588923 5.989569 6.017052 43 H 7.290884 2.556581 4.508567 5.760925 5.360724 44 H 4.095340 2.295860 6.137512 3.359456 2.079215 45 H 3.530842 3.836451 6.740413 2.706445 2.047907 46 H 4.207488 4.672886 5.545461 2.581639 5.135344 47 H 3.481354 4.401451 6.593947 3.918106 5.940726 48 H 4.619266 3.528884 4.881560 3.306144 5.218729 6 7 8 9 10 6 N 0.000000 7 N 2.259063 0.000000 8 N 4.477961 6.440015 0.000000 9 N 9.221392 11.335729 7.628679 0.000000 10 C 1.319546 1.359535 5.765718 10.028583 0.000000 11 C 2.201707 1.320545 5.659902 11.372397 2.088750 12 C 2.435178 3.602539 3.347762 10.005085 3.474674 13 C 3.281451 4.363442 2.969962 10.016966 4.256122 14 C 4.614878 5.856902 2.477573 10.049190 5.711780 15 C 5.708121 6.852876 3.164727 10.351220 6.721987 16 C 4.746242 6.426413 1.301658 8.885713 6.005469 17 C 6.095122 8.072410 2.308093 7.753165 7.412226 18 C 5.299754 7.399735 1.381218 6.860093 6.607436 19 C 8.294878 10.460917 6.488131 1.157909 9.183990 20 C 5.688129 7.913801 2.466502 5.385922 6.921938 21 C 6.604031 8.848927 3.731625 4.830869 7.802129 22 C 7.325719 9.579920 4.876956 3.508192 8.422431 23 C 7.237813 9.459774 5.082519 2.596098 8.242002 24 C 6.411834 8.589934 4.250867 3.508657 7.411192 25 C 5.581249 7.774546 2.869494 4.832210 6.706653 26 C 3.969440 4.257298 4.434525 11.373097 4.567221 27 C 4.312384 4.309727 5.217307 11.586790 4.640962 28 C 5.376792 4.840037 6.565788 12.915672 5.455438 29 C 6.069404 5.300169 7.224030 13.978952 6.135055 30 C 5.831218 5.253715 6.684047 13.810241 6.078765 31 C 4.848548 4.750206 5.348217 12.569562 5.342843 32 H 2.099571 2.151999 6.398020 9.764345 1.080717 33 H 3.229975 2.150720 6.133163 12.301032 3.149922 34 H 3.210737 4.971498 1.980569 8.182084 4.332989 35 H 5.108629 6.102548 3.321241 10.943784 6.143316 36 H 6.971381 8.971328 3.350864 7.705984 8.277473 37 H 6.973286 9.167721 4.068615 5.637106 8.196090 38 H 8.159183 10.396596 5.836272 3.487341 9.228055 39 H 6.664640 8.737171 4.893523 3.488273 7.543133 40 H 5.159804 7.245775 2.520959 5.648098 6.255731 41 H 4.111254 4.390113 4.985969 10.810947 4.449142 42 H 7.006015 6.007017 8.299159 14.989360 6.943093 43 H 6.628030 5.932219 7.431471 14.702364 6.852374 44 H 3.263939 3.971459 4.035073 10.905638 4.128716 45 H 2.520598 4.196309 2.732798 9.136393 3.755398 46 H 5.582213 6.870387 2.968661 9.613567 6.583370 47 H 6.623097 7.853576 3.464980 10.531824 7.699204 48 H 6.029428 6.830962 4.169642 11.309271 6.892974 11 12 13 14 15 11 C 0.000000 12 C 2.525724 0.000000 13 C 3.339457 1.550176 0.000000 14 C 4.755412 2.547615 1.560015 0.000000 15 C 5.827284 3.914139 2.550965 1.534579 0.000000 16 C 5.434836 2.956728 2.518787 1.506640 2.483420 17 C 7.215655 4.762163 4.810665 3.914171 4.678194 18 C 6.679638 4.355142 4.268734 3.669805 4.344608 19 C 10.412234 8.932828 8.937413 8.922803 9.255306 20 C 7.406337 5.333461 5.287385 4.936689 5.475847 21 C 8.394184 6.365395 6.523793 6.143266 6.765799 22 C 9.280942 7.445458 7.593825 7.342805 7.880107 23 C 9.282988 7.636143 7.628786 7.537164 7.918768 24 C 8.401448 6.804807 6.608772 6.600334 6.859593 25 C 7.417387 5.607808 5.351838 5.237431 5.548904 26 C 3.205454 2.506524 1.523982 2.531187 3.006707 27 C 3.591850 3.568502 2.536901 3.623835 3.675683 28 C 4.220669 4.698566 3.806960 4.769020 4.684275 29 C 4.522028 5.054207 4.348035 5.121349 5.137948 30 C 4.216065 4.367899 3.843136 4.414521 4.680447 31 C 3.560430 3.090612 2.553856 3.112240 3.643933 32 H 3.132309 4.460522 5.181588 6.618247 7.567631 33 H 1.081515 2.857083 3.537146 4.811086 5.840116 34 H 4.345163 2.643938 1.931030 2.511139 3.073675 35 H 4.878336 2.762980 2.165395 1.092987 2.159931 36 H 8.138254 5.718794 5.868642 4.950127 5.679364 37 H 8.628744 6.511724 6.806162 6.303813 7.043135 38 H 10.119178 8.304689 8.553647 8.274193 8.861333 39 H 8.657111 7.269966 6.958421 7.080763 7.202175 40 H 6.865212 5.128276 4.640551 4.613218 4.771410 41 H 3.903932 3.820185 2.739484 3.875154 3.819244 42 H 5.345661 6.099213 5.430972 6.173177 6.107107 43 H 4.869835 5.044457 4.688201 5.085139 5.397685 44 H 2.736751 1.091214 2.188949 2.811248 4.234990 45 H 3.312140 1.091447 2.178627 2.765273 4.188688 46 H 6.000552 4.197989 2.769725 2.164806 1.091977 47 H 6.786039 4.710652 3.502157 2.169696 1.092026 48 H 5.788261 4.239818 2.811810 2.173071 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430179 0.000000 18 C 2.224395 1.367009 0.000000 19 C 7.737181 6.608787 5.702189 0.000000 20 C 3.595718 2.535386 1.474263 4.228013 0.000000 21 C 4.715845 3.024496 2.501965 3.721235 1.401023 22 C 5.973017 4.402427 3.774199 2.455032 2.421063 23 C 6.315455 5.195693 4.264010 1.438189 2.789824 24 C 5.539934 4.939135 3.765069 2.455071 2.421114 25 C 4.155732 3.758611 2.487181 3.722229 1.400411 26 C 3.860985 6.236255 5.759006 10.320546 6.777942 27 C 4.886908 7.252903 6.586077 10.598097 7.418774 28 C 6.136968 8.538052 7.936112 11.945530 8.800153 29 C 6.574755 8.974142 8.560846 12.969298 9.574362 30 C 5.854319 8.178842 7.946862 12.751100 9.092654 31 C 4.506351 6.813440 6.585458 11.491071 7.752122 32 H 6.800879 8.037314 7.141227 9.013058 7.248879 33 H 5.688396 7.593876 7.198678 11.309480 8.076890 34 H 2.491195 4.246895 3.230999 7.128079 3.831336 35 H 2.120782 4.258892 4.328608 9.803757 5.703586 36 H 3.488831 1.079870 2.209817 6.601256 2.936384 37 H 4.817883 2.735334 2.724639 4.588627 2.160752 38 H 6.861835 5.068753 4.649516 2.673377 3.405636 39 H 6.185383 5.879337 4.636422 2.673573 3.405785 40 H 3.776244 4.026901 2.685576 4.597741 2.150598 41 H 4.925206 7.181142 6.338198 9.865939 6.985555 42 H 7.639929 10.040906 9.638994 13.994487 10.647826 43 H 6.488011 8.719245 8.630688 13.625172 9.850527 44 H 3.343438 5.069803 4.941344 9.816583 6.062803 45 H 2.571064 3.922495 3.504859 8.052588 4.428588 46 H 2.756841 4.791517 4.174470 8.554369 5.069063 47 H 2.695344 4.495252 4.396345 9.427343 5.581745 48 H 3.437677 5.711962 5.399406 10.229697 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385904 0.000000 23 C 2.407084 1.399996 0.000000 24 C 2.791524 2.429039 1.399039 0.000000 25 C 2.417212 2.791922 2.407381 1.386984 0.000000 26 C 8.038006 9.086643 9.049305 7.956823 6.741819 27 C 8.739442 9.657790 9.424113 8.218132 7.125631 28 C 10.121346 11.043707 10.792445 9.568155 8.496067 29 C 10.854623 11.876056 11.753578 10.587629 9.435420 30 C 10.304827 11.423607 11.462393 10.392592 9.154808 31 C 8.941753 10.081652 10.176021 9.155122 7.888093 32 H 8.046946 8.502120 8.212996 7.427299 6.910956 33 H 9.087658 10.062060 10.127467 9.233816 8.167624 34 H 5.155834 6.042256 5.873870 4.758195 3.575786 35 H 6.797901 8.069527 8.394670 7.546003 6.169940 36 H 2.925126 4.245491 5.260939 5.279424 4.283084 37 H 1.084676 2.135905 3.386989 3.875988 3.403741 38 H 2.149442 1.084013 2.156705 3.409482 3.875892 39 H 3.875632 3.409648 2.155762 1.084135 2.150548 40 H 3.397603 3.875692 3.392194 2.145416 1.083807 41 H 8.327517 9.131204 8.763831 7.502766 6.511505 42 H 11.933962 12.945807 12.797244 11.611940 10.479928 43 H 11.012479 12.183306 12.307828 11.287187 10.017395 44 H 7.008376 8.169269 8.489515 7.733454 6.498772 45 H 5.362867 6.454509 6.741041 6.029466 4.847060 46 H 6.426082 7.411709 7.280811 6.125444 4.893992 47 H 6.781577 7.935114 8.076363 7.110674 5.798358 48 H 7.826094 8.926930 8.916279 7.805559 6.523692 26 27 28 29 30 26 C 0.000000 27 C 1.394308 0.000000 28 C 2.403683 1.386401 0.000000 29 C 2.824413 2.432387 1.385498 0.000000 30 C 2.444352 2.791726 2.382317 1.391308 0.000000 31 C 1.394864 2.381544 2.719024 2.393251 1.384753 32 H 5.535199 5.465469 6.248080 7.019008 7.073807 33 H 3.043948 3.536171 3.904345 3.882950 3.430454 34 H 3.199826 3.616747 5.002666 5.884031 5.639080 35 H 2.742753 4.021989 4.969537 5.021382 4.065673 36 H 7.287294 8.326874 9.605564 10.008248 9.166464 37 H 8.325592 9.165806 10.529708 11.146837 10.473323 38 H 10.060235 10.676380 12.062497 12.863417 12.364355 39 H 8.194050 8.273211 9.575179 10.689104 10.634295 40 H 5.933023 6.201070 7.551964 8.543266 8.355724 41 H 2.150735 1.082298 2.146976 3.405936 3.873867 42 H 3.907410 3.405824 2.145196 1.083297 2.165945 43 H 3.410184 3.874696 3.380871 2.166473 1.083593 44 H 2.745899 3.989601 4.916607 4.968199 4.034264 45 H 3.457220 4.471200 5.688336 6.113592 5.417333 46 H 3.347875 3.694856 4.801217 5.517533 5.290829 47 H 4.007744 4.731203 5.657086 5.990567 5.435915 48 H 2.667856 3.178071 3.938966 4.281582 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378949 0.000000 33 H 2.973315 4.165067 0.000000 34 H 4.434537 4.961614 4.921847 0.000000 35 H 2.796360 7.125490 4.722179 3.516453 0.000000 36 H 7.805185 8.858242 8.518538 5.287489 5.201748 37 H 9.091745 8.510899 9.252088 5.684447 6.804822 38 H 11.008835 9.269601 10.901815 7.066034 8.938559 39 H 9.469407 7.463996 9.520228 5.038937 8.088973 40 H 7.145264 6.518809 7.581585 2.785910 5.628704 41 H 3.371812 5.125748 4.124079 3.185473 4.516167 42 H 3.388282 7.777755 4.644945 6.937013 6.028188 43 H 2.134529 7.867331 3.944534 6.556891 4.533796 44 H 2.799171 5.164858 2.695432 3.630373 2.581203 45 H 4.098946 4.603503 3.799054 2.525074 3.094591 46 H 4.289061 7.318314 6.176294 2.625851 3.062905 47 H 4.442330 8.544995 6.759962 3.896211 2.514853 48 H 3.112245 7.776491 5.647161 3.726679 2.483831 36 37 38 39 40 36 H 0.000000 37 H 2.305656 0.000000 38 H 4.709565 2.464386 0.000000 39 H 6.293729 4.960061 4.302087 0.000000 40 H 4.752845 4.298037 4.959679 2.479373 0.000000 41 H 8.257910 8.866601 10.172793 7.453125 5.539449 42 H 11.070472 12.229936 13.937493 11.674443 9.568443 43 H 9.654949 11.095231 13.090807 11.583163 9.262622 44 H 5.955920 7.006950 8.971400 8.262445 6.071874 45 H 4.828330 5.471699 7.275512 6.601902 4.539518 46 H 5.804684 6.861797 8.439079 6.353423 4.008924 47 H 5.389016 6.970209 8.868713 7.527137 5.132233 48 H 6.710935 8.105864 9.918744 8.071037 5.680636 41 42 43 44 45 41 H 0.000000 42 H 4.286971 0.000000 43 H 4.956954 2.528992 0.000000 44 H 4.483808 5.965487 4.506055 0.000000 45 H 4.552334 7.169001 6.066408 1.778112 0.000000 46 H 3.523271 6.480634 6.127638 4.755689 4.377092 47 H 4.896193 6.911145 6.020610 4.916304 4.848346 48 H 3.517959 5.184235 4.622954 4.442777 4.751793 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776119 1.772860 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359400 0.0722540 0.0650710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8985379925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000718 0.000381 -0.000270 Rot= 1.000000 -0.000009 -0.000010 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2614 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222006 A.U. after 7 cycles NFock= 7 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 0.000007405 0.000004890 -0.000002052 2 9 0.000000652 -0.000002641 0.000002935 3 9 0.000003627 0.000002880 -0.000003369 4 8 0.000017033 -0.000000301 -0.000001923 5 7 -0.000027050 0.000009882 -0.000004388 6 7 0.000007911 0.000007719 0.000011995 7 7 0.000000800 -0.000011614 0.000005995 8 7 -0.000019102 0.000003277 0.000001656 9 7 -0.000014952 0.000006430 -0.000012864 10 6 0.000001445 0.000008458 -0.000007477 11 6 -0.000015265 -0.000011517 0.000011596 12 6 0.000015615 -0.000021503 -0.000014914 13 6 -0.000020949 0.000011776 -0.000000223 14 6 0.000025420 0.000009676 0.000004528 15 6 -0.000006945 -0.000000968 0.000003664 16 6 -0.000004073 -0.000018866 0.000004595 17 6 -0.000002530 -0.000009808 -0.000002350 18 6 0.000006470 0.000000465 0.000003568 19 6 0.000026195 -0.000005780 0.000018674 20 6 0.000003340 0.000000078 0.000000416 21 6 0.000005778 -0.000007451 -0.000008082 22 6 -0.000000355 0.000001649 -0.000014119 23 6 -0.000004106 -0.000001255 0.000000805 24 6 -0.000013365 0.000007559 0.000000167 25 6 0.000003654 0.000001386 0.000003979 26 6 0.000003455 -0.000001087 -0.000006487 27 6 0.000009554 -0.000005780 0.000003744 28 6 -0.000016776 0.000007241 0.000009572 29 6 0.000014934 0.000000823 -0.000013306 30 6 0.000002339 -0.000004205 0.000008882 31 6 -0.000007793 0.000008982 -0.000000223 32 1 -0.000001455 0.000004214 0.000002200 33 1 0.000002109 0.000007914 -0.000000949 34 1 0.000002340 -0.000004503 0.000003627 35 1 -0.000004999 0.000005740 -0.000001284 36 1 -0.000000435 -0.000003130 -0.000003016 37 1 -0.000001991 -0.000001627 0.000001698 38 1 0.000000787 -0.000002091 0.000001681 39 1 0.000003992 0.000000373 0.000000947 40 1 0.000003085 0.000000383 -0.000001396 41 1 -0.000001839 0.000006077 -0.000000104 42 1 -0.000001112 0.000000616 0.000003587 43 1 -0.000003870 -0.000000551 0.000000516 44 1 -0.000008334 0.000003313 -0.000008283 45 1 0.000000775 0.000000059 0.000004052 46 1 0.000003253 0.000002850 -0.000001599 47 1 0.000001394 -0.000005018 -0.000002439 48 1 0.000003935 -0.000005016 -0.000004233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027050 RMS 0.000008176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021054 RMS 0.000004788 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= -7.41D-08 DEPred=-8.18D-08 R= 9.06D-01 Trust test= 9.06D-01 RLast= 4.95D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00293 0.00306 0.00702 0.00917 Eigenvalues --- 0.01038 0.01103 0.01251 0.01444 0.01635 Eigenvalues --- 0.01776 0.01795 0.01871 0.02093 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02188 Eigenvalues --- 0.02204 0.02209 0.02216 0.02219 0.02233 Eigenvalues --- 0.02241 0.02261 0.02265 0.02267 0.02311 Eigenvalues --- 0.02378 0.02462 0.02508 0.02577 0.03031 Eigenvalues --- 0.03946 0.04513 0.04852 0.05023 0.05466 Eigenvalues --- 0.05616 0.05660 0.05871 0.05955 0.06650 Eigenvalues --- 0.07030 0.08231 0.08479 0.09382 0.12663 Eigenvalues --- 0.15534 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16022 0.16086 0.16336 0.16642 0.17529 Eigenvalues --- 0.18559 0.19515 0.20684 0.22029 0.22267 Eigenvalues --- 0.22601 0.22994 0.23279 0.23530 0.24013 Eigenvalues --- 0.24196 0.24591 0.24737 0.24798 0.24993 Eigenvalues --- 0.24999 0.25120 0.25201 0.25944 0.26024 Eigenvalues --- 0.26601 0.28242 0.29102 0.29529 0.30672 Eigenvalues --- 0.31018 0.33035 0.34054 0.34532 0.34580 Eigenvalues --- 0.34610 0.34645 0.34853 0.35085 0.35357 Eigenvalues --- 0.35433 0.35493 0.35541 0.35542 0.35574 Eigenvalues --- 0.35619 0.35769 0.35829 0.36074 0.36661 Eigenvalues --- 0.38258 0.39524 0.39936 0.41937 0.42541 Eigenvalues --- 0.42952 0.43439 0.44552 0.45805 0.46717 Eigenvalues --- 0.46800 0.46984 0.47054 0.47192 0.47351 Eigenvalues --- 0.47827 0.48171 0.49659 0.50092 0.52890 Eigenvalues --- 0.53290 0.53637 0.54222 0.56133 0.60191 Eigenvalues --- 0.64931 0.67905 1.30167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.32944118D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82364 0.36694 -0.16064 -0.06223 0.01216 RFO-DIIS coefs: 0.02012 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034203 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27726 -0.00001 0.00000 -0.00002 -0.00002 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 -0.00001 -0.00001 2.55785 R4 2.53932 0.00000 0.00001 0.00002 0.00003 2.53935 R5 2.65565 0.00002 0.00001 0.00004 0.00005 2.65570 R6 1.84135 0.00001 0.00000 0.00000 0.00001 1.84136 R7 2.54750 0.00002 0.00000 0.00003 0.00003 2.54753 R8 2.54214 -0.00001 -0.00000 -0.00002 -0.00002 2.54212 R9 2.73957 -0.00001 0.00001 -0.00001 -0.00000 2.73956 R10 2.49358 0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56915 -0.00001 0.00000 -0.00002 -0.00002 2.56913 R12 2.49547 0.00000 0.00001 -0.00000 0.00001 2.49548 R13 2.45978 -0.00001 0.00001 -0.00002 -0.00002 2.45976 R14 2.61012 -0.00000 0.00000 -0.00001 -0.00001 2.61012 R15 2.18813 -0.00002 0.00000 -0.00002 -0.00001 2.18812 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92941 -0.00002 -0.00000 -0.00006 -0.00006 2.92935 R19 2.06210 0.00001 -0.00000 0.00002 0.00002 2.06212 R20 2.06254 0.00000 -0.00000 0.00001 0.00001 2.06254 R21 2.94800 -0.00000 0.00002 -0.00004 -0.00002 2.94798 R22 2.87991 -0.00000 -0.00002 0.00000 -0.00002 2.87989 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84714 0.00001 -0.00000 0.00001 0.00001 2.84715 R25 2.06545 0.00001 -0.00000 0.00002 0.00002 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00001 -0.00001 2.06353 R27 2.06363 0.00000 0.00000 0.00001 0.00001 2.06364 R28 2.06414 0.00000 -0.00000 0.00001 0.00000 2.06414 R29 2.58327 0.00000 -0.00000 0.00001 0.00000 2.58328 R30 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04066 R31 2.78595 -0.00000 0.00001 -0.00001 -0.00001 2.78595 R32 2.71778 0.00001 -0.00000 0.00003 0.00003 2.71781 R33 2.64755 -0.00001 -0.00000 -0.00002 -0.00002 2.64753 R34 2.64639 -0.00000 -0.00001 -0.00001 -0.00001 2.64638 R35 2.61898 -0.00000 0.00001 -0.00001 -0.00000 2.61898 R36 2.04974 0.00000 -0.00000 0.00001 0.00001 2.04975 R37 2.64561 -0.00001 -0.00001 -0.00001 -0.00002 2.64559 R38 2.04849 0.00000 -0.00000 0.00001 0.00000 2.04849 R39 2.64380 -0.00000 -0.00000 -0.00000 -0.00001 2.64379 R40 2.62102 -0.00001 0.00001 -0.00001 -0.00000 2.62102 R41 2.04872 0.00000 -0.00000 0.00001 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00001 0.00000 2.04810 R43 2.63486 -0.00000 0.00000 0.00000 0.00000 2.63486 R44 2.63591 0.00000 -0.00001 0.00002 0.00000 2.63592 R45 2.61992 0.00000 -0.00001 -0.00000 -0.00001 2.61991 R46 2.04525 -0.00000 0.00000 -0.00001 -0.00001 2.04524 R47 2.61821 -0.00001 0.00000 -0.00002 -0.00001 2.61820 R48 2.62919 0.00001 -0.00000 0.00001 0.00001 2.62920 R49 2.04713 -0.00000 0.00000 -0.00001 -0.00001 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Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001641 0.000006 NO RMS Displacement 0.000342 0.000004 NO Predicted change in Energy=-2.066669D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963018 7.946430 6.663888 2 9 0 -2.012834 10.802403 2.890187 3 9 0 2.349127 9.532406 -0.058489 4 8 0 1.107202 8.410579 4.440499 5 7 0 1.134577 11.169495 5.057969 6 7 0 2.181992 10.899883 5.862699 7 7 0 2.703722 12.553089 4.414223 8 7 0 -0.482732 7.355741 6.490405 9 7 0 3.712180 4.226241 12.040715 10 6 0 3.095729 11.753704 5.441660 11 6 0 1.464301 12.151193 4.199366 12 6 0 -0.086647 10.392355 5.137578 13 6 0 -0.045004 9.172516 4.181959 14 6 0 -1.329957 8.307161 4.365450 15 6 0 -1.302707 7.078600 3.446307 16 6 0 -1.462843 7.860084 5.798085 17 6 0 -2.194738 7.255375 8.035138 18 6 0 -0.875886 7.013061 7.769371 19 6 0 2.937832 4.699382 11.321507 20 6 0 0.107545 6.424817 8.696881 21 6 0 -0.142492 6.373958 10.074462 22 6 0 0.780016 5.806023 10.938845 23 6 0 1.975673 5.286667 10.428324 24 6 0 2.241878 5.339692 9.055874 25 6 0 1.309758 5.906710 8.199509 26 6 0 0.060385 9.664806 2.743545 27 6 0 1.174623 9.354483 1.964910 28 6 0 1.264689 9.844457 0.671115 29 6 0 0.284917 10.642770 0.103373 30 6 0 -0.831579 10.958447 0.871188 31 6 0 -0.921446 10.467634 2.162918 32 1 0 4.075680 11.806059 5.894324 33 1 0 0.777806 12.535236 3.457131 34 1 0 0.976065 7.977016 5.303222 35 1 0 -2.195475 8.927110 4.118090 36 1 0 -2.751292 7.050612 8.937599 37 1 0 -1.056150 6.795671 10.479328 38 1 0 0.585250 5.769767 12.004603 39 1 0 3.170551 4.936023 8.668618 40 1 0 1.505053 5.945363 7.134141 41 1 0 1.965425 8.738098 2.372413 42 1 0 0.398013 11.004941 -0.911301 43 1 0 -1.631261 11.579056 0.484495 44 1 0 -0.934659 11.037881 4.903175 45 1 0 -0.171602 10.052077 6.171143 46 1 0 -0.414590 6.478547 3.655087 47 1 0 -2.190406 6.464076 3.610270 48 1 0 -1.282029 7.385315 2.398161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827033 0.000000 3 F 8.713470 5.416113 0.000000 4 O 4.661071 4.225980 4.800183 0.000000 5 N 5.455034 3.839301 5.507571 2.827302 0.000000 6 N 5.986310 5.142168 6.079341 3.061774 1.348094 7 N 7.641612 5.256756 5.408827 4.439589 2.188826 8 N 2.555548 5.213661 7.459579 2.800481 4.383182 9 N 9.343893 12.639377 13.281718 9.058581 10.178976 10 C 7.259310 5.788989 5.978563 4.016597 2.081979 11 C 6.584455 3.952676 5.076445 3.765349 1.345232 12 C 4.072552 2.988160 5.802725 2.416326 1.449714 13 C 4.022196 2.863138 4.882907 1.405336 2.479260 14 C 2.842504 2.978079 5.882867 2.440506 3.840113 15 C 3.723250 3.831482 5.625002 2.927499 5.027249 16 C 1.734242 4.173200 7.185209 2.958246 4.271599 17 C 1.717014 6.251801 9.557111 5.015848 5.938704 18 C 2.539565 6.281576 8.833074 4.119113 5.354401 19 C 8.188819 11.525759 12.377763 8.029476 9.184008 20 C 3.984561 7.574758 9.557108 4.802016 6.066996 21 C 4.696813 8.644253 10.902323 6.119731 7.056435 22 C 6.071812 9.876473 11.717055 7.008514 7.967261 23 C 6.755441 10.156527 11.319851 6.809342 8.009733 24 C 6.293459 9.271434 10.033044 5.658581 7.155136 25 C 4.977470 7.949612 9.078573 4.521123 6.131628 26 C 5.240503 2.369360 3.620396 2.355539 2.962185 27 C 6.417404 3.621117 2.346329 2.650290 3.586487 28 C 7.575575 4.072358 1.343764 4.035971 4.584446 29 C 7.801262 3.615450 2.349483 4.946664 5.054442 30 C 6.868090 2.344370 3.607600 4.794839 4.630275 31 C 5.548262 1.353557 4.062752 3.678894 3.619553 32 H 8.064256 6.863102 6.602004 4.738644 3.123266 33 H 6.733067 3.333438 4.883198 4.253035 2.134295 34 H 4.167579 4.768550 5.749129 0.974406 3.205807 35 H 2.834068 2.248961 6.201903 3.358337 4.123216 36 H 2.452973 7.154889 10.634997 6.079588 6.864161 37 H 4.417915 8.635057 11.407507 6.614793 7.302106 38 H 6.771359 10.730798 12.758797 8.028823 8.815585 39 H 7.120545 9.729962 9.897670 5.848671 7.485864 40 H 4.918238 7.346939 8.081662 3.673049 5.633764 41 H 6.582784 4.511761 2.586008 2.262917 3.716747 42 H 8.833714 4.506053 2.588918 5.989609 6.016792 43 H 7.290709 2.556588 4.508558 5.760936 5.360435 44 H 4.095292 2.295655 6.137411 3.359461 2.079187 45 H 3.531083 3.836378 6.740360 2.706471 2.047897 46 H 4.207380 4.672813 5.545704 2.581757 5.135464 47 H 3.481219 4.401265 6.594074 3.918211 5.940734 48 H 4.619199 3.528832 4.881642 3.306166 5.218676 6 7 8 9 10 6 N 0.000000 7 N 2.259065 0.000000 8 N 4.478361 6.440221 0.000000 9 N 9.222085 11.336523 7.628695 0.000000 10 C 1.319545 1.359526 5.766050 10.029469 0.000000 11 C 2.201711 1.320549 5.660050 11.372976 2.088743 12 C 2.435181 3.602523 3.347843 10.005266 3.474659 13 C 3.281492 4.363223 2.970051 10.017091 4.256005 14 C 4.614948 5.856693 2.477584 10.049216 5.711706 15 C 5.708264 6.852618 3.164760 10.351275 6.721925 16 C 4.746511 6.426479 1.301648 8.885725 6.005655 17 C 6.095711 8.072900 2.308081 7.753192 7.412836 18 C 5.300321 7.400171 1.381214 6.860109 6.608000 19 C 8.295547 10.461649 6.488147 1.157902 9.184825 20 C 5.688773 7.914355 2.466492 5.385940 6.922626 21 C 6.605011 8.849910 3.731638 4.830873 7.803243 22 C 7.326678 9.580931 4.876963 3.508193 8.423567 23 C 7.238488 9.460463 5.082522 2.596105 8.242810 24 C 6.412151 8.590188 4.250834 3.508680 7.411556 25 C 5.581510 7.774695 2.869451 4.832232 6.706919 26 C 3.969352 4.256827 4.434605 11.373257 4.566907 27 C 4.312286 4.309102 5.217461 11.587058 4.640549 28 C 5.376608 4.839252 6.565922 12.915973 5.454909 29 C 6.069171 5.299374 7.224128 13.979202 6.134504 30 C 5.830971 5.253031 6.684070 13.810383 6.078272 31 C 4.848355 4.749668 5.348223 12.569660 5.342455 32 H 2.099574 2.151981 6.398419 9.765443 1.080718 33 H 3.229995 2.150696 6.133260 12.301538 3.149906 34 H 3.210985 4.971475 1.980776 8.182203 4.333073 35 H 5.108592 6.102258 3.321230 10.943790 6.143152 36 H 6.972029 8.971921 3.350854 7.706028 8.278183 37 H 6.974481 9.168969 4.068660 5.637098 8.197456 38 H 8.160310 10.397848 5.836289 3.487330 9.229422 39 H 6.664688 8.737134 4.893478 3.488293 7.543185 40 H 5.159659 7.245468 2.520883 5.648119 6.255524 41 H 4.111241 4.389558 4.986205 10.811293 4.448791 42 H 7.005761 6.006185 8.299255 14.989636 6.942509 43 H 6.627763 5.931575 7.431451 14.702464 6.851892 44 H 3.263930 3.971492 4.035058 10.905779 4.128728 45 H 2.520579 4.196346 2.732940 9.136520 3.755414 46 H 5.582472 6.870242 2.968693 9.613629 6.583424 47 H 6.623268 7.853338 3.465025 10.531896 7.699181 48 H 6.029482 6.830564 4.169678 11.309320 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.525706 0.000000 13 C 3.339284 1.550145 0.000000 14 C 4.755212 2.547555 1.560004 0.000000 15 C 5.827061 3.914099 2.550978 1.534578 0.000000 16 C 5.434858 2.956785 2.518850 1.506645 2.483389 17 C 7.216006 4.762410 4.810798 3.914168 4.678070 18 C 6.679956 4.355326 4.268857 3.669817 4.344578 19 C 10.412765 8.932995 8.937527 8.922826 9.255357 20 C 7.406741 5.333639 5.287499 4.936692 5.475836 21 C 8.394938 6.365804 6.524034 6.143303 6.765727 22 C 9.281703 7.445821 7.594040 7.342833 7.880058 23 C 9.283488 7.636309 7.628895 7.537176 7.918799 24 C 8.401598 6.804740 6.608738 6.600300 6.859675 25 C 7.417452 5.607707 5.351783 5.237391 5.548985 26 C 3.205077 2.506460 1.523972 2.531171 3.006718 27 C 3.591419 3.568445 2.536909 3.623865 3.675778 28 C 4.220123 4.698467 3.806945 4.769023 4.684355 29 C 4.521443 5.054106 4.348029 5.121346 5.138002 30 C 4.215505 4.367776 3.843105 4.414473 4.680429 31 C 3.559956 3.090495 2.553822 3.112181 3.643898 32 H 3.132300 4.460514 5.181484 6.618206 7.567609 33 H 1.081516 2.857117 3.536987 4.810855 5.839823 34 H 4.345185 2.643985 1.931071 2.511204 3.073774 35 H 4.878040 2.762871 2.165370 1.092998 2.159934 36 H 8.138673 5.719068 5.868780 4.950116 5.679214 37 H 8.629728 6.512324 6.806517 6.303894 7.043027 38 H 10.120131 8.305167 8.553927 8.274239 8.861256 39 H 8.657031 7.269742 6.958289 7.080706 7.202307 40 H 6.864903 5.127916 4.640321 4.613136 4.771569 41 H 3.903601 3.820170 2.739526 3.875235 3.819407 42 H 5.345071 6.099106 5.430962 6.173168 6.107155 43 H 4.869303 5.044331 4.688164 5.085066 5.397627 44 H 2.736753 1.091225 2.188886 2.811093 4.234835 45 H 3.312155 1.091450 2.178649 2.765330 4.188759 46 H 6.000449 4.198002 2.769776 2.164796 1.091973 47 H 6.785810 4.710610 3.502175 2.169708 1.092032 48 H 5.787941 4.239768 2.811806 2.173090 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430175 0.000000 18 C 2.224396 1.367011 0.000000 19 C 7.737194 6.608827 5.702212 0.000000 20 C 3.595710 2.535397 1.474260 4.228039 0.000000 21 C 4.715857 3.024476 2.501952 3.721252 1.401012 22 C 5.973023 4.402419 3.774191 2.455047 2.421058 23 C 6.315456 5.195717 4.264019 1.438203 2.789835 24 C 5.539904 4.939161 3.765064 2.455085 2.421105 25 C 4.155698 3.758645 2.487182 3.722249 1.400404 26 C 3.861018 6.236337 5.759105 10.320687 6.778051 27 C 4.886991 7.253035 6.586244 10.598339 7.418965 28 C 6.137018 8.538139 7.936253 11.945797 8.800332 29 C 6.574781 8.974187 8.560945 12.969516 9.574496 30 C 5.854286 8.178822 7.946884 12.751217 9.092702 31 C 4.506314 6.813431 6.585474 11.491150 7.752153 32 H 6.801118 8.038031 7.141893 9.014093 7.249702 33 H 5.688375 7.594149 7.198926 11.309940 8.077218 34 H 2.491352 4.247130 3.231226 7.128196 3.831523 35 H 2.120772 4.258869 4.328597 9.803762 5.703569 36 H 3.488824 1.079868 2.209822 6.601320 2.936412 37 H 4.817926 2.735284 2.724632 4.588636 2.160749 38 H 6.861849 5.068729 4.649504 2.673384 3.405629 39 H 6.185341 5.879372 4.636420 2.673570 3.405776 40 H 3.776191 4.026957 2.685585 4.597756 2.150596 41 H 4.925359 7.181356 6.338451 9.866260 6.985835 42 H 7.639945 10.040935 9.639087 13.994726 10.647961 43 H 6.487939 8.719170 8.630662 13.625247 9.850529 44 H 3.343386 5.069945 4.941428 9.816707 6.062900 45 H 2.571246 3.922894 3.505135 8.052713 4.428803 46 H 2.756795 4.791370 4.174426 8.554423 5.069043 47 H 2.695315 4.495067 4.396302 9.427415 5.581733 48 H 3.437671 5.711867 5.399391 10.229740 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385903 0.000000 23 C 2.407082 1.399985 0.000000 24 C 2.791496 2.429009 1.399034 0.000000 25 C 2.417189 2.791904 2.407388 1.386982 0.000000 26 C 8.038233 9.086860 9.049435 7.956823 6.741792 27 C 8.739746 9.658095 9.424341 8.218233 7.125702 28 C 10.121634 11.044009 10.792687 9.568281 8.496152 29 C 10.854863 11.876308 11.753770 10.587710 9.435464 30 C 10.304981 11.423766 11.462487 10.392576 9.154762 31 C 8.941895 10.081790 10.176083 9.155067 7.888012 32 H 8.048245 8.503471 8.213992 7.427794 6.911332 33 H 9.088309 10.062721 10.127891 9.233920 8.167648 34 H 5.156132 6.042507 5.873999 4.758168 3.575751 35 H 6.797919 8.069537 8.394663 7.545952 6.169883 36 H 2.925091 4.245483 5.260985 5.279487 4.283155 37 H 1.084679 2.135899 3.386981 3.875962 3.403726 38 H 2.149441 1.084015 2.156691 3.409455 3.875875 39 H 3.875604 3.409617 2.155748 1.084135 2.150546 40 H 3.397585 3.875676 3.392198 2.145415 1.083809 41 H 8.327907 9.131594 8.764142 7.502949 6.511659 42 H 11.934201 12.946066 12.797452 11.612040 10.479986 43 H 11.012581 12.183415 12.307879 11.287135 10.017312 44 H 7.008703 8.169563 8.489627 7.733347 6.498626 45 H 5.363330 6.454885 6.741181 6.029357 4.846934 46 H 6.425990 7.411646 7.280843 6.125546 4.894092 47 H 6.781435 7.935014 8.076408 7.110836 5.798527 48 H 7.826046 8.926896 8.916304 7.805616 6.523747 26 27 28 29 30 26 C 0.000000 27 C 1.394309 0.000000 28 C 2.403662 1.386396 0.000000 29 C 2.824417 2.432402 1.385492 0.000000 30 C 2.444346 2.791733 2.382298 1.391314 0.000000 31 C 1.394866 2.381557 2.719010 2.393264 1.384753 32 H 5.534887 5.465039 6.247517 7.018422 7.073297 33 H 3.043562 3.535728 3.903746 3.882276 3.429794 34 H 3.199852 3.616790 5.002705 5.884077 5.639099 35 H 2.742713 4.021988 4.969497 5.021333 4.065577 36 H 7.287375 8.327005 9.605646 10.008282 9.166431 37 H 8.325919 9.166198 10.530073 11.147156 10.473562 38 H 10.060517 10.676749 12.062864 12.863733 12.364576 39 H 8.193963 8.273224 9.575234 10.689119 10.634217 40 H 5.932846 6.200987 7.551915 8.543188 8.355564 41 H 2.150745 1.082293 2.146969 3.405939 3.873868 42 H 3.907410 3.405837 2.145202 1.083292 2.165946 43 H 3.410179 3.874705 3.380856 2.166478 1.083595 44 H 2.745806 3.989523 4.916475 4.968056 4.034087 45 H 3.457200 4.471170 5.688265 6.113523 5.417251 46 H 3.347948 3.695038 4.801398 5.517675 5.290887 47 H 4.007736 4.731288 5.657146 5.990579 5.435840 48 H 2.667854 3.178123 3.939015 4.281633 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378561 0.000000 33 H 2.972781 4.165043 0.000000 34 H 4.434550 4.961712 4.921862 0.000000 35 H 2.796258 7.125359 4.721847 3.516516 0.000000 36 H 7.805170 8.859082 8.518871 5.287731 5.201715 37 H 9.091982 8.512457 9.252959 5.684852 6.804884 38 H 11.009035 9.271215 10.902656 7.066342 8.938586 39 H 9.469282 7.464138 9.520129 5.038780 8.088901 40 H 7.145061 6.518667 7.581274 2.785625 5.628614 41 H 3.371826 5.125370 4.123749 3.185549 4.516215 42 H 3.388288 7.777118 4.644270 6.937058 6.028129 43 H 2.134526 7.866827 3.943914 6.556903 4.533670 44 H 2.798994 5.164878 2.695487 3.630399 2.580963 45 H 4.098881 4.603530 3.799120 2.525135 3.094615 46 H 4.289089 7.318408 6.176122 2.625962 3.062904 47 H 4.442247 8.545029 6.759639 3.896359 2.514844 48 H 3.112241 7.776322 5.646771 3.726725 2.483882 36 37 38 39 40 36 H 0.000000 37 H 2.305522 0.000000 38 H 4.709521 2.464373 0.000000 39 H 6.293812 4.960037 4.302058 0.000000 40 H 4.752947 4.298030 4.959664 2.479369 0.000000 41 H 8.258129 8.867075 10.173247 7.453208 5.539438 42 H 11.070486 12.230249 13.937815 11.674485 9.568386 43 H 9.654855 11.095414 13.090975 11.583055 9.262438 44 H 5.956093 7.007467 8.971813 8.262202 6.071503 45 H 4.828754 5.472391 7.276006 6.601620 4.539124 46 H 5.804512 6.861664 8.438984 6.353591 4.009131 47 H 5.388789 6.969968 8.868548 7.527397 5.132558 48 H 6.710812 8.105798 9.918692 8.071130 5.680739 41 42 43 44 45 41 H 0.000000 42 H 4.286973 0.000000 43 H 4.956957 2.528993 0.000000 44 H 4.483775 5.965336 4.505869 0.000000 45 H 4.552338 7.168921 6.066320 1.778147 0.000000 46 H 3.523535 6.480777 6.127653 4.755599 4.377180 47 H 4.896366 6.911149 6.020476 4.916116 4.848443 48 H 3.518045 5.184281 4.622936 4.442634 4.751849 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776103 1.772862 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359541 0.0722513 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988880997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000315 -0.000028 0.000084 Rot= 1.000000 0.000002 -0.000004 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=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 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2916 913. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222008 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 -0.000002242 -0.000007997 -0.000003192 2 9 -0.000003793 0.000001919 0.000000002 3 9 -0.000003066 0.000004116 0.000002914 4 8 0.000004048 0.000004928 0.000000476 5 7 -0.000022175 0.000000323 0.000009610 6 7 0.000004732 0.000003026 -0.000003908 7 7 -0.000006513 -0.000002422 0.000010632 8 7 -0.000005282 -0.000001442 -0.000003475 9 7 -0.000001781 0.000001907 -0.000003193 10 6 0.000008457 0.000008980 0.000000210 11 6 -0.000001928 -0.000006863 -0.000004366 12 6 0.000007672 0.000003529 -0.000004591 13 6 -0.000007441 -0.000007713 0.000007716 14 6 0.000011276 0.000009024 0.000002338 15 6 -0.000007187 -0.000003043 -0.000000592 16 6 0.000002544 -0.000000449 0.000003712 17 6 0.000001697 0.000002941 0.000002544 18 6 0.000001168 -0.000005612 -0.000001842 19 6 0.000003671 0.000001063 0.000003430 20 6 -0.000000674 0.000000487 -0.000002803 21 6 0.000001469 -0.000004904 0.000001527 22 6 -0.000005710 0.000002821 -0.000004135 23 6 0.000006332 -0.000003595 0.000001884 24 6 -0.000006057 0.000004662 -0.000003518 25 6 0.000008270 -0.000000757 -0.000000334 26 6 0.000003677 -0.000002448 -0.000007986 27 6 0.000000076 -0.000001617 0.000006087 28 6 0.000002306 0.000003521 -0.000005249 29 6 0.000003855 0.000001242 -0.000002355 30 6 -0.000000406 -0.000000964 0.000005813 31 6 -0.000001204 0.000001566 -0.000007605 32 1 -0.000001969 0.000002931 0.000003164 33 1 -0.000000541 0.000003815 0.000000098 34 1 -0.000002009 0.000000281 -0.000002012 35 1 0.000000600 -0.000000456 -0.000000480 36 1 -0.000000980 -0.000002500 -0.000001953 37 1 0.000000029 -0.000002674 0.000000455 38 1 -0.000000180 -0.000001629 0.000000953 39 1 0.000003909 0.000000771 -0.000000198 40 1 0.000002994 -0.000000284 0.000000515 41 1 -0.000000187 0.000003133 0.000001850 42 1 0.000000568 0.000001062 0.000001468 43 1 -0.000002439 -0.000000404 0.000000915 44 1 -0.000005829 -0.000002438 0.000000153 45 1 -0.000002704 -0.000002854 0.000000104 46 1 0.000005538 0.000000412 -0.000000284 47 1 0.000004555 -0.000002296 -0.000001953 48 1 0.000002853 -0.000003097 -0.000002540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022175 RMS 0.000004350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009931 RMS 0.000002377 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.83D-08 DEPred=-2.07D-08 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.14D-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 0.00290 0.00317 0.00684 0.00801 Eigenvalues --- 0.00990 0.01116 0.01260 0.01416 0.01629 Eigenvalues --- 0.01760 0.01794 0.01873 0.02094 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02199 Eigenvalues --- 0.02209 0.02211 0.02215 0.02219 0.02233 Eigenvalues --- 0.02244 0.02261 0.02266 0.02274 0.02372 Eigenvalues --- 0.02389 0.02470 0.02508 0.02675 0.03150 Eigenvalues --- 0.04412 0.04658 0.04863 0.05018 0.05499 Eigenvalues --- 0.05603 0.05664 0.05869 0.06360 0.06675 Eigenvalues --- 0.07032 0.08315 0.08495 0.09461 0.12654 Eigenvalues --- 0.15376 0.15812 0.15956 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16014 0.16029 0.16237 0.16788 0.17266 Eigenvalues --- 0.18737 0.19402 0.20714 0.22010 0.22172 Eigenvalues --- 0.22532 0.22932 0.23279 0.23535 0.23937 Eigenvalues --- 0.24204 0.24613 0.24710 0.24809 0.24993 Eigenvalues --- 0.25020 0.25122 0.25290 0.25944 0.25982 Eigenvalues --- 0.27577 0.28791 0.29123 0.29524 0.30657 Eigenvalues --- 0.31400 0.33049 0.34484 0.34540 0.34572 Eigenvalues --- 0.34641 0.34720 0.34856 0.35102 0.35360 Eigenvalues --- 0.35416 0.35493 0.35540 0.35550 0.35597 Eigenvalues --- 0.35610 0.35762 0.35793 0.36077 0.36727 Eigenvalues --- 0.38344 0.39763 0.39914 0.41938 0.42531 Eigenvalues --- 0.42961 0.43424 0.45108 0.45798 0.46549 Eigenvalues --- 0.46726 0.46908 0.47055 0.47259 0.47645 Eigenvalues --- 0.47765 0.48121 0.49981 0.50951 0.52627 Eigenvalues --- 0.53513 0.53701 0.54528 0.56193 0.60138 Eigenvalues --- 0.64839 0.67534 1.29703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.27126325D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.26182 -0.21267 -0.04916 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025101 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00001 -0.00000 -0.00001 3.27723 R2 3.24469 0.00000 -0.00000 0.00001 0.00000 3.24469 R3 2.55785 0.00000 -0.00001 0.00001 0.00000 2.55785 R4 2.53935 -0.00000 0.00001 -0.00001 0.00001 2.53935 R5 2.65570 -0.00000 0.00002 0.00000 0.00002 2.65572 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54753 0.00001 0.00001 0.00001 0.00002 2.54755 R8 2.54212 0.00000 -0.00001 0.00000 -0.00001 2.54211 R9 2.73956 -0.00000 0.00000 -0.00001 -0.00000 2.73956 R10 2.49358 0.00000 -0.00000 0.00001 0.00000 2.49358 R11 2.56913 -0.00001 -0.00000 -0.00001 -0.00002 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00001 2.49548 R13 2.45976 -0.00001 -0.00001 -0.00001 -0.00001 2.45975 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00001 2.61011 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00001 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00002 -0.00001 -0.00003 2.92932 R19 2.06212 0.00000 0.00001 0.00000 0.00001 2.06213 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94798 -0.00001 -0.00001 -0.00002 -0.00003 2.94795 R22 2.87989 0.00001 -0.00001 0.00002 0.00001 2.87990 R23 2.89993 0.00000 -0.00001 0.00002 0.00001 2.89994 R24 2.84715 0.00000 0.00000 0.00000 0.00000 2.84715 R25 2.06547 0.00000 0.00001 0.00000 0.00001 2.06548 R26 2.06353 0.00000 -0.00000 0.00001 0.00000 2.06353 R27 2.06364 -0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00001 2.58328 R30 2.04066 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71781 -0.00000 0.00001 -0.00000 0.00001 2.71782 R33 2.64753 0.00000 -0.00001 0.00000 -0.00000 2.64753 R34 2.64638 0.00000 -0.00001 0.00001 0.00000 2.64638 R35 2.61898 -0.00000 0.00000 -0.00001 -0.00001 2.61897 R36 2.04975 0.00000 0.00000 -0.00000 0.00000 2.04975 R37 2.64559 0.00000 -0.00001 0.00001 -0.00000 2.64558 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62102 -0.00000 0.00000 -0.00001 -0.00001 2.62101 R41 2.04872 0.00000 -0.00000 0.00001 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63486 -0.00000 0.00000 -0.00001 -0.00001 2.63486 R44 2.63592 0.00001 0.00000 0.00001 0.00001 2.63592 R45 2.61991 0.00000 -0.00001 0.00001 0.00000 2.61991 R46 2.04524 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61820 -0.00000 -0.00000 -0.00000 -0.00001 2.61819 R48 2.62920 0.00000 0.00000 0.00001 0.00001 2.62921 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61680 -0.00000 0.00000 -0.00001 -0.00001 2.61680 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00001 -0.00000 1.56240 A2 1.86898 -0.00000 0.00001 -0.00000 0.00000 1.86898 A3 1.91401 -0.00001 0.00000 -0.00003 -0.00002 1.91398 A4 2.11124 0.00001 -0.00001 0.00002 0.00001 2.11125 A5 2.25586 0.00000 0.00000 -0.00000 0.00000 2.25586 A6 1.79070 0.00001 -0.00001 0.00003 0.00002 1.79072 A7 1.78712 0.00001 -0.00000 0.00002 0.00002 1.78713 A8 1.95444 0.00000 0.00000 0.00001 0.00001 1.95446 A9 2.00637 -0.00001 0.00001 -0.00003 -0.00002 2.00636 A10 2.12421 0.00000 0.00000 0.00001 0.00001 2.12422 A11 2.15258 0.00000 -0.00001 0.00002 0.00001 2.15259 A12 1.92655 0.00000 0.00000 0.00000 0.00001 1.92656 A13 2.14312 0.00000 0.00001 0.00002 0.00003 2.14315 A14 2.21348 -0.00000 -0.00002 -0.00003 -0.00004 2.21344 A15 1.94481 0.00000 0.00001 0.00002 0.00003 1.94484 A16 1.90258 0.00000 -0.00001 0.00003 0.00002 1.90260 A17 1.85949 -0.00000 -0.00001 -0.00000 -0.00001 1.85947 A18 1.93260 -0.00000 -0.00001 -0.00001 -0.00003 1.93258 A19 1.91828 -0.00000 0.00002 -0.00003 -0.00001 1.91827 A20 1.90430 0.00000 0.00001 -0.00001 0.00000 1.90430 A21 1.91268 -0.00000 0.00001 -0.00002 -0.00001 1.91267 A22 1.93150 0.00000 -0.00001 0.00002 0.00002 1.93152 A23 1.86720 -0.00000 -0.00000 -0.00000 -0.00000 1.86720 A24 1.91971 -0.00000 -0.00000 -0.00002 -0.00003 1.91968 A25 1.90659 0.00000 -0.00000 0.00002 0.00002 1.90661 A26 1.92535 0.00000 0.00001 0.00000 0.00001 1.92536 A27 1.93801 0.00000 0.00001 0.00001 0.00002 1.93803 A28 1.92740 0.00000 0.00001 0.00000 0.00002 1.92742 A29 1.88704 -0.00000 -0.00001 0.00000 -0.00000 1.88704 A30 1.91085 -0.00000 -0.00001 -0.00003 -0.00004 1.91081 A31 1.90986 0.00000 -0.00000 0.00001 0.00001 1.90987 A32 1.88984 0.00000 -0.00001 0.00000 -0.00000 1.88984 A33 1.91756 -0.00000 0.00000 -0.00003 -0.00002 1.91754 A34 1.92426 0.00000 0.00000 0.00002 0.00002 1.92428 A35 1.92866 0.00000 0.00000 0.00003 0.00003 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89903 -0.00000 -0.00001 -0.00002 -0.00002 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98789 0.00000 -0.00000 0.00000 0.00000 1.98789 A40 2.13677 0.00000 -0.00001 0.00002 0.00001 2.13678 A41 2.15834 -0.00000 0.00001 -0.00002 -0.00001 2.15832 A42 1.92598 -0.00000 -0.00000 0.00001 0.00001 1.92599 A43 2.10962 -0.00000 -0.00000 -0.00001 -0.00001 2.10960 A44 2.24733 0.00000 0.00000 0.00001 0.00001 2.24734 A45 1.99397 -0.00000 -0.00000 -0.00001 -0.00001 1.99396 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20431 0.00000 0.00001 0.00001 0.00001 2.20433 A48 2.11069 -0.00000 0.00000 -0.00001 -0.00001 2.11069 A49 2.09075 0.00000 0.00000 0.00001 0.00002 2.09076 A50 2.08174 -0.00000 -0.00000 -0.00001 -0.00001 2.08173 A51 2.10522 0.00000 0.00000 0.00001 0.00001 2.10523 A52 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A53 2.07969 -0.00000 -0.00000 -0.00001 -0.00002 2.07967 A54 2.08641 0.00000 0.00000 0.00000 0.00001 2.08642 A55 2.10285 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00001 0.00000 0.00001 2.09022 A58 2.09142 0.00000 0.00000 0.00000 0.00001 2.09142 A59 2.10154 -0.00000 -0.00001 -0.00001 -0.00002 2.10153 A60 2.08670 0.00000 0.00000 0.00001 0.00001 2.08671 A61 2.09358 -0.00000 -0.00000 -0.00001 -0.00001 2.09357 A62 2.10290 -0.00000 -0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08359 0.00000 -0.00000 0.00001 0.00001 2.08361 A65 2.09486 -0.00000 0.00000 -0.00001 -0.00001 2.09486 A66 2.10651 -0.00001 0.00001 -0.00002 -0.00001 2.10650 A67 2.12956 0.00001 -0.00001 0.00001 0.00000 2.12956 A68 2.04670 -0.00000 0.00000 0.00000 0.00001 2.04671 A69 2.08794 -0.00000 -0.00001 -0.00000 -0.00001 2.08793 A70 2.09485 -0.00000 0.00001 -0.00001 0.00000 2.09486 A71 2.10038 0.00000 -0.00000 0.00001 0.00001 2.10039 A72 2.06809 0.00000 -0.00000 -0.00000 -0.00000 2.06808 A73 2.07374 -0.00000 -0.00001 -0.00000 -0.00001 2.07373 A74 2.14135 0.00000 0.00001 0.00000 0.00002 2.14137 A75 2.06244 -0.00000 -0.00001 -0.00000 -0.00001 2.06243 A76 2.09743 -0.00000 0.00001 0.00000 0.00001 2.09744 A77 2.12331 0.00000 -0.00000 0.00000 0.00000 2.12331 A78 2.07882 0.00000 0.00000 0.00000 0.00001 2.07883 A79 2.12378 0.00000 -0.00000 0.00001 0.00000 2.12379 A80 2.08059 -0.00000 -0.00000 -0.00001 -0.00001 2.08057 A81 2.07858 0.00000 0.00000 0.00001 0.00001 2.07859 A82 2.05542 -0.00000 0.00000 -0.00001 -0.00000 2.05542 A83 2.14912 -0.00000 -0.00000 -0.00000 -0.00001 2.14911 A84 3.14143 0.00000 -0.00001 0.00002 0.00001 3.14144 A85 3.14202 0.00000 0.00001 0.00002 0.00003 3.14205 D1 -0.00037 0.00000 -0.00004 0.00010 0.00006 -0.00030 D2 3.12103 0.00000 -0.00001 -0.00004 -0.00005 3.12098 D3 0.00726 -0.00000 0.00004 -0.00010 -0.00006 0.00720 D4 -3.11238 -0.00000 -0.00000 -0.00003 -0.00004 -3.11242 D5 1.23379 -0.00000 0.00000 0.00009 0.00009 1.23388 D6 -0.88628 0.00000 0.00000 0.00012 0.00012 -0.88616 D7 -2.98433 0.00000 -0.00000 0.00011 0.00011 -2.98423 D8 0.00624 0.00000 -0.00001 0.00008 0.00007 0.00631 D9 3.08462 0.00000 -0.00010 0.00000 -0.00010 3.08452 D10 -0.00750 -0.00000 0.00001 -0.00010 -0.00009 -0.00760 D11 -3.14062 -0.00000 0.00001 -0.00003 -0.00001 -3.14063 D12 -3.07909 -0.00000 0.00012 -0.00002 0.00010 -3.07900 D13 0.07097 0.00000 0.00012 0.00006 0.00018 0.07115 D14 -1.57300 0.00000 -0.00002 0.00005 0.00003 -1.57297 D15 2.57203 0.00000 0.00001 0.00002 0.00003 2.57206 D16 0.51929 0.00000 0.00000 0.00002 0.00003 0.51932 D17 1.49170 -0.00000 -0.00013 -0.00005 -0.00018 1.49152 D18 -0.64645 -0.00000 -0.00011 -0.00007 -0.00018 -0.64663 D19 -2.69919 -0.00000 -0.00011 -0.00007 -0.00018 -2.69937 D20 -0.00317 -0.00000 0.00000 -0.00004 -0.00003 -0.00320 D21 3.13167 -0.00000 -0.00000 -0.00003 -0.00004 3.13163 D22 -0.00113 -0.00000 0.00001 -0.00002 -0.00002 -0.00114 D23 -3.13584 -0.00000 0.00001 -0.00003 -0.00002 -3.13586 D24 0.00511 0.00000 -0.00001 0.00008 0.00007 0.00517 D25 3.13780 -0.00000 -0.00001 -0.00001 -0.00002 3.13778 D26 -0.00664 -0.00000 0.00002 -0.00006 -0.00004 -0.00668 D27 -3.12775 0.00000 -0.00000 0.00007 0.00007 -3.12768 D28 0.01259 -0.00000 0.00000 -0.00002 -0.00001 0.01258 D29 3.14111 0.00000 -0.00000 0.00002 0.00002 3.14113 D30 0.94681 -0.00000 0.00003 -0.00020 -0.00017 0.94664 D31 3.07396 -0.00000 0.00002 -0.00020 -0.00018 3.07378 D32 -1.09362 -0.00000 0.00003 -0.00020 -0.00017 -1.09379 D33 3.06760 0.00000 0.00000 -0.00015 -0.00015 3.06746 D34 -1.08843 0.00000 -0.00000 -0.00015 -0.00015 -1.08858 D35 1.02717 0.00000 0.00000 -0.00015 -0.00014 1.02703 D36 -1.11037 -0.00000 0.00002 -0.00019 -0.00017 -1.11054 D37 1.01678 -0.00000 0.00002 -0.00019 -0.00017 1.01661 D38 3.13238 -0.00000 0.00002 -0.00019 -0.00017 3.13222 D39 -1.00908 0.00000 0.00001 -0.00003 -0.00002 -1.00911 D40 1.11402 -0.00000 0.00002 -0.00006 -0.00005 1.11398 D41 -3.10444 -0.00000 0.00001 -0.00006 -0.00005 -3.10448 D42 -3.12500 0.00000 0.00001 -0.00001 0.00000 -3.12500 D43 -1.00189 0.00000 0.00001 -0.00004 -0.00003 -1.00192 D44 1.06283 0.00000 0.00001 -0.00003 -0.00002 1.06281 D45 1.05385 0.00000 0.00001 -0.00002 -0.00001 1.05384 D46 -3.10622 -0.00000 0.00002 -0.00005 -0.00004 -3.10626 D47 -1.04150 -0.00000 0.00001 -0.00005 -0.00003 -1.04153 D48 -0.02135 0.00000 -0.00002 0.00007 0.00004 -0.02130 D49 -3.13112 0.00000 -0.00000 0.00008 0.00008 -3.13104 D50 2.04768 0.00000 -0.00002 0.00005 0.00004 2.04772 D51 -1.06209 0.00000 0.00000 0.00007 0.00007 -1.06202 D52 -2.12333 -0.00000 -0.00002 0.00004 0.00002 -2.12331 D53 1.05008 -0.00000 0.00000 0.00006 0.00006 1.05014 D54 1.01300 -0.00000 0.00006 -0.00014 -0.00008 1.01292 D55 3.10697 -0.00000 0.00006 -0.00015 -0.00009 3.10688 D56 -1.08266 0.00000 0.00006 -0.00012 -0.00006 -1.08273 D57 -1.11975 -0.00000 0.00004 -0.00013 -0.00009 -1.11984 D58 0.97421 -0.00000 0.00004 -0.00014 -0.00010 0.97411 D59 3.06777 0.00000 0.00004 -0.00011 -0.00007 3.06770 D60 3.09474 -0.00000 0.00005 -0.00012 -0.00007 3.09467 D61 -1.09448 -0.00000 0.00005 -0.00013 -0.00008 -1.09456 D62 0.99907 0.00000 0.00005 -0.00010 -0.00005 0.99903 D63 2.35106 0.00000 -0.00007 0.00017 0.00010 2.35116 D64 -0.81272 -0.00000 -0.00004 0.00002 -0.00002 -0.81274 D65 -1.79303 0.00000 -0.00005 0.00017 0.00011 -1.79292 D66 1.32637 0.00000 -0.00003 0.00002 -0.00001 1.32636 D67 0.28805 0.00000 -0.00006 0.00016 0.00010 0.28815 D68 -2.87573 -0.00000 -0.00004 0.00001 -0.00002 -2.87575 D69 -0.01263 0.00000 -0.00003 0.00009 0.00006 -0.01258 D70 -3.14011 0.00000 -0.00002 0.00005 0.00003 -3.14008 D71 3.10480 0.00000 0.00001 0.00001 0.00003 3.10482 D72 -0.02267 -0.00000 0.00002 -0.00002 -0.00000 -0.02268 D73 2.86022 0.00000 0.00011 0.00019 0.00030 2.86052 D74 -0.28258 0.00000 0.00011 0.00019 0.00030 -0.28228 D75 -0.29616 0.00000 0.00010 0.00023 0.00033 -0.29583 D76 2.84423 0.00000 0.00010 0.00023 0.00033 2.84456 D77 3.12895 -0.00000 0.00001 -0.00000 0.00001 3.12895 D78 -0.03110 -0.00000 0.00001 0.00000 0.00001 -0.03109 D79 -0.01145 -0.00000 0.00001 -0.00000 0.00001 -0.01144 D80 3.11169 -0.00000 0.00001 0.00000 0.00001 3.11170 D81 -3.13239 0.00000 -0.00000 0.00000 -0.00000 -3.13239 D82 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00142 D83 0.00802 0.00000 -0.00000 0.00000 -0.00000 0.00802 D84 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D85 0.00697 0.00000 -0.00001 -0.00000 -0.00001 0.00696 D86 3.13928 0.00000 -0.00000 0.00000 0.00000 3.13928 D87 -3.11636 -0.00000 -0.00001 -0.00000 -0.00001 -3.11637 D88 0.01594 0.00000 -0.00000 0.00000 -0.00000 0.01594 D89 3.13877 0.00000 -0.00000 0.00001 0.00001 3.13878 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00642 0.00000 -0.00000 0.00000 0.00000 0.00642 D92 -3.13135 -0.00000 -0.00000 -0.00000 -0.00000 -3.13135 D93 3.14104 -0.00000 0.00000 -0.00001 -0.00001 3.14104 D94 0.00292 -0.00000 0.00000 -0.00001 -0.00001 0.00291 D95 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D96 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13396 0.00000 -0.00000 0.00000 -0.00000 -3.13396 D99 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D100 0.00415 0.00000 -0.00000 0.00000 -0.00000 0.00415 D101 -3.11079 0.00000 0.00001 0.00001 0.00003 -3.11076 D102 0.02591 0.00000 0.00001 0.00000 0.00001 0.02592 D103 0.00045 -0.00000 -0.00001 -0.00000 -0.00001 0.00045 D104 3.13715 -0.00000 -0.00001 -0.00001 -0.00002 3.13712 D105 -0.01972 0.00000 -0.00002 -0.00000 -0.00002 -0.01974 D106 3.10922 -0.00000 -0.00001 -0.00002 -0.00003 3.10919 D107 -3.13054 0.00000 0.00001 0.00001 0.00002 -3.13052 D108 -0.00159 -0.00000 0.00001 -0.00000 0.00001 -0.00158 D109 3.14037 0.00000 -0.00000 0.00001 0.00001 3.14038 D110 0.00095 0.00000 0.00000 0.00000 0.00001 0.00096 D111 0.00369 0.00000 0.00000 0.00002 0.00003 0.00371 D112 -3.13572 0.00000 0.00001 0.00001 0.00002 -3.13570 D113 -3.14066 -0.00000 0.00000 -0.00001 -0.00000 -3.14066 D114 0.00027 -0.00000 0.00001 -0.00001 0.00000 0.00027 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13967 -0.00000 0.00000 -0.00000 0.00000 3.13968 D117 0.00013 -0.00000 0.00000 -0.00001 -0.00000 0.00013 D118 3.14050 0.00000 0.00001 0.00000 0.00001 3.14051 D119 -3.14078 -0.00000 -0.00000 -0.00001 -0.00001 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00001 -0.00001 3.13040 D122 0.00131 0.00000 -0.00001 0.00001 -0.00000 0.00130 D123 -0.00999 -0.00000 -0.00001 -0.00002 -0.00002 -0.01001 D124 -3.13909 0.00000 -0.00001 -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 0.001385 0.000006 NO RMS Displacement 0.000251 0.000004 NO Predicted change in Energy=-6.317134D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.946447 6.663922 2 9 0 -2.012845 10.802516 2.890086 3 9 0 2.349054 9.532201 -0.058539 4 8 0 1.107157 8.410674 4.440519 5 7 0 1.134559 11.169494 5.058060 6 7 0 2.181860 10.899808 5.862934 7 7 0 2.703995 12.552800 4.414391 8 7 0 -0.482765 7.355853 6.490424 9 7 0 3.712297 4.226281 12.040603 10 6 0 3.095769 11.753476 5.441952 11 6 0 1.464559 12.151022 4.199374 12 6 0 -0.086732 10.392445 5.137496 13 6 0 -0.045071 9.172582 4.181933 14 6 0 -1.330013 8.307252 4.365485 15 6 0 -1.302812 7.078629 3.446411 16 6 0 -1.462882 7.860209 5.798132 17 6 0 -2.194744 7.255419 8.035166 18 6 0 -0.875890 7.013116 7.769380 19 6 0 2.937939 4.699446 11.321429 20 6 0 0.107572 6.424871 8.696857 21 6 0 -0.142608 6.373635 10.074396 22 6 0 0.779922 5.805711 10.938758 23 6 0 1.975753 5.286732 10.428269 24 6 0 2.242098 5.340134 9.055860 25 6 0 1.309961 5.907140 8.199510 26 6 0 0.060319 9.664795 2.743485 27 6 0 1.174547 9.354398 1.964871 28 6 0 1.264630 9.844330 0.671059 29 6 0 0.284906 10.642667 0.103280 30 6 0 -0.831578 10.958419 0.871088 31 6 0 -0.921476 10.467656 2.162831 32 1 0 4.075664 11.805757 5.894751 33 1 0 0.778250 12.535115 3.456994 34 1 0 0.975987 7.977076 5.303222 35 1 0 -2.195534 8.927207 4.118128 36 1 0 -2.751293 7.050644 8.937625 37 1 0 -1.056406 6.795044 10.479264 38 1 0 0.585035 5.769166 12.004485 39 1 0 3.170908 4.936756 8.668624 40 1 0 1.505386 5.946073 7.134178 41 1 0 1.965326 8.738008 2.372403 42 1 0 0.398018 11.004796 -0.911405 43 1 0 -1.631242 11.579045 0.484378 44 1 0 -0.934678 11.038015 4.902950 45 1 0 -0.171857 10.052197 6.171059 46 1 0 -0.414650 6.478631 3.655163 47 1 0 -2.190468 6.464072 3.610488 48 1 0 -1.282219 7.385248 2.398234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827203 0.000000 3 F 8.713478 5.416111 0.000000 4 O 4.661087 4.226011 4.800172 0.000000 5 N 5.455029 3.839392 5.507749 2.827223 0.000000 6 N 5.986165 5.142261 6.079650 3.061705 1.348107 7 N 7.641626 5.256956 5.408983 4.439345 2.188830 8 N 2.555541 5.213738 7.459531 2.800466 4.383065 9 N 9.343918 12.639466 13.281583 9.058542 10.178844 10 C 7.259211 5.789152 5.978883 4.016437 2.082007 11 C 6.584550 3.952853 5.076453 3.765114 1.345228 12 C 4.072613 2.988130 5.802745 2.416312 1.449712 13 C 4.022234 2.863160 4.882905 1.405347 2.479270 14 C 2.842508 2.978155 5.882858 2.440518 3.840079 15 C 3.723160 3.831576 5.625017 2.927550 5.027262 16 C 1.734236 4.173292 7.185194 2.958248 4.271507 17 C 1.717016 6.251946 9.557086 5.015840 5.938636 18 C 2.539574 6.281697 8.833027 4.119097 5.354310 19 C 8.188847 11.525852 12.377639 8.029439 9.183871 20 C 3.984574 7.574862 9.557023 4.801979 6.066877 21 C 4.696812 8.644483 10.902352 6.119805 7.056561 22 C 6.071813 9.876676 11.717057 7.008568 7.967342 23 C 6.755465 10.156623 11.319739 6.809304 8.009597 24 C 6.293485 9.271404 10.032803 5.658418 7.154753 25 C 4.977504 7.949575 9.078335 4.520933 6.131219 26 C 5.240552 2.369369 3.620391 2.355549 2.962324 27 C 6.417417 3.621124 2.346330 2.650281 3.586640 28 C 7.575604 4.072352 1.343768 4.035963 4.584622 29 C 7.801342 3.615453 2.349474 4.946669 5.054632 30 C 6.868197 2.344366 3.607593 4.794845 4.630440 31 C 5.548369 1.353557 4.062749 3.678911 3.619697 32 H 8.064093 6.863268 6.602416 4.738503 3.123297 33 H 6.733327 3.333691 4.883020 4.252824 2.134312 34 H 4.167562 4.768591 5.749104 0.974407 3.205742 35 H 2.834089 2.249055 6.201923 3.358350 4.123208 36 H 2.452965 7.155039 10.634972 6.079580 6.864095 37 H 4.417908 8.635406 11.407650 6.614961 7.302437 38 H 6.771350 10.731070 12.758869 8.028933 8.815801 39 H 7.120582 9.729848 9.897320 5.848423 7.485313 40 H 4.918301 7.346789 8.081291 3.672689 5.633108 41 H 6.582761 4.511767 2.586014 2.262897 3.716860 42 H 8.833796 4.506053 2.588911 5.989611 6.016987 43 H 7.290836 2.556570 4.508557 5.760942 5.360592 44 H 4.095506 2.295545 6.137323 3.359442 2.079203 45 H 3.530997 3.836274 6.740421 2.706519 2.047887 46 H 4.207319 4.672854 5.545623 2.581757 5.135403 47 H 3.481063 4.401434 6.594121 3.918232 5.940728 48 H 4.619121 3.528945 4.881730 3.306289 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478123 6.440001 0.000000 9 N 9.221811 11.336080 7.628713 0.000000 10 C 1.319547 1.359518 5.765786 10.029007 0.000000 11 C 2.201701 1.320553 5.659914 11.372718 2.088752 12 C 2.435197 3.602523 3.347857 10.005354 3.474681 13 C 3.281508 4.363173 2.970053 10.017107 4.256000 14 C 4.614862 5.856646 2.477571 10.049213 5.711637 15 C 5.708234 6.852594 3.164703 10.351201 6.721897 16 C 4.746315 6.426354 1.301642 8.885740 6.005472 17 C 6.095475 8.072788 2.308070 7.753215 7.412611 18 C 5.300070 7.399975 1.381211 6.860122 6.607723 19 C 8.295258 10.461218 6.488167 1.157899 9.184361 20 C 5.688484 7.914067 2.466490 5.385952 6.922266 21 C 6.604983 8.849909 3.731664 4.830880 7.803160 22 C 7.326612 9.580847 4.876986 3.508204 8.423416 23 C 7.238189 9.460064 5.082538 2.596106 8.242364 24 C 6.411582 8.589479 4.250819 3.508681 7.410806 25 C 5.580908 7.774012 2.869427 4.832236 6.706183 26 C 3.969528 4.256939 4.434603 11.373249 4.567086 27 C 4.312525 4.309193 5.217423 11.586982 4.640772 28 C 5.376887 4.839434 6.565891 12.915885 5.455212 29 C 6.069446 5.299649 7.224132 13.979153 6.134841 30 C 5.831189 5.253316 6.684092 13.810379 6.078566 31 C 4.848527 4.749884 5.348256 12.569686 5.342680 32 H 2.099583 2.151979 6.398105 9.764834 1.080719 33 H 3.230000 2.150679 6.133238 12.301370 3.149907 34 H 3.210883 4.971246 1.980738 8.182186 4.332888 35 H 5.108530 6.102302 3.321223 10.943802 6.143142 36 H 6.971785 8.971820 3.350846 7.706069 8.277952 37 H 6.974665 9.169245 4.068712 5.637097 8.197629 38 H 8.160391 10.397943 5.836321 3.487345 9.229442 39 H 6.663940 8.736169 4.893456 3.488283 7.542197 40 H 5.158795 7.244498 2.520842 5.648111 6.254509 41 H 4.111457 4.389532 4.986141 10.811183 4.448942 42 H 7.006054 6.006493 8.299255 14.989571 6.942876 43 H 6.627969 5.931903 7.431483 14.702479 6.852196 44 H 3.263967 3.971550 4.035173 10.905971 4.128790 45 H 2.520589 4.196359 2.732934 9.136712 3.755440 46 H 5.582376 6.870074 2.968646 9.613552 6.583285 47 H 6.623180 7.853320 3.464903 10.531723 7.699114 48 H 6.029604 6.830695 4.169653 11.309269 6.892925 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339220 1.550130 0.000000 14 C 4.755186 2.547505 1.559989 0.000000 15 C 5.827046 3.914077 2.550989 1.534585 0.000000 16 C 5.434797 2.956764 2.518852 1.506645 2.483361 17 C 7.216004 4.762472 4.810822 3.914163 4.677977 18 C 6.679874 4.355393 4.268879 3.669811 4.344492 19 C 10.412516 8.933079 8.937544 8.922827 9.255290 20 C 7.406589 5.333709 5.287510 4.936679 5.475744 21 C 8.395062 6.366077 6.524166 6.143328 6.765595 22 C 9.281755 7.446063 7.594150 7.342850 7.879934 23 C 9.283260 7.636389 7.628911 7.537174 7.918726 24 C 8.401084 6.804622 6.608629 6.600257 6.859641 25 C 7.416943 5.607553 5.351650 5.237343 5.548957 26 C 3.205125 2.506469 1.523979 2.531171 3.006740 27 C 3.591409 3.568461 2.536905 3.623849 3.675785 28 C 4.220167 4.698475 3.806941 4.769022 4.684383 29 C 4.521583 5.054113 4.348039 5.121379 5.138068 30 C 4.215689 4.367763 3.843110 4.414514 4.680504 31 C 3.560112 3.090483 2.553835 3.112223 3.643967 32 H 3.132312 4.460540 5.181488 6.618122 7.567570 33 H 1.081516 2.857151 3.536950 4.810920 5.839877 34 H 4.344998 2.644021 1.931084 2.511176 3.073740 35 H 4.878101 2.762803 2.165357 1.093003 2.159952 36 H 8.138691 5.719135 5.868805 4.950108 5.679112 37 H 8.630109 6.512761 6.806752 6.303962 7.042880 38 H 10.120346 8.305512 8.554099 8.274275 8.861112 39 H 8.656295 7.269500 6.958100 7.080646 7.202313 40 H 6.864119 5.127553 4.640047 4.613060 4.771613 41 H 3.903493 3.820189 2.739516 3.875202 3.819392 42 H 5.345224 6.099111 5.430969 6.173200 6.107222 43 H 4.869532 5.044307 4.688167 5.085111 5.397708 44 H 2.736812 1.091231 2.188859 2.811090 4.234827 45 H 3.312169 1.091452 2.178628 2.765187 4.188660 46 H 6.000301 4.197950 2.769738 2.164787 1.091975 47 H 6.785824 4.710581 3.502185 2.169726 1.092032 48 H 5.788048 4.239809 2.811882 2.173120 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430167 0.000000 18 C 2.224397 1.367014 0.000000 19 C 7.737212 6.608854 5.702229 0.000000 20 C 3.595710 2.535411 1.474261 4.228054 0.000000 21 C 4.715873 3.024445 2.501947 3.721259 1.401010 22 C 5.973036 4.402401 3.774189 2.455055 2.421060 23 C 6.315470 5.195740 4.264032 1.438207 2.789847 24 C 5.539896 4.939200 3.765070 2.455091 2.421102 25 C 4.155690 3.758699 2.487196 3.722258 1.400406 26 C 3.861028 6.236367 5.759123 10.320683 6.778051 27 C 4.886975 7.253021 6.586214 10.598269 7.418909 28 C 6.137014 8.538138 7.936231 11.945718 8.800279 29 C 6.574814 8.974237 8.560968 12.969477 9.574488 30 C 5.854333 8.178902 7.946937 12.751220 9.092729 31 C 4.506364 6.813515 6.585538 11.491181 7.752196 32 H 6.800895 8.037721 7.141535 9.013484 7.249240 33 H 5.688440 7.594309 7.198980 11.309787 8.077193 34 H 2.491320 4.247098 3.231192 7.128178 3.831481 35 H 2.120773 4.258880 4.328607 9.803777 5.703573 36 H 3.488813 1.079867 2.209828 6.601364 2.936439 37 H 4.817966 2.735210 2.724631 4.588634 2.160752 38 H 6.861869 5.068690 4.649498 2.673392 3.405631 39 H 6.185331 5.879430 4.636431 2.673567 3.405776 40 H 3.776182 4.027050 2.685618 4.597756 2.150604 41 H 4.925319 7.181304 6.338384 9.866155 6.985740 42 H 7.639978 10.040984 9.639106 13.994672 10.647947 43 H 6.487994 8.719270 8.630730 13.625269 9.850573 44 H 3.343472 5.070165 4.941628 9.816898 6.063095 45 H 2.571116 3.922873 3.505182 8.052893 4.428909 46 H 2.756785 4.791300 4.174349 8.554354 5.068952 47 H 2.695248 4.494888 4.396128 9.427251 5.581547 48 H 3.437664 5.711791 5.399332 10.229695 6.521234 21 22 23 24 25 21 C 0.000000 22 C 1.385900 0.000000 23 C 2.407081 1.399983 0.000000 24 C 2.791480 2.428996 1.399034 0.000000 25 C 2.417182 2.791900 2.407394 1.386979 0.000000 26 C 8.038356 9.086960 9.049432 7.956691 6.741646 27 C 8.739808 9.658134 9.424274 8.218036 7.125494 28 C 10.121699 11.044049 10.792615 9.568078 8.495946 29 C 10.854979 11.876396 11.753740 10.587548 9.435301 30 C 10.305135 11.423892 11.462497 10.392455 9.154637 31 C 8.942064 10.081933 10.176118 9.154973 7.887910 32 H 8.048055 8.503203 8.213409 7.426901 6.910478 33 H 9.088554 10.062885 10.127771 9.233521 8.167266 34 H 5.156198 6.042560 5.873976 4.758025 3.575565 35 H 6.797968 8.069577 8.394675 7.545918 6.169845 36 H 2.925034 4.245452 5.261024 5.279562 4.283246 37 H 1.084680 2.135887 3.386974 3.875948 3.403725 38 H 2.149440 1.084017 2.156688 3.409445 3.875873 39 H 3.875591 3.409605 2.155743 1.084138 2.150544 40 H 3.397584 3.875672 3.392199 2.145407 1.083809 41 H 8.327925 9.131593 8.764039 7.502717 6.511413 42 H 11.934310 12.946146 12.797410 11.611865 10.479815 43 H 11.012755 12.183561 12.307907 11.287032 10.017208 44 H 7.009114 8.169935 8.489818 7.733332 6.498584 45 H 5.363647 6.455190 6.741344 6.029328 4.846844 46 H 6.425852 7.411516 7.280769 6.125521 4.894075 47 H 6.781151 7.934746 8.076240 7.110763 5.798474 48 H 7.825953 8.926808 8.916255 7.805594 6.523727 26 27 28 29 30 26 C 0.000000 27 C 1.394307 0.000000 28 C 2.403654 1.386397 0.000000 29 C 2.824422 2.432410 1.385488 0.000000 30 C 2.444343 2.791734 2.382289 1.391318 0.000000 31 C 1.394871 2.381563 2.719004 2.393270 1.384749 32 H 5.535087 5.465309 6.247885 7.018815 7.073627 33 H 3.043559 3.535596 3.903630 3.882286 3.429930 34 H 3.199859 3.616771 5.002688 5.884077 5.639105 35 H 2.742727 4.021996 4.969521 5.021393 4.065644 36 H 7.287408 8.326993 9.605647 10.008337 9.166517 37 H 8.326153 9.166370 10.530254 11.147393 10.473838 38 H 10.060685 10.676857 12.062975 12.863895 12.364775 39 H 8.193741 8.272928 9.574927 10.688852 10.633997 40 H 5.932562 6.200635 7.551574 8.542897 8.355316 41 H 2.150742 1.082290 2.146974 3.405945 3.873867 42 H 3.907412 3.405844 2.145202 1.083290 2.165950 43 H 3.410175 3.874708 3.380852 2.166486 1.083597 44 H 2.745731 3.989449 4.916375 4.967949 4.033965 45 H 3.457202 4.471213 5.688296 6.113529 5.417210 46 H 3.347894 3.694952 4.801332 5.517650 5.290880 47 H 4.007787 4.731317 5.657216 5.990713 5.435996 48 H 2.667947 3.178216 3.939119 4.281761 3.911880 31 32 33 34 35 31 C 0.000000 32 H 6.378805 0.000000 33 H 2.972930 4.165041 0.000000 34 H 4.434570 4.961522 4.921725 0.000000 35 H 2.796317 7.125333 4.722021 3.516496 0.000000 36 H 7.805257 8.858754 8.519061 5.287701 5.201722 37 H 9.092268 8.512528 9.253467 5.685001 6.804983 38 H 11.009248 9.271125 10.902981 7.066445 8.938648 39 H 9.469098 7.462984 9.519504 5.038567 8.088846 40 H 7.144835 6.517546 7.580625 2.785253 5.628546 41 H 3.371829 5.125578 4.123531 3.185515 4.516205 42 H 3.388291 7.777557 4.644283 6.937054 6.028191 43 H 2.134516 7.867166 3.944130 6.556911 4.533741 44 H 2.798881 5.164941 2.695592 3.630456 2.580933 45 H 4.098832 4.603558 3.799175 2.525236 3.094414 46 H 4.289085 7.318261 6.176024 2.625891 3.062909 47 H 4.442379 8.544931 6.759763 3.896275 2.514906 48 H 3.112361 7.776467 5.646913 3.726755 2.483911 36 37 38 39 40 36 H 0.000000 37 H 2.305347 0.000000 38 H 4.709448 2.464356 0.000000 39 H 6.293914 4.960024 4.302048 0.000000 40 H 4.753085 4.298039 4.959661 2.479357 0.000000 41 H 8.258077 8.867196 10.173310 7.452875 5.539038 42 H 11.070541 12.230483 13.937970 11.674202 9.568090 43 H 9.654964 11.095713 13.091197 11.582855 9.262216 44 H 5.956327 7.008060 8.972296 8.262052 6.071257 45 H 4.828737 5.472851 7.276407 6.601489 4.538832 46 H 5.804438 6.861510 8.438832 6.353613 4.009201 47 H 5.388597 6.969629 8.868230 7.527403 5.132645 48 H 6.710721 8.105700 9.918590 8.071137 5.680768 41 42 43 44 45 41 H 0.000000 42 H 4.286978 0.000000 43 H 4.956958 2.529005 0.000000 44 H 4.483718 5.965224 4.505740 0.000000 45 H 4.552410 7.168926 6.066252 1.778155 0.000000 46 H 3.523428 6.480752 6.127659 4.755564 4.377106 47 H 4.896352 6.911291 6.020652 4.916138 4.848294 48 H 3.518121 5.184403 4.623051 4.442645 4.751813 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776092 1.772862 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359503 0.0722525 0.0650683 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990945892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000253 -0.000026 0.000055 Rot= 1.000000 0.000002 -0.000004 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3231 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 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 -0.000001072 -0.000003341 0.000001409 2 9 -0.000003856 -0.000000794 0.000000042 3 9 -0.000003413 0.000004217 0.000004421 4 8 -0.000003075 0.000004202 -0.000002514 5 7 -0.000002787 -0.000006301 0.000002088 6 7 -0.000004039 0.000001590 0.000003649 7 7 -0.000006839 -0.000000113 -0.000000003 8 7 0.000001572 -0.000000904 -0.000002141 9 7 0.000003987 -0.000000366 0.000002229 10 6 -0.000002879 0.000003273 0.000000834 11 6 0.000000278 0.000007595 -0.000001351 12 6 0.000002610 0.000010353 0.000003217 13 6 0.000004632 -0.000012091 0.000005049 14 6 0.000002194 0.000003681 -0.000000490 15 6 -0.000002254 -0.000001998 -0.000002832 16 6 0.000000633 -0.000005481 -0.000002037 17 6 0.000001290 -0.000002547 0.000000853 18 6 -0.000001218 -0.000002016 -0.000000086 19 6 -0.000004885 0.000004051 -0.000004455 20 6 -0.000001249 0.000001063 -0.000003115 21 6 -0.000000264 -0.000003103 0.000003536 22 6 -0.000004923 0.000001779 0.000000683 23 6 0.000007285 -0.000003060 0.000001320 24 6 0.000000192 0.000001421 -0.000002516 25 6 0.000005194 0.000000042 -0.000001293 26 6 0.000002691 0.000000605 -0.000001851 27 6 -0.000002743 0.000001382 0.000003055 28 6 0.000008290 0.000000601 -0.000008684 29 6 -0.000001894 0.000001224 0.000003553 30 6 -0.000001248 0.000000517 0.000001255 31 6 0.000002062 -0.000000707 -0.000005423 32 1 -0.000003409 0.000002002 0.000002915 33 1 -0.000002730 0.000000850 0.000001193 34 1 -0.000002135 0.000002235 -0.000001983 35 1 0.000002264 -0.000001570 -0.000001374 36 1 -0.000001272 -0.000002901 -0.000001405 37 1 0.000000458 -0.000003101 -0.000000552 38 1 -0.000000439 -0.000001267 -0.000000350 39 1 0.000002582 0.000001406 -0.000000433 40 1 0.000002384 -0.000000130 0.000000406 41 1 0.000000755 0.000001768 0.000001782 42 1 0.000001032 0.000001567 0.000000107 43 1 -0.000001018 -0.000000398 0.000000655 44 1 -0.000000732 -0.000002501 0.000003673 45 1 -0.000002523 -0.000001288 -0.000000802 46 1 0.000004328 -0.000000080 0.000000262 47 1 0.000004174 -0.000000973 -0.000001313 48 1 0.000002011 -0.000000394 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012091 RMS 0.000003104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008647 RMS 0.000001553 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.58D-09 DEPred=-6.32D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.01D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00295 0.00332 0.00515 0.00729 Eigenvalues --- 0.00979 0.01123 0.01261 0.01518 0.01641 Eigenvalues --- 0.01759 0.01795 0.01874 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02209 0.02211 0.02215 0.02219 0.02233 Eigenvalues --- 0.02243 0.02263 0.02268 0.02275 0.02369 Eigenvalues --- 0.02391 0.02473 0.02509 0.02719 0.03285 Eigenvalues --- 0.04431 0.04713 0.04896 0.05082 0.05491 Eigenvalues --- 0.05568 0.05662 0.05885 0.06406 0.06735 Eigenvalues --- 0.07100 0.08349 0.08486 0.09437 0.12766 Eigenvalues --- 0.15327 0.15619 0.15967 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16014 Eigenvalues --- 0.16024 0.16137 0.16166 0.16742 0.17442 Eigenvalues --- 0.18626 0.19492 0.20735 0.21999 0.22377 Eigenvalues --- 0.22630 0.22942 0.23477 0.23696 0.23925 Eigenvalues --- 0.24329 0.24615 0.24746 0.24818 0.24992 Eigenvalues --- 0.25025 0.25155 0.25364 0.25881 0.25976 Eigenvalues --- 0.27625 0.28949 0.29466 0.29546 0.30645 Eigenvalues --- 0.31498 0.33101 0.34392 0.34530 0.34585 Eigenvalues --- 0.34604 0.34666 0.35059 0.35078 0.35373 Eigenvalues --- 0.35433 0.35494 0.35543 0.35556 0.35585 Eigenvalues --- 0.35637 0.35778 0.35823 0.36099 0.36454 Eigenvalues --- 0.38633 0.39830 0.40593 0.41954 0.42563 Eigenvalues --- 0.43140 0.43513 0.45792 0.45944 0.46674 Eigenvalues --- 0.46770 0.46981 0.47171 0.47328 0.47690 Eigenvalues --- 0.48020 0.48139 0.50333 0.50744 0.52764 Eigenvalues --- 0.53640 0.53749 0.54710 0.56363 0.60264 Eigenvalues --- 0.64836 0.69169 1.30692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.73147735D-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: 1.34445 -0.34445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017320 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27723 0.00000 -0.00000 0.00001 0.00000 3.27723 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55785 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53935 -0.00001 0.00000 -0.00001 -0.00001 2.53935 R5 2.65572 -0.00001 0.00001 -0.00002 -0.00001 2.65571 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00001 -0.00000 0.00000 2.54756 R8 2.54211 0.00000 -0.00000 0.00001 0.00000 2.54212 R9 2.73956 -0.00001 -0.00000 -0.00001 -0.00002 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00001 0.00000 -0.00000 2.56911 R12 2.49548 -0.00000 0.00000 -0.00001 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00001 -0.00001 0.00002 0.00001 2.92933 R19 2.06213 -0.00000 0.00000 -0.00001 -0.00000 2.06213 R20 2.06255 -0.00000 0.00000 -0.00000 0.00000 2.06255 R21 2.94795 -0.00000 -0.00001 -0.00001 -0.00002 2.94793 R22 2.87990 0.00000 0.00000 0.00001 0.00001 2.87992 R23 2.89994 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84715 0.00000 0.00000 0.00001 0.00001 2.84716 R25 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R26 2.06353 0.00000 0.00000 0.00000 0.00001 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71782 -0.00000 0.00000 -0.00001 -0.00001 2.71781 R33 2.64753 0.00000 -0.00000 0.00000 0.00000 2.64753 R34 2.64638 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 R37 2.64558 0.00000 -0.00000 0.00001 0.00000 2.64559 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 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 2.63486 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63592 0.00000 0.00000 0.00000 0.00001 2.63593 R45 2.61991 0.00000 0.00000 0.00001 0.00001 2.61992 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61680 -0.00000 -0.00000 -0.00000 -0.00001 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86898 -0.00001 0.00000 -0.00002 -0.00002 1.86896 A3 1.91398 0.00000 -0.00001 0.00001 -0.00000 1.91398 A4 2.11125 -0.00000 0.00000 -0.00000 0.00000 2.11125 A5 2.25586 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00001 -0.00001 -0.00000 1.79072 A7 1.78713 0.00000 0.00001 0.00000 0.00001 1.78714 A8 1.95446 0.00000 0.00000 0.00000 0.00001 1.95446 A9 2.00636 0.00000 -0.00001 0.00001 -0.00000 2.00635 A10 2.12422 -0.00000 0.00000 -0.00001 -0.00001 2.12422 A11 2.15259 0.00000 0.00000 0.00000 0.00001 2.15259 A12 1.92656 -0.00000 0.00000 -0.00001 -0.00000 1.92655 A13 2.14315 0.00000 0.00001 0.00000 0.00001 2.14317 A14 2.21344 0.00000 -0.00001 0.00000 -0.00001 2.21343 A15 1.94484 -0.00000 0.00001 -0.00000 0.00001 1.94485 A16 1.90260 0.00000 0.00001 -0.00000 0.00000 1.90260 A17 1.85947 0.00000 -0.00000 0.00001 0.00000 1.85948 A18 1.93258 0.00000 -0.00001 0.00001 0.00000 1.93258 A19 1.91827 -0.00000 -0.00000 -0.00000 -0.00001 1.91826 A20 1.90430 -0.00000 0.00000 -0.00001 -0.00001 1.90429 A21 1.91267 0.00000 -0.00000 0.00001 0.00000 1.91267 A22 1.93152 0.00000 0.00001 -0.00000 0.00001 1.93152 A23 1.86720 -0.00000 -0.00000 -0.00002 -0.00003 1.86717 A24 1.91968 -0.00000 -0.00001 0.00001 -0.00000 1.91968 A25 1.90661 0.00000 0.00001 0.00001 0.00002 1.90663 A26 1.92536 -0.00000 0.00000 -0.00000 0.00000 1.92536 A27 1.93803 -0.00000 0.00001 -0.00001 -0.00000 1.93803 A28 1.92742 0.00000 0.00001 0.00002 0.00002 1.92744 A29 1.88704 -0.00000 -0.00000 -0.00001 -0.00001 1.88703 A30 1.91081 -0.00000 -0.00001 -0.00001 -0.00002 1.91079 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88984 0.00000 -0.00000 0.00001 0.00001 1.88985 A33 1.91754 -0.00000 -0.00001 -0.00001 -0.00002 1.91752 A34 1.92428 0.00000 0.00001 0.00000 0.00001 1.92429 A35 1.92870 0.00000 0.00001 -0.00000 0.00001 1.92871 A36 1.89990 0.00000 -0.00000 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000988 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-2.036373D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963097 7.946477 6.664000 2 9 0 -2.012807 10.802599 2.890027 3 9 0 2.349095 9.531985 -0.058468 4 8 0 1.107113 8.410678 4.440557 5 7 0 1.134563 11.169555 5.058023 6 7 0 2.181897 10.899933 5.862881 7 7 0 2.703979 12.552799 4.414176 8 7 0 -0.482807 7.355880 6.490464 9 7 0 3.712336 4.226222 12.040541 10 6 0 3.095793 11.753561 5.441787 11 6 0 1.464528 12.151024 4.199253 12 6 0 -0.086703 10.392493 5.137538 13 6 0 -0.045091 9.172616 4.181982 14 6 0 -1.330054 8.307337 4.365550 15 6 0 -1.302915 7.078725 3.446456 16 6 0 -1.462927 7.860248 5.798187 17 6 0 -2.194770 7.255402 8.035217 18 6 0 -0.875918 7.013106 7.769414 19 6 0 2.937969 4.699405 11.321387 20 6 0 0.107562 6.424853 8.696868 21 6 0 -0.142727 6.373334 10.074378 22 6 0 0.779815 5.805409 10.938722 23 6 0 1.975774 5.286701 10.428249 24 6 0 2.242223 5.340385 9.055872 25 6 0 1.310077 5.907395 8.199538 26 6 0 0.060325 9.664787 2.743515 27 6 0 1.174546 9.354308 1.964929 28 6 0 1.264677 9.844190 0.671098 29 6 0 0.285003 10.642559 0.103279 30 6 0 -0.831482 10.958388 0.871059 31 6 0 -0.921429 10.467670 2.162813 32 1 0 4.075705 11.805871 5.894546 33 1 0 0.778196 12.535075 3.456871 34 1 0 0.975891 7.977042 5.303233 35 1 0 -2.195549 8.927336 4.118214 36 1 0 -2.751320 7.050620 8.937675 37 1 0 -1.056626 6.794521 10.479247 38 1 0 0.584839 5.768646 12.004427 39 1 0 3.171132 4.937218 8.668647 40 1 0 1.505595 5.946536 7.134230 41 1 0 1.965289 8.737899 2.372505 42 1 0 0.398154 11.004650 -0.911414 43 1 0 -1.631114 11.579036 0.484319 44 1 0 -0.934677 11.038046 4.903048 45 1 0 -0.171764 10.052246 6.171107 46 1 0 -0.414714 6.478752 3.655136 47 1 0 -2.190537 6.464141 3.610602 48 1 0 -1.282408 7.385348 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827355 0.000000 3 F 8.713484 5.416113 0.000000 4 O 4.661093 4.226030 4.800112 0.000000 5 N 5.455109 3.839375 5.507741 2.827264 0.000000 6 N 5.986289 5.142263 6.079606 3.061789 1.348110 7 N 7.641706 5.256834 5.408864 4.439352 2.188828 8 N 2.555535 5.213820 7.459465 2.800457 4.383137 9 N 9.343923 12.639538 13.281399 9.058511 10.178917 10 C 7.259328 5.789093 5.978776 4.016488 2.082009 11 C 6.584608 3.952743 5.076417 3.765124 1.345230 12 C 4.072680 2.988205 5.802763 2.416313 1.449703 13 C 4.022262 2.863197 4.882898 1.405341 2.479274 14 C 2.842521 2.978196 5.882842 2.440510 3.840072 15 C 3.723142 3.831553 5.624958 2.927554 5.027260 16 C 1.734237 4.173391 7.185167 2.958249 4.271570 17 C 1.717017 6.252096 9.557054 5.015842 5.938749 18 C 2.539575 6.281815 8.832961 4.119091 5.354414 19 C 8.188853 11.525927 12.377467 8.029408 9.183945 20 C 3.984575 7.574960 9.556916 4.801956 6.066970 21 C 4.696802 8.644680 10.902331 6.119870 7.056842 22 C 6.071805 9.876849 11.717005 7.008616 7.967593 23 C 6.755474 10.156707 11.319586 6.809277 8.009677 24 C 6.293499 9.271392 10.032553 5.658295 7.154644 25 C 4.977524 7.949559 9.078098 4.520791 6.131089 26 C 5.240599 2.369379 3.620389 2.355527 2.962307 27 C 6.417426 3.621129 2.346331 2.650230 3.586635 28 C 7.575636 4.072358 1.343764 4.035915 4.584609 29 C 7.801415 3.615454 2.349471 4.946629 5.054599 30 C 6.868301 2.344361 3.607591 4.794819 4.630398 31 C 5.548469 1.353560 4.062748 3.678902 3.619667 32 H 8.064224 6.863211 6.602280 4.738560 3.123297 33 H 6.733364 3.333539 4.883020 4.252820 2.134322 34 H 4.167523 4.768610 5.749032 0.974406 3.205845 35 H 2.834121 2.249100 6.201941 3.358335 4.123158 36 H 2.452959 7.155194 10.634942 6.079583 6.864213 37 H 4.417889 8.635695 11.407720 6.615096 7.302869 38 H 6.771333 10.731296 12.758869 8.029024 8.816152 39 H 7.120605 9.729767 9.896978 5.848234 7.485068 40 H 4.918343 7.346684 8.080956 3.672419 5.632782 41 H 6.582725 4.511769 2.586022 2.262825 3.716862 42 H 8.833874 4.506053 2.588906 5.989567 6.016949 43 H 7.290961 2.556555 4.508559 5.760920 5.360542 44 H 4.095514 2.295660 6.137428 3.359444 2.079198 45 H 3.531112 3.836399 6.740401 2.706487 2.047883 46 H 4.207343 4.672788 5.545424 2.581702 5.135367 47 H 3.481007 4.401481 6.594088 3.918205 5.940727 48 H 4.619087 3.528867 4.881749 3.306360 5.218833 6 7 8 9 10 6 N 0.000000 7 N 2.259044 0.000000 8 N 4.478260 6.440073 0.000000 9 N 9.221939 11.336230 7.628718 0.000000 10 C 1.319548 1.359516 5.765908 10.029183 0.000000 11 C 2.201705 1.320551 5.659961 11.372815 2.088754 12 C 2.435192 3.602510 3.347883 10.005351 3.474673 13 C 3.281542 4.363134 2.970053 10.017087 4.256000 14 C 4.614906 5.856598 2.477571 10.049214 5.711643 15 C 5.708297 6.852530 3.164708 10.351223 6.721910 16 C 4.746431 6.426400 1.301641 8.885745 6.005566 17 C 6.095643 8.072924 2.308068 7.753222 7.412784 18 C 5.300238 7.400100 1.381211 6.860126 6.607893 19 C 8.295390 10.461362 6.488173 1.157899 9.184537 20 C 5.688646 7.914199 2.466488 5.385956 6.922442 21 C 6.605353 8.850277 3.731688 4.830880 7.803573 22 C 7.326949 9.581199 4.877005 3.508207 8.423809 23 C 7.238332 9.460207 5.082546 2.596103 8.242543 24 C 6.411506 8.589381 4.250803 3.508681 7.410737 25 C 5.580813 7.773887 2.869403 4.832236 6.706089 26 C 3.969521 4.256833 4.434599 11.373209 4.567025 27 C 4.312510 4.309097 5.217375 11.586872 4.640706 28 C 5.376848 4.839297 6.565852 12.915759 5.455104 29 C 6.069387 5.299462 7.224121 13.979063 6.134699 30 C 5.831136 5.253124 6.684111 13.810346 6.078432 31 C 4.848503 4.749735 5.348289 12.569684 5.342589 32 H 2.099580 2.151982 6.398246 9.765059 1.080719 33 H 3.230007 2.150672 6.133260 12.301448 3.149907 34 H 3.211066 4.971344 1.980697 8.182183 4.333045 35 H 5.108525 6.102208 3.321224 10.943804 6.143101 36 H 6.971958 8.971973 3.350847 7.706092 8.278141 37 H 6.975190 9.169787 4.068756 5.637092 8.198210 38 H 8.160839 10.398432 5.836348 3.487351 9.229969 39 H 6.663699 8.735893 4.893432 3.488278 7.541938 40 H 5.158474 7.244137 2.520799 5.648103 6.254169 41 H 4.111451 4.389481 4.986054 10.811028 4.448904 42 H 7.005981 6.006289 8.299242 14.989464 6.942715 43 H 6.627907 5.931697 7.431516 14.702469 6.852050 44 H 3.263952 3.971560 4.035148 10.905938 4.128788 45 H 2.520574 4.196364 2.732969 9.136686 3.755437 46 H 5.582416 6.869966 2.968683 9.613608 6.583267 47 H 6.623231 7.853265 3.464845 10.531670 7.699123 48 H 6.029692 6.830643 4.169678 11.309323 6.892959 11 12 13 14 15 11 C 0.000000 12 C 2.525694 0.000000 13 C 3.339185 1.550135 0.000000 14 C 4.755131 2.547501 1.559979 0.000000 15 C 5.826977 3.914075 2.550980 1.534587 0.000000 16 C 5.434826 2.956808 2.518866 1.506650 2.483349 17 C 7.216107 4.762545 4.810848 3.914175 4.677965 18 C 6.679966 4.355444 4.268891 3.669819 4.344491 19 C 10.412610 8.933078 8.937526 8.922829 9.255312 20 C 7.406681 5.333735 5.287504 4.936680 5.475749 21 C 8.395360 6.366252 6.524251 6.143357 6.765573 22 C 9.282031 7.446202 7.594214 7.342873 7.879921 23 C 9.283355 7.636396 7.628898 7.537179 7.918749 24 C 8.400974 6.804486 6.608525 6.600235 6.859693 25 C 7.416808 5.607400 5.351533 5.237316 5.549011 26 C 3.205048 2.506495 1.523985 2.531170 3.006703 27 C 3.591366 3.568476 2.536898 3.623831 3.675733 28 C 4.220107 4.698505 3.806942 4.769017 4.684329 29 C 4.521476 5.054153 4.348047 5.121389 5.138018 30 C 4.215556 4.367811 3.843124 4.414534 4.680459 31 C 3.559994 3.090535 2.553855 3.112244 3.643929 32 H 3.132314 4.460531 5.181492 6.618141 7.567602 33 H 1.081517 2.857158 3.536908 4.810841 5.839768 34 H 4.345073 2.644042 1.931063 2.511120 3.073687 35 H 4.878001 2.762777 2.165340 1.093003 2.159958 36 H 8.138805 5.719208 5.868830 4.950118 5.679098 37 H 8.630565 6.513064 6.806914 6.304020 7.042839 38 H 10.120738 8.305726 8.554207 8.274310 8.861083 39 H 8.656037 7.269267 6.957934 7.080609 7.202391 40 H 6.863778 5.127253 4.639827 4.613012 4.771715 41 H 3.903484 3.820177 2.739491 3.875164 3.819344 42 H 5.345114 6.099151 5.430976 6.173212 6.107172 43 H 4.869384 5.044357 4.688180 5.085135 5.397663 44 H 2.736829 1.091230 2.188864 2.811049 4.234794 45 H 3.312179 1.091453 2.178627 2.765209 4.188682 46 H 6.000191 4.197913 2.769674 2.164777 1.091978 47 H 6.785768 4.710584 3.502178 2.169735 1.092030 48 H 5.787991 4.239832 2.811918 2.173129 1.092298 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224402 1.367015 0.000000 19 C 7.737218 6.608861 5.702233 0.000000 20 C 3.595712 2.535415 1.474261 4.228058 0.000000 21 C 4.715893 3.024418 2.501946 3.721258 1.401012 22 C 5.973052 4.402383 3.774188 2.455057 2.421063 23 C 6.315479 5.195750 4.264038 1.438204 2.789854 24 C 5.539888 4.939225 3.765073 2.455092 2.421102 25 C 4.155679 3.758733 2.487203 3.722260 1.400408 26 C 3.861046 6.236401 5.759134 10.320647 6.778039 27 C 4.886957 7.253006 6.586174 10.598164 7.418839 28 C 6.137010 8.538141 7.936201 11.945601 8.800214 29 C 6.574838 8.974283 8.560975 12.969397 9.574461 30 C 5.854381 8.178986 7.946982 12.751195 9.092745 31 C 4.506419 6.813604 6.585595 11.491184 7.752230 32 H 6.801004 8.037916 7.141729 9.013706 7.249449 33 H 5.688445 7.594388 7.199047 11.309861 8.077260 34 H 2.491275 4.247069 3.231164 7.128172 3.831455 35 H 2.120783 4.258906 4.328622 9.803780 5.703579 36 H 3.488816 1.079867 2.209835 6.601386 2.936456 37 H 4.818005 2.735153 2.724633 4.588628 2.160755 38 H 6.861891 5.068658 4.649497 2.673395 3.405634 39 H 6.185317 5.879465 4.636437 2.673565 3.405776 40 H 3.776166 4.027110 2.685636 4.597751 2.150610 41 H 4.925264 7.181239 6.338296 9.866003 6.985621 42 H 7.640002 10.041033 9.639112 13.994578 10.647914 43 H 6.488055 8.719379 8.630796 13.625266 9.850612 44 H 3.343459 5.070179 4.941624 9.816864 6.063075 45 H 2.571191 3.922983 3.505251 8.052870 4.428935 46 H 2.756801 4.791336 4.174390 8.554412 5.068998 47 H 2.695193 4.494812 4.396056 9.427199 5.581479 48 H 3.437659 5.711775 5.399343 10.229748 6.521258 21 22 23 24 25 21 C 0.000000 22 C 1.385898 0.000000 23 C 2.407082 1.399985 0.000000 24 C 2.791474 2.428994 1.399034 0.000000 25 C 2.417181 2.791901 2.407399 1.386978 0.000000 26 C 8.038436 9.087018 9.049404 7.956569 6.741518 27 C 8.739827 9.658129 9.424180 8.217846 7.125302 28 C 10.121725 11.044046 10.792514 9.567878 8.495753 29 C 10.855047 11.876434 11.753677 10.587383 9.435145 30 C 10.305250 11.423979 11.462486 10.392342 9.154529 31 C 8.942194 10.082038 10.176132 9.154890 7.887824 32 H 8.048516 8.503655 8.213631 7.426853 6.910406 33 H 9.088815 10.063126 10.127844 9.233405 8.167125 34 H 5.156260 6.042614 5.873967 4.757926 3.575431 35 H 6.798007 8.069607 8.394683 7.545893 6.169818 36 H 2.924990 4.245427 5.261049 5.279616 4.283311 37 H 1.084679 2.135879 3.386971 3.875941 3.403726 38 H 2.149438 1.084017 2.156689 3.409444 3.875874 39 H 3.875586 3.409603 2.155740 1.084139 2.150543 40 H 3.397587 3.875672 3.392198 2.145401 1.083808 41 H 8.327890 9.131534 8.763896 7.502479 6.511172 42 H 11.934374 12.946177 12.797335 11.611688 10.479650 43 H 11.012895 12.183673 12.307918 11.286940 10.017121 44 H 7.009235 8.170026 8.489790 7.733174 6.498410 45 H 5.363838 6.455329 6.741334 6.029165 4.846666 46 H 6.425867 7.411540 7.280830 6.125614 4.894174 47 H 6.781016 7.934625 8.076189 7.110778 5.798499 48 H 7.825954 8.926822 8.916305 7.805668 6.523797 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403656 1.386401 0.000000 29 C 2.824423 2.432410 1.385486 0.000000 30 C 2.444343 2.791732 2.382289 1.391320 0.000000 31 C 1.394875 2.381563 2.719007 2.393270 1.384746 32 H 5.535026 5.465233 6.247758 7.018652 7.073480 33 H 3.043480 3.535571 3.903596 3.882195 3.429785 34 H 3.199828 3.616711 5.002630 5.884031 5.639076 35 H 2.742735 4.022000 4.969547 5.021437 4.065694 36 H 7.287444 8.326980 9.605653 10.008388 9.166609 37 H 8.326317 9.166474 10.530371 11.147559 10.474051 38 H 10.060791 10.676902 12.063025 12.863990 12.364920 39 H 8.193548 8.272658 9.574640 10.688601 10.633803 40 H 5.932333 6.200337 7.551280 8.542643 8.355112 41 H 2.150734 1.082290 2.146980 3.405947 3.873866 42 H 3.907412 3.405843 2.145198 1.083289 2.165954 43 H 3.410173 3.874706 3.380855 2.166491 1.083597 44 H 2.745806 3.989529 4.916488 4.968079 4.034096 45 H 3.457221 4.471197 5.688300 6.113562 5.417271 46 H 3.347766 3.694776 4.801147 5.517479 5.290739 47 H 4.007787 4.731288 5.657200 5.990725 5.436026 48 H 2.667951 3.178242 3.939124 4.281731 3.911822 31 32 33 34 35 31 C 0.000000 32 H 6.378711 0.000000 33 H 2.972789 4.165040 0.000000 34 H 4.434556 4.961696 4.921768 0.000000 35 H 2.796356 7.125303 4.721898 3.516441 0.000000 36 H 7.805350 8.858968 8.519152 5.287677 5.201745 37 H 9.092490 8.513162 9.253880 5.685121 6.805055 38 H 11.009406 9.271724 10.903332 7.066536 8.938693 39 H 9.468940 7.462726 9.519253 5.038415 8.088804 40 H 7.144655 6.517214 7.580299 2.784977 5.628498 41 H 3.371827 5.125531 4.123540 3.185432 4.516188 42 H 3.388291 7.777366 4.644195 6.937004 6.028241 43 H 2.134509 7.867006 3.943964 6.556886 4.533794 44 H 2.798999 5.164934 2.695637 3.630449 2.580863 45 H 4.098902 4.603550 3.799203 2.525230 3.094430 46 H 4.288969 7.318266 6.175872 2.625810 3.062904 47 H 4.442406 8.544955 6.759678 3.896169 2.514961 48 H 3.112308 7.776521 5.646805 3.726765 2.483895 36 37 38 39 40 36 H 0.000000 37 H 2.305215 0.000000 38 H 4.709392 2.464346 0.000000 39 H 6.293987 4.960018 4.302047 0.000000 40 H 4.753182 4.298045 4.959662 2.479349 0.000000 41 H 8.258012 8.867240 10.173299 7.452559 5.538687 42 H 11.070596 12.230647 13.938061 11.673933 9.567828 43 H 9.655084 11.095954 13.091369 11.582682 9.262036 44 H 5.956339 7.008306 8.972462 8.261809 6.070961 45 H 4.828847 5.473190 7.276626 6.601224 4.538501 46 H 5.804480 6.861505 8.438840 6.353733 4.009357 47 H 5.388520 6.969447 8.868073 7.527470 5.132764 48 H 6.710697 8.105683 9.918590 8.071238 5.680879 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529015 0.000000 44 H 4.483762 5.965361 4.505870 0.000000 45 H 4.552348 7.168960 6.066329 1.778149 0.000000 46 H 3.523252 6.480578 6.127528 4.755503 4.377099 47 H 4.896299 6.911308 6.020693 4.916117 4.848312 48 H 3.518181 5.184371 4.622970 4.442633 4.751854 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776091 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359476 0.0722525 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8975279821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000164 -0.000045 0.000072 Rot= 1.000000 0.000002 -0.000002 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3083 758. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 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 -0.000001972 -0.000004275 0.000000275 2 9 -0.000000756 -0.000002055 0.000001581 3 9 -0.000001148 0.000003390 0.000002961 4 8 -0.000001333 0.000001611 0.000003259 5 7 0.000000868 -0.000002509 0.000002780 6 7 -0.000004346 0.000000800 0.000000587 7 7 -0.000005521 0.000004425 0.000001077 8 7 0.000002929 -0.000001995 -0.000002288 9 7 0.000004052 -0.000000061 0.000002411 10 6 -0.000003292 0.000001252 0.000002247 11 6 0.000001774 0.000004381 -0.000002159 12 6 -0.000002692 0.000006278 0.000002259 13 6 0.000005740 -0.000007002 0.000000086 14 6 -0.000002760 -0.000000405 -0.000001267 15 6 0.000001395 -0.000002052 -0.000003083 16 6 0.000001909 0.000000477 -0.000000784 17 6 0.000001457 -0.000001460 -0.000000999 18 6 -0.000000864 -0.000001753 -0.000000528 19 6 -0.000003762 0.000002870 -0.000003674 20 6 -0.000000444 -0.000000301 -0.000002464 21 6 -0.000000415 -0.000001927 0.000002436 22 6 -0.000002896 0.000000503 0.000001593 23 6 0.000004228 -0.000001134 -0.000000447 24 6 0.000003002 0.000000201 -0.000001381 25 6 0.000002684 0.000000317 -0.000000845 26 6 -0.000002389 0.000002878 -0.000000064 27 6 -0.000001236 0.000002684 0.000000353 28 6 0.000006105 0.000000838 -0.000004411 29 6 -0.000002812 0.000001519 0.000003689 30 6 -0.000000986 0.000000769 -0.000000970 31 6 0.000001598 -0.000002200 -0.000001731 32 1 -0.000003245 0.000002500 0.000002347 33 1 -0.000003260 -0.000000297 0.000001649 34 1 0.000000769 0.000000942 0.000000346 35 1 0.000000943 -0.000002107 -0.000000829 36 1 -0.000000931 -0.000003008 -0.000001408 37 1 0.000000168 -0.000003049 -0.000000803 38 1 -0.000000496 -0.000001187 -0.000000735 39 1 0.000001911 0.000001643 -0.000000416 40 1 0.000002032 0.000000148 0.000000195 41 1 0.000000806 0.000001854 0.000000606 42 1 0.000000579 0.000001791 -0.000000098 43 1 -0.000000409 -0.000000415 0.000000107 44 1 -0.000001746 -0.000001809 0.000001752 45 1 -0.000002457 -0.000001681 -0.000001016 46 1 0.000002436 -0.000000383 -0.000000379 47 1 0.000003151 -0.000000961 -0.000001256 48 1 0.000001630 -0.000000044 -0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007002 RMS 0.000002290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004520 RMS 0.000001063 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= -2.38D-09 DEPred=-2.04D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 6.73D-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 --- 0.00145 0.00263 0.00322 0.00395 0.00731 Eigenvalues --- 0.00973 0.01125 0.01265 0.01485 0.01640 Eigenvalues --- 0.01791 0.01801 0.01873 0.02097 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02187 0.02203 Eigenvalues --- 0.02209 0.02213 0.02215 0.02220 0.02233 Eigenvalues --- 0.02243 0.02263 0.02267 0.02276 0.02379 Eigenvalues --- 0.02394 0.02482 0.02513 0.02759 0.03488 Eigenvalues --- 0.04462 0.04874 0.04946 0.05136 0.05476 Eigenvalues --- 0.05610 0.05662 0.05905 0.06649 0.06774 Eigenvalues --- 0.07260 0.08386 0.08488 0.09452 0.12737 Eigenvalues --- 0.15558 0.15645 0.15968 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16016 Eigenvalues --- 0.16028 0.16122 0.16376 0.16940 0.17583 Eigenvalues --- 0.19049 0.19730 0.20678 0.22003 0.22339 Eigenvalues --- 0.22637 0.22976 0.23469 0.23631 0.23963 Eigenvalues --- 0.24365 0.24621 0.24813 0.24820 0.24983 Eigenvalues --- 0.25018 0.25177 0.25425 0.25964 0.26057 Eigenvalues --- 0.28437 0.29126 0.29482 0.30520 0.30888 Eigenvalues --- 0.32142 0.33170 0.34440 0.34526 0.34607 Eigenvalues --- 0.34644 0.34725 0.35026 0.35178 0.35357 Eigenvalues --- 0.35446 0.35494 0.35545 0.35556 0.35590 Eigenvalues --- 0.35665 0.35793 0.35847 0.36090 0.36673 Eigenvalues --- 0.39263 0.39820 0.40277 0.41965 0.42559 Eigenvalues --- 0.43056 0.43471 0.45804 0.45966 0.46686 Eigenvalues --- 0.46919 0.47164 0.47393 0.47462 0.47758 Eigenvalues --- 0.47869 0.48513 0.49698 0.50466 0.53056 Eigenvalues --- 0.53420 0.53846 0.54280 0.56282 0.60333 Eigenvalues --- 0.64920 0.70057 1.30806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.63197721D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.65070 -0.65070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013529 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27723 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53935 -0.00000 -0.00000 -0.00000 -0.00001 2.53934 R5 2.65571 -0.00000 -0.00001 0.00000 -0.00001 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54756 R8 2.54212 0.00000 0.00000 0.00000 0.00001 2.54212 R9 2.73954 0.00000 -0.00001 0.00000 -0.00001 2.73953 R10 2.49358 -0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61011 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00001 0.00000 0.00001 2.92934 R19 2.06213 -0.00000 -0.00000 0.00000 -0.00000 2.06213 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.94793 0.00000 -0.00001 0.00000 -0.00001 2.94793 R22 2.87992 0.00000 0.00001 0.00000 0.00001 2.87993 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00001 -0.00000 0.00000 2.84716 R25 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06363 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 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0.00004 0.00002 0.00517 D25 3.13778 -0.00000 -0.00000 -0.00000 -0.00001 3.13777 D26 -0.00667 -0.00000 0.00001 -0.00002 -0.00001 -0.00667 D27 -3.12769 -0.00000 -0.00000 -0.00000 -0.00001 -3.12769 D28 0.01257 -0.00000 -0.00000 0.00000 -0.00000 0.01257 D29 3.14114 0.00000 0.00001 0.00000 0.00001 3.14115 D30 0.94670 0.00000 0.00004 -0.00007 -0.00003 0.94667 D31 3.07386 0.00000 0.00005 -0.00007 -0.00002 3.07383 D32 -1.09371 -0.00000 0.00006 -0.00011 -0.00005 -1.09376 D33 3.06754 0.00000 0.00005 -0.00006 -0.00001 3.06753 D34 -1.08850 0.00000 0.00006 -0.00006 -0.00000 -1.08850 D35 1.02712 -0.00000 0.00006 -0.00010 -0.00003 1.02709 D36 -1.11048 0.00000 0.00004 -0.00007 -0.00003 -1.11051 D37 1.01668 0.00000 0.00004 -0.00007 -0.00002 1.01665 D38 3.13230 -0.00000 0.00005 -0.00010 -0.00005 3.13224 D39 -1.00913 -0.00000 -0.00001 -0.00003 -0.00004 -1.00917 D40 1.11394 -0.00000 -0.00002 -0.00002 -0.00004 1.11390 D41 -3.10450 -0.00000 -0.00001 -0.00003 -0.00004 -3.10454 D42 -3.12503 -0.00000 -0.00002 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0.00000 -0.00006 3.09451 D61 -1.09466 -0.00000 -0.00007 0.00000 -0.00007 -1.09473 D62 0.99894 -0.00000 -0.00006 -0.00000 -0.00006 0.99888 D63 2.35119 0.00000 0.00002 -0.00001 0.00001 2.35121 D64 -0.81268 -0.00000 0.00004 -0.00002 0.00001 -0.81267 D65 -1.79290 0.00000 0.00002 -0.00000 0.00001 -1.79288 D66 1.32641 -0.00000 0.00003 -0.00002 0.00001 1.32643 D67 0.28817 0.00000 0.00002 0.00000 0.00002 0.28819 D68 -2.87570 0.00000 0.00003 -0.00002 0.00002 -2.87569 D69 -0.01258 0.00000 -0.00000 0.00002 0.00001 -0.01257 D70 -3.14010 0.00000 -0.00001 0.00001 -0.00000 -3.14010 D71 3.10484 0.00000 0.00001 0.00000 0.00002 3.10486 D72 -0.02268 -0.00000 0.00000 0.00000 0.00000 -0.02267 D73 2.86075 0.00000 0.00015 0.00007 0.00022 2.86096 D74 -0.28205 0.00000 0.00015 0.00007 0.00022 -0.28184 D75 -0.29558 0.00000 0.00016 0.00007 0.00023 -0.29535 D76 2.84480 0.00000 0.00016 0.00007 0.00023 2.84503 D77 3.12896 0.00000 0.00000 0.00000 0.00000 3.12896 D78 -0.03108 0.00000 0.00000 0.00001 0.00001 -0.03107 D79 -0.01144 -0.00000 0.00000 0.00000 0.00000 -0.01143 D80 3.11171 0.00000 0.00001 0.00001 0.00001 3.11172 D81 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D82 0.00142 -0.00000 -0.00000 -0.00000 -0.00000 0.00141 D83 0.00802 -0.00000 -0.00000 -0.00000 -0.00000 0.00801 D84 -3.14136 -0.00000 -0.00000 -0.00000 -0.00001 -3.14137 D85 0.00695 0.00000 -0.00000 0.00000 -0.00000 0.00695 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.11638 -0.00000 -0.00001 -0.00001 -0.00001 -3.11640 D88 0.01594 -0.00000 -0.00000 -0.00000 -0.00001 0.01593 D89 3.13879 0.00000 0.00001 0.00000 0.00001 3.13880 D90 0.00101 -0.00000 0.00000 -0.00000 0.00000 0.00102 D91 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00642 D92 -3.13136 -0.00000 -0.00000 -0.00000 -0.00001 -3.13136 D93 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 D94 0.00291 -0.00000 -0.00000 0.00000 -0.00000 0.00290 D95 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D96 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D97 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D115 -0.00126 -0.00000 -0.00001 -0.00000 -0.00001 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00001 3.13966 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00001 -0.00001 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00040 D121 3.13041 -0.00000 0.00001 -0.00001 -0.00001 3.13040 D122 0.00131 0.00000 0.00001 0.00000 0.00001 0.00132 D123 -0.01001 0.00000 0.00000 -0.00001 -0.00000 -0.01001 D124 -3.13910 0.00000 0.00000 0.00001 0.00001 -3.13909 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000780 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-9.946826D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963098 7.946531 6.664031 2 9 0 -2.012770 10.802616 2.890060 3 9 0 2.349019 9.531862 -0.058541 4 8 0 1.107113 8.410682 4.440598 5 7 0 1.134592 11.169555 5.058028 6 7 0 2.181865 10.899959 5.862972 7 7 0 2.704081 12.552724 4.414200 8 7 0 -0.482817 7.355901 6.490469 9 7 0 3.712360 4.226218 12.040500 10 6 0 3.095809 11.753540 5.441886 11 6 0 1.464643 12.150953 4.199206 12 6 0 -0.086693 10.392527 5.137513 13 6 0 -0.045078 9.172621 4.181986 14 6 0 -1.330059 8.307379 4.365564 15 6 0 -1.302962 7.078767 3.446465 16 6 0 -1.462934 7.860287 5.798203 17 6 0 -2.194766 7.255457 8.035244 18 6 0 -0.875922 7.013134 7.769425 19 6 0 2.937985 4.699411 11.321360 20 6 0 0.107564 6.424874 8.696867 21 6 0 -0.142824 6.373126 10.074353 22 6 0 0.779722 5.805199 10.938688 23 6 0 1.975789 5.286714 10.428232 24 6 0 2.242337 5.340625 9.055883 25 6 0 1.310184 5.907637 8.199556 26 6 0 0.060328 9.664763 2.743503 27 6 0 1.174520 9.354245 1.964891 28 6 0 1.264630 9.844103 0.671046 29 6 0 0.284959 10.642490 0.103247 30 6 0 -0.831500 10.958354 0.871051 31 6 0 -0.921423 10.467652 2.162811 32 1 0 4.075688 11.805856 5.894716 33 1 0 0.778371 12.534974 3.456753 34 1 0 0.975855 7.977048 5.303268 35 1 0 -2.195534 8.927407 4.118233 36 1 0 -2.751316 7.050702 8.937708 37 1 0 -1.056811 6.794126 10.479214 38 1 0 0.584663 5.768257 12.004371 39 1 0 3.171326 4.937631 8.668671 40 1 0 1.505786 5.946946 7.134271 41 1 0 1.965258 8.737824 2.372460 42 1 0 0.398096 11.004569 -0.911453 43 1 0 -1.631128 11.579017 0.484328 44 1 0 -0.934651 11.038088 4.902992 45 1 0 -0.171800 10.052290 6.171082 46 1 0 -0.414742 6.478805 3.655104 47 1 0 -2.190566 6.464173 3.610658 48 1 0 -1.282509 7.385390 2.398287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827339 0.000000 3 F 8.713486 5.416111 0.000000 4 O 4.661085 4.226013 4.800169 0.000000 5 N 5.455107 3.839351 5.507826 2.827252 0.000000 6 N 5.986241 5.142242 6.079798 3.061819 1.348109 7 N 7.641706 5.256859 5.408982 4.439314 2.188827 8 N 2.555535 5.213784 7.459466 2.800431 4.383133 9 N 9.343923 12.639489 13.281391 9.058453 10.178887 10 C 7.259291 5.789097 5.978983 4.016489 2.082008 11 C 6.584635 3.952755 5.076432 3.765066 1.345233 12 C 4.072697 2.988142 5.802793 2.416313 1.449699 13 C 4.022274 2.863175 4.882911 1.405338 2.479277 14 C 2.842530 2.978157 5.882829 2.440514 3.840060 15 C 3.723144 3.831510 5.624918 2.927586 5.027261 16 C 1.734240 4.173358 7.185165 2.958238 4.271564 17 C 1.717016 6.252070 9.557058 5.015818 5.938738 18 C 2.539574 6.281784 8.832965 4.119060 5.354407 19 C 8.188851 11.525880 12.377463 8.029353 9.183916 20 C 3.984574 7.574923 9.556916 4.801912 6.066954 21 C 4.696791 8.644718 10.902405 6.119900 7.056985 22 C 6.071795 9.876872 11.717070 7.008630 7.967710 23 C 6.755476 10.156664 11.319584 6.809225 8.009652 24 C 6.293509 9.271281 10.032475 5.658165 7.154464 25 C 4.977537 7.949441 9.078015 4.520647 6.130891 26 C 5.240608 2.369372 3.620388 2.355549 2.962341 27 C 6.417434 3.621124 2.346331 2.650279 3.586703 28 C 7.575641 4.072360 1.343760 4.035967 4.584685 29 C 7.801407 3.615456 2.349471 4.946667 5.054654 30 C 6.868290 2.344365 3.607592 4.794843 4.630432 31 C 5.548466 1.353562 4.062745 3.678913 3.619689 32 H 8.064164 6.863218 6.602552 4.738576 3.123295 33 H 6.733426 3.333567 4.882920 4.252741 2.134325 34 H 4.167489 4.768573 5.749088 0.974406 3.205845 35 H 2.834141 2.249050 6.201916 3.358333 4.123128 36 H 2.452951 7.155164 10.634945 6.079558 6.864194 37 H 4.417872 8.635804 11.407855 6.615188 7.303142 38 H 6.771316 10.731360 12.758977 8.029074 8.816355 39 H 7.120620 9.729607 9.896836 5.848048 7.484778 40 H 4.918373 7.346502 8.080792 3.672167 5.632425 41 H 6.582736 4.511760 2.586026 2.262880 3.716933 42 H 8.833865 4.506058 2.588905 5.989608 6.017005 43 H 7.290942 2.556559 4.508561 5.760936 5.360560 44 H 4.095556 2.295580 6.137427 3.359445 2.079203 45 H 3.531086 3.836310 6.740443 2.706487 2.047884 46 H 4.207373 4.672722 5.545330 2.581703 5.135345 47 H 3.480988 4.401472 6.594055 3.918212 5.940721 48 H 4.619073 3.528818 4.881735 3.306441 5.218861 6 7 8 9 10 6 N 0.000000 7 N 2.259044 0.000000 8 N 4.478240 6.440045 0.000000 9 N 9.221881 11.336127 7.628714 0.000000 10 C 1.319548 1.359516 5.765875 10.029078 0.000000 11 C 2.201707 1.320549 5.659948 11.372755 2.088754 12 C 2.435186 3.602506 3.347909 10.005368 3.474668 13 C 3.281567 4.363128 2.970048 10.017060 4.256014 14 C 4.614901 5.856587 2.477569 10.049204 5.711637 15 C 5.708330 6.852526 3.164712 10.351228 6.721933 16 C 4.746406 6.426387 1.301640 8.885742 6.005541 17 C 6.095577 8.072899 2.308070 7.753225 7.412721 18 C 5.300192 7.400068 1.381212 6.860125 6.607838 19 C 8.295331 10.461266 6.488169 1.157900 9.184436 20 C 5.688591 7.914144 2.466486 5.385957 6.922369 21 C 6.605462 8.850403 3.731711 4.830879 7.803675 22 C 7.327037 9.581293 4.877020 3.508211 8.423885 23 C 7.238272 9.460121 5.082545 2.596101 8.242447 24 C 6.411281 8.589109 4.250782 3.508677 7.410456 25 C 5.580568 7.773613 2.869374 4.832232 6.705802 26 C 3.969599 4.256874 4.434592 11.373182 4.567100 27 C 4.312657 4.309169 5.217375 11.586854 4.640847 28 C 5.377011 4.839406 6.565852 12.915746 5.455280 29 C 6.069512 5.299572 7.224109 13.979043 6.134849 30 C 5.831214 5.253213 6.684094 13.810319 6.078536 31 C 4.848555 4.749796 5.348271 12.569654 5.342658 32 H 2.099576 2.151985 6.398202 9.764916 1.080719 33 H 3.230010 2.150670 6.133256 12.301400 3.149907 34 H 3.211096 4.971319 1.980656 8.182144 4.333048 35 H 5.108493 6.102192 3.321224 10.943797 6.143077 36 H 6.971876 8.971941 3.350852 7.706111 8.278063 37 H 6.975427 9.170068 4.068802 5.637088 8.198458 38 H 8.161017 10.398635 5.836372 3.487360 9.230150 39 H 6.663358 8.735473 4.893400 3.488274 7.541516 40 H 5.158064 7.243687 2.520750 5.648094 6.253709 41 H 4.111620 4.389535 4.986059 10.811011 4.449052 42 H 7.006112 6.006408 8.299231 14.989446 6.942876 43 H 6.627960 5.931782 7.431491 14.702437 6.852137 44 H 3.263941 3.971575 4.035187 10.905975 4.128787 45 H 2.520558 4.196367 2.732993 9.136732 3.755428 46 H 5.582441 6.869918 2.968709 9.613636 6.583265 47 H 6.623237 7.853260 3.464809 10.531630 7.699127 48 H 6.029770 6.830677 4.169693 11.309349 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525693 0.000000 13 C 3.339163 1.550139 0.000000 14 C 4.755113 2.547490 1.559975 0.000000 15 C 5.826948 3.914072 2.550978 1.534589 0.000000 16 C 5.434825 2.956821 2.518868 1.506652 2.483351 17 C 7.216117 4.762565 4.810850 3.914180 4.677972 18 C 6.679962 4.355472 4.268888 3.669820 4.344497 19 C 10.412555 8.933096 8.937501 8.922820 9.255319 20 C 7.406659 5.333761 5.287491 4.936676 5.475753 21 C 8.395510 6.366406 6.524317 6.143381 6.765556 22 C 9.282151 7.446333 7.594264 7.342890 7.879907 23 C 9.283309 7.636417 7.628877 7.537174 7.918758 24 C 8.400755 6.804388 6.608428 6.600206 6.859726 25 C 7.416580 5.607282 5.351423 5.237284 5.549050 26 C 3.205045 2.506500 1.523991 2.531157 3.006675 27 C 3.591366 3.568504 2.536911 3.623821 3.675701 28 C 4.220127 4.698528 3.806957 4.769004 4.684289 29 C 4.521503 5.054151 4.348051 5.121365 5.137969 30 C 4.215587 4.367791 3.843123 4.414505 4.680409 31 C 3.560017 3.090514 2.553851 3.112216 3.643883 32 H 3.132316 4.460523 5.181513 6.618138 7.567640 33 H 1.081516 2.857161 3.536869 4.810819 5.839713 34 H 4.345038 2.644054 1.931055 2.511105 3.073700 35 H 4.877982 2.762738 2.165331 1.093002 2.159960 36 H 8.138813 5.719221 5.868830 4.950122 5.679108 37 H 8.630865 6.513324 6.807050 6.304071 7.042810 38 H 10.120957 8.305921 8.554295 8.274338 8.861056 39 H 8.655686 7.269089 6.957783 7.080565 7.202440 40 H 6.863382 5.127009 4.639628 4.612960 4.771791 41 H 3.903468 3.820217 2.739504 3.875159 3.819321 42 H 5.345143 6.099148 5.430981 6.173189 6.107124 43 H 4.869418 5.044321 4.688174 5.085102 5.397611 44 H 2.736859 1.091230 2.188871 2.811041 4.234778 45 H 3.312194 1.091453 2.178618 2.765172 4.188664 46 H 6.000116 4.197901 2.769639 2.164773 1.091979 47 H 6.785750 4.710576 3.502175 2.169738 1.092029 48 H 5.787983 4.239836 2.811942 2.173133 1.092298 16 17 18 19 20 16 C 0.000000 17 C 2.430175 0.000000 18 C 2.224403 1.367015 0.000000 19 C 7.737215 6.608862 5.702231 0.000000 20 C 3.595710 2.535416 1.474260 4.228057 0.000000 21 C 4.715909 3.024391 2.501946 3.721254 1.401014 22 C 5.973063 4.402364 3.774187 2.455057 2.421065 23 C 6.315479 5.195755 4.264040 1.438201 2.789857 24 C 5.539874 4.939247 3.765075 2.455091 2.421103 25 C 4.155663 3.758762 2.487207 3.722257 1.400410 26 C 3.861044 6.236404 5.759132 10.320623 6.778028 27 C 4.886958 7.253012 6.586177 10.598150 7.418834 28 C 6.137008 8.538145 7.936204 11.945591 8.800212 29 C 6.574824 8.974275 8.560967 12.969379 9.574448 30 C 5.854362 8.178973 7.946968 12.751170 9.092726 31 C 4.506403 6.813595 6.585582 11.491156 7.752210 32 H 6.800968 8.037822 7.141649 9.013568 7.249347 33 H 5.688456 7.594434 7.199065 11.309820 8.077258 34 H 2.491243 4.247025 3.231120 7.128133 3.831408 35 H 2.120789 4.258919 4.328628 9.803775 5.703579 36 H 3.488818 1.079868 2.209842 6.601402 2.936471 37 H 4.818039 2.735097 2.724636 4.588621 2.160759 38 H 6.861907 5.068625 4.649494 2.673399 3.405636 39 H 6.185295 5.879497 4.636439 2.673566 3.405778 40 H 3.776143 4.027162 2.685649 4.597744 2.150615 41 H 4.925270 7.181248 6.338303 9.865991 6.985620 42 H 7.639988 10.041024 9.639104 13.994562 10.647902 43 H 6.488028 8.719358 8.630775 13.625236 9.850586 44 H 3.343487 5.070226 4.941674 9.816903 6.063121 45 H 2.571176 3.922979 3.505276 8.052915 4.428970 46 H 2.756823 4.791378 4.174426 8.554443 5.069032 47 H 2.695168 4.494787 4.396020 9.427160 5.581439 48 H 3.437660 5.711776 5.399353 10.229775 6.521273 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399989 0.000000 24 C 2.791475 2.428997 1.399035 0.000000 25 C 2.417184 2.791903 2.407399 1.386976 0.000000 26 C 8.038502 9.087069 9.049385 7.956473 6.741414 27 C 8.739899 9.658189 9.424170 8.217757 7.125206 28 C 10.121798 11.044109 10.792508 9.567795 8.495664 29 C 10.855110 11.876487 11.753662 10.587293 9.435049 30 C 10.305307 11.424025 11.462464 10.392248 9.154428 31 C 8.942252 10.082082 10.176107 9.154792 7.887719 32 H 8.048588 8.503701 8.213499 7.426531 6.910086 33 H 9.088982 10.063261 10.127814 9.233206 8.166922 34 H 5.156284 6.042628 5.873927 4.757816 3.575294 35 H 6.798039 8.069630 8.394681 7.545865 6.169787 36 H 2.924945 4.245400 5.261068 5.279668 4.283369 37 H 1.084678 2.135871 3.386969 3.875941 3.403729 38 H 2.149435 1.084017 2.156694 3.409448 3.875877 39 H 3.875588 3.409607 2.155742 1.084140 2.150541 40 H 3.397592 3.875674 3.392196 2.145396 1.083807 41 H 8.327963 9.131596 8.763888 7.502391 6.511078 42 H 11.934437 12.946232 12.797322 11.611600 10.479557 43 H 11.012944 12.183711 12.307891 11.286843 10.017017 44 H 7.009410 8.170178 8.489832 7.733099 6.498319 45 H 5.364011 6.455481 6.741378 6.029089 4.846559 46 H 6.425875 7.411550 7.280865 6.125678 4.894247 47 H 6.780921 7.934537 8.076153 7.110799 5.798532 48 H 7.825954 8.926827 8.916332 7.805715 6.523844 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403660 1.386404 0.000000 29 C 2.824422 2.432409 1.385487 0.000000 30 C 2.444342 2.791733 2.382293 1.391321 0.000000 31 C 1.394873 2.381560 2.719008 2.393267 1.384744 32 H 5.535118 5.465409 6.247979 7.018842 7.073610 33 H 3.043423 3.535481 3.903511 3.882132 3.429762 34 H 3.199839 3.616753 5.002676 5.884058 5.639084 35 H 2.742717 4.021982 4.969524 5.021401 4.065652 36 H 7.287444 8.326985 9.605655 10.008377 9.166591 37 H 8.326451 9.166610 10.530509 11.147688 10.474176 38 H 10.060883 10.677003 12.063131 12.864086 12.365008 39 H 8.193394 8.272507 9.574496 10.688453 10.633654 40 H 5.932146 6.200154 7.551110 8.542473 8.354941 41 H 2.150731 1.082290 2.146984 3.405948 3.873865 42 H 3.907412 3.405842 2.145196 1.083290 2.165955 43 H 3.410171 3.874706 3.380859 2.166494 1.083597 44 H 2.745797 3.989532 4.916483 4.968048 4.034048 45 H 3.457219 4.471229 5.688327 6.113558 5.417240 46 H 3.347691 3.694689 4.801054 5.517385 5.290652 47 H 4.007775 4.731265 5.657175 5.990700 5.436007 48 H 2.667945 3.178241 3.939105 4.281690 3.911768 31 32 33 34 35 31 C 0.000000 32 H 6.378795 0.000000 33 H 2.972777 4.165042 0.000000 34 H 4.434552 4.961708 4.921718 0.000000 35 H 2.796318 7.125278 4.721886 3.516419 0.000000 36 H 7.805338 8.858853 8.519202 5.287635 5.201755 37 H 9.092618 8.513378 9.254198 5.685196 6.805120 38 H 11.009492 9.271879 10.903566 7.066581 8.938730 39 H 9.468789 7.462253 9.518926 5.038262 8.088757 40 H 7.144477 6.516726 7.579933 2.784728 5.628446 41 H 3.371822 5.125721 4.123437 3.185488 4.516177 42 H 3.388290 7.777575 4.644133 6.937034 6.028206 43 H 2.134506 7.867115 3.943964 6.556884 4.533747 44 H 2.798958 5.164927 2.695685 3.630457 2.580823 45 H 4.098866 4.603534 3.799227 2.525241 3.094358 46 H 4.288889 7.318285 6.175762 2.625821 3.062901 47 H 4.442390 8.544965 6.759652 3.896145 2.514990 48 H 3.112262 7.776620 5.646751 3.726820 2.483877 36 37 38 39 40 36 H 0.000000 37 H 2.305085 0.000000 38 H 4.709336 2.464335 0.000000 39 H 6.294056 4.960019 4.302053 0.000000 40 H 4.753271 4.298054 4.959664 2.479340 0.000000 41 H 8.258022 8.867374 10.173400 7.452405 5.538498 42 H 11.070584 12.230776 13.938159 11.673788 9.567664 43 H 9.655056 11.096070 13.091450 11.582532 9.261868 44 H 5.956379 7.008594 8.972681 8.261656 6.070755 45 H 4.828836 5.473470 7.276842 6.601074 4.538268 46 H 5.804529 6.861499 8.438836 6.353814 4.009477 47 H 5.388499 6.969314 8.867954 7.527531 5.132874 48 H 6.710696 8.105672 9.918584 8.071301 5.680956 41 42 43 44 45 41 H 0.000000 42 H 4.286982 0.000000 43 H 4.956956 2.529021 0.000000 44 H 4.483779 5.965326 4.505805 0.000000 45 H 4.552402 7.168956 6.066277 1.778143 0.000000 46 H 3.523172 6.480485 6.127445 4.755480 4.377095 47 H 4.896274 6.911284 6.020676 4.916111 4.848275 48 H 3.518201 5.184329 4.622909 4.442607 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776093 1.772865 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359463 0.0722529 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8986625362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000184 -0.000029 0.000054 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 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 -0.000001197 -0.000002934 -0.000001029 2 9 -0.000001447 -0.000001385 -0.000001357 3 9 0.000000668 0.000002964 0.000001480 4 8 -0.000000811 0.000002374 -0.000000949 5 7 0.000002476 -0.000002201 0.000000154 6 7 -0.000004436 0.000001911 0.000000003 7 7 -0.000002212 0.000002893 -0.000000368 8 7 0.000001892 -0.000001189 -0.000000538 9 7 0.000002717 0.000000695 0.000001577 10 6 -0.000003751 0.000001789 0.000003765 11 6 -0.000001280 0.000004636 0.000002170 12 6 -0.000004750 0.000002278 0.000002304 13 6 0.000003367 -0.000000983 -0.000001286 14 6 -0.000004460 -0.000003866 -0.000001286 15 6 0.000003434 -0.000001389 -0.000001968 16 6 0.000001258 0.000000746 -0.000001685 17 6 0.000000981 -0.000002322 -0.000002412 18 6 0.000000048 -0.000001772 -0.000000047 19 6 -0.000000998 0.000001421 -0.000001988 20 6 0.000000762 -0.000001161 -0.000001398 21 6 -0.000000172 -0.000001457 0.000000417 22 6 0.000000139 -0.000000976 0.000000868 23 6 0.000001268 0.000000383 -0.000001047 24 6 0.000003571 -0.000000421 0.000000688 25 6 0.000000509 0.000000751 -0.000000349 26 6 -0.000000144 0.000000635 0.000002265 27 6 -0.000000819 0.000002574 0.000000222 28 6 0.000003133 0.000001167 0.000000103 29 6 -0.000001932 0.000001157 0.000002297 30 6 -0.000001100 0.000000844 -0.000001164 31 6 0.000000551 -0.000000536 0.000000666 32 1 -0.000002974 0.000002916 0.000001771 33 1 -0.000003428 -0.000000466 0.000001418 34 1 0.000001333 0.000000275 0.000001082 35 1 0.000000305 -0.000002837 -0.000000047 36 1 -0.000000251 -0.000003198 -0.000001629 37 1 -0.000000122 -0.000002736 -0.000001035 38 1 -0.000000154 -0.000001289 -0.000000890 39 1 0.000001491 0.000001788 -0.000000054 40 1 0.000001576 0.000000483 -0.000000038 41 1 0.000001492 0.000001406 0.000000673 42 1 0.000000190 0.000001730 0.000000224 43 1 -0.000000260 -0.000000424 -0.000000262 44 1 -0.000000808 -0.000001541 0.000001419 45 1 -0.000001187 -0.000000646 -0.000000337 46 1 0.000001707 -0.000000530 -0.000000783 47 1 0.000002256 -0.000001413 -0.000001345 48 1 0.000001569 -0.000000144 -0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004750 RMS 0.000001784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003458 RMS 0.000000719 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.05D-09 DEPred=-9.95D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.44D-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 --- 0.00149 0.00232 0.00318 0.00363 0.00735 Eigenvalues --- 0.00971 0.01132 0.01264 0.01431 0.01632 Eigenvalues --- 0.01793 0.01797 0.01871 0.02097 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02187 0.02200 Eigenvalues --- 0.02209 0.02215 0.02216 0.02222 0.02233 Eigenvalues --- 0.02245 0.02264 0.02266 0.02281 0.02379 Eigenvalues --- 0.02412 0.02482 0.02516 0.02767 0.03617 Eigenvalues --- 0.04481 0.04834 0.05047 0.05156 0.05501 Eigenvalues --- 0.05631 0.05662 0.05931 0.06730 0.06898 Eigenvalues --- 0.07499 0.08434 0.08507 0.09521 0.12704 Eigenvalues --- 0.15531 0.15695 0.15966 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16024 0.16072 0.16400 0.17127 0.17350 Eigenvalues --- 0.19052 0.19706 0.20806 0.22028 0.22177 Eigenvalues --- 0.22682 0.22985 0.23236 0.23574 0.23997 Eigenvalues --- 0.24474 0.24612 0.24794 0.24849 0.24969 Eigenvalues --- 0.25007 0.25287 0.25519 0.25956 0.26358 Eigenvalues --- 0.28316 0.29205 0.29505 0.30701 0.31938 Eigenvalues --- 0.33002 0.33100 0.34494 0.34598 0.34654 Eigenvalues --- 0.34717 0.34817 0.34951 0.35256 0.35381 Eigenvalues --- 0.35493 0.35497 0.35544 0.35567 0.35592 Eigenvalues --- 0.35672 0.35803 0.36027 0.36123 0.37427 Eigenvalues --- 0.39168 0.39896 0.40068 0.42005 0.42534 Eigenvalues --- 0.43036 0.43576 0.45799 0.46041 0.46671 Eigenvalues --- 0.46804 0.46934 0.47283 0.47517 0.47795 Eigenvalues --- 0.48078 0.48951 0.49918 0.50891 0.52891 Eigenvalues --- 0.53496 0.54028 0.54664 0.56127 0.60221 Eigenvalues --- 0.65144 0.68917 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.18029968D-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= 1.48646136D-03 Quartic linear search produced a step of -0.02922. Iteration 1 RMS(Cart)= 0.00007238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53933 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54756 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73953 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00001 0.00001 2.92935 R19 2.06213 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06255 R21 2.94793 0.00000 0.00000 0.00001 0.00001 2.94794 R22 2.87993 -0.00000 -0.00000 0.00000 0.00000 2.87993 R23 2.89995 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71781 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64753 0.00000 -0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86895 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 -0.00000 0.00000 0.00000 2.25586 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14317 -0.00000 -0.00000 -0.00001 -0.00001 2.14316 A14 2.21343 0.00000 -0.00000 0.00001 0.00001 2.21344 A15 1.94485 -0.00000 -0.00000 -0.00001 -0.00001 1.94485 A16 1.90261 0.00000 -0.00000 0.00001 0.00001 1.90262 A17 1.85948 0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93258 0.00000 -0.00000 0.00001 0.00001 1.93259 A19 1.91824 0.00000 0.00000 -0.00001 -0.00001 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91267 -0.00000 0.00000 -0.00001 -0.00001 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91967 0.00000 0.00000 0.00000 0.00001 1.91967 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92744 -0.00000 -0.00000 -0.00001 -0.00001 1.92744 A29 1.88702 0.00000 0.00000 0.00001 0.00001 1.88703 A30 1.91079 0.00000 0.00000 0.00001 0.00001 1.91079 A31 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91751 0.00000 0.00000 0.00000 0.00000 1.91751 A34 1.92429 -0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92871 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A38 1.89388 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13680 -0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15831 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 0.00000 -0.00001 -0.00001 2.10958 A44 2.24737 -0.00000 -0.00000 0.00000 0.00000 2.24737 A45 1.99396 -0.00000 -0.00000 -0.00000 -0.00000 1.99396 A46 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09077 0.00000 -0.00000 0.00000 0.00000 2.09078 A50 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 A51 2.10524 0.00000 -0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 -0.00000 0.00000 0.00000 2.09815 A53 2.07966 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 -0.00000 0.00000 0.00000 2.09389 A57 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09023 A58 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 -0.00000 -0.00000 -0.00000 -0.00000 2.08672 A61 2.09356 0.00000 -0.00000 0.00000 0.00000 2.09357 A62 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 0.00000 -0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 -0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10650 -0.00000 -0.00000 -0.00001 -0.00001 2.10649 A67 2.12957 0.00000 0.00000 0.00001 0.00001 2.12958 A68 2.04671 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 -0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 -0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 -0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06243 0.00000 -0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.07883 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A80 2.08056 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05542 -0.00000 -0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 -0.00000 0.00000 0.00000 2.14911 A84 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 A85 3.14206 -0.00000 -0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D2 3.12100 -0.00000 -0.00000 -0.00001 -0.00001 3.12099 D3 0.00720 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11245 -0.00000 0.00000 -0.00001 -0.00001 -3.11245 D5 1.23399 -0.00000 -0.00000 -0.00002 -0.00002 1.23397 D6 -0.88604 -0.00000 -0.00000 -0.00002 -0.00002 -0.88606 D7 -2.98410 -0.00000 -0.00000 -0.00002 -0.00003 -2.98412 D8 0.00631 -0.00000 -0.00000 -0.00000 -0.00000 0.00630 D9 3.08448 0.00000 -0.00000 0.00002 0.00002 3.08450 D10 -0.00759 0.00000 0.00000 0.00002 0.00002 -0.00758 D11 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D12 -3.07896 -0.00000 0.00000 -0.00001 -0.00001 -3.07896 D13 0.07120 -0.00000 -0.00000 -0.00002 -0.00002 0.07118 D14 -1.57308 0.00000 0.00000 -0.00003 -0.00003 -1.57311 D15 2.57193 -0.00000 0.00000 -0.00004 -0.00004 2.57189 D16 0.51919 -0.00000 0.00000 -0.00004 -0.00004 0.51915 D17 1.49138 0.00000 0.00000 -0.00001 -0.00000 1.49137 D18 -0.64680 0.00000 0.00000 -0.00002 -0.00002 -0.64682 D19 -2.69954 0.00000 0.00000 -0.00002 -0.00002 -2.69956 D20 -0.00320 -0.00000 -0.00000 -0.00001 -0.00001 -0.00321 D21 3.13162 0.00000 0.00000 0.00001 0.00001 3.13163 D22 -0.00115 0.00000 0.00000 0.00002 0.00002 -0.00113 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00517 -0.00000 -0.00000 -0.00002 -0.00002 0.00516 D25 3.13777 -0.00000 0.00000 -0.00000 -0.00000 3.13777 D26 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12768 D28 0.01257 -0.00000 0.00000 -0.00000 -0.00000 0.01257 D29 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D30 0.94667 -0.00000 0.00000 -0.00002 -0.00002 0.94666 D31 3.07383 -0.00000 0.00000 -0.00001 -0.00001 3.07382 D32 -1.09376 0.00000 0.00000 -0.00001 -0.00001 -1.09377 D33 3.06753 -0.00000 0.00000 -0.00000 -0.00000 3.06752 D34 -1.08850 -0.00000 0.00000 0.00000 0.00000 -1.08850 D35 1.02709 0.00000 0.00000 0.00001 0.00001 1.02710 D36 -1.11051 -0.00000 0.00000 -0.00001 -0.00001 -1.11051 D37 1.01665 0.00000 0.00000 -0.00000 -0.00000 1.01665 D38 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D39 -1.00917 -0.00000 0.00000 -0.00001 -0.00001 -1.00918 D40 1.11390 0.00000 0.00000 -0.00000 -0.00000 1.11390 D41 -3.10454 -0.00000 0.00000 -0.00001 -0.00001 -3.10455 D42 -3.12507 0.00000 0.00000 -0.00000 -0.00000 -3.12507 D43 -1.00200 0.00000 0.00000 0.00000 0.00000 -1.00200 D44 1.06275 0.00000 0.00000 -0.00001 -0.00000 1.06274 D45 1.05378 -0.00000 0.00000 -0.00001 -0.00001 1.05377 D46 -3.10634 0.00000 0.00000 -0.00000 -0.00000 -3.10634 D47 -1.04159 -0.00000 0.00000 -0.00001 -0.00001 -1.04160 D48 -0.02127 0.00000 -0.00000 0.00000 0.00000 -0.02127 D49 -3.13102 0.00000 -0.00000 -0.00001 -0.00001 -3.13103 D50 2.04776 -0.00000 -0.00000 -0.00001 -0.00001 2.04775 D51 -1.06200 -0.00000 -0.00000 -0.00002 -0.00002 -1.06202 D52 -2.12329 0.00000 -0.00000 -0.00000 -0.00000 -2.12329 D53 1.05014 0.00000 0.00000 -0.00001 -0.00001 1.05013 D54 1.01278 -0.00000 0.00000 -0.00001 -0.00001 1.01277 D55 3.10672 -0.00000 0.00000 -0.00001 -0.00001 3.10671 D56 -1.08285 -0.00000 0.00000 -0.00001 -0.00001 -1.08287 D57 -1.12000 0.00000 0.00000 -0.00001 -0.00001 -1.12001 D58 0.97395 0.00000 0.00000 -0.00001 -0.00001 0.97394 D59 3.06756 0.00000 0.00000 -0.00001 -0.00001 3.06755 D60 3.09451 0.00000 0.00000 -0.00000 -0.00000 3.09450 D61 -1.09473 0.00000 0.00000 -0.00000 -0.00000 -1.09473 D62 0.99888 -0.00000 0.00000 -0.00001 -0.00001 0.99887 D63 2.35121 0.00000 -0.00000 0.00004 0.00004 2.35124 D64 -0.81267 0.00000 -0.00000 0.00002 0.00002 -0.81265 D65 -1.79288 0.00000 -0.00000 0.00004 0.00004 -1.79284 D66 1.32643 0.00000 -0.00000 0.00003 0.00003 1.32645 D67 0.28819 0.00000 -0.00000 0.00004 0.00004 0.28823 D68 -2.87569 0.00000 -0.00000 0.00002 0.00002 -2.87566 D69 -0.01257 0.00000 -0.00000 0.00000 0.00000 -0.01257 D70 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D71 3.10486 0.00000 -0.00000 0.00001 0.00001 3.10486 D72 -0.02267 0.00000 -0.00000 0.00000 0.00000 -0.02267 D73 2.86096 0.00000 -0.00001 0.00009 0.00009 2.86105 D74 -0.28184 0.00000 -0.00001 0.00009 0.00009 -0.28175 D75 -0.29535 0.00000 -0.00001 0.00010 0.00009 -0.29526 D76 2.84503 0.00000 -0.00001 0.00010 0.00009 2.84512 D77 3.12896 0.00000 -0.00000 0.00000 0.00000 3.12896 D78 -0.03107 0.00000 -0.00000 0.00001 0.00001 -0.03106 D79 -0.01143 0.00000 -0.00000 0.00000 0.00000 -0.01143 D80 3.11172 0.00000 -0.00000 0.00001 0.00001 3.11173 D81 -3.13239 -0.00000 0.00000 -0.00000 -0.00000 -3.13239 D82 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D83 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D84 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D85 0.00695 0.00000 0.00000 -0.00000 -0.00000 0.00695 D86 3.13928 0.00000 -0.00000 0.00000 0.00000 3.13929 D87 -3.11640 -0.00000 0.00000 -0.00001 -0.00001 -3.11640 D88 0.01593 -0.00000 0.00000 -0.00000 -0.00000 0.01593 D89 3.13880 -0.00000 -0.00000 0.00000 -0.00000 3.13880 D90 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D91 0.00642 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D92 -3.13136 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D93 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 0.00290 0.00000 0.00000 -0.00000 -0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D97 -0.00020 0.00000 -0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 0.00000 -0.00001 -0.00001 -3.11077 D102 0.02590 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00047 D104 3.13713 0.00000 -0.00000 0.00001 0.00001 3.13713 D105 -0.01974 -0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10918 0.00000 0.00000 0.00000 0.00001 3.10919 D107 -3.13053 -0.00000 -0.00000 -0.00001 -0.00001 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00097 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13568 -0.00000 -0.00000 -0.00001 -0.00001 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00027 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D117 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00040 0.00000 0.00000 -0.00000 -0.00000 -0.00040 D121 3.13040 0.00000 0.00000 0.00001 0.00001 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.538283D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946505 6.664030 2 9 0 -2.012783 10.802632 2.890042 3 9 0 2.349008 9.531828 -0.058535 4 8 0 1.107089 8.410672 4.440586 5 7 0 1.134626 11.169519 5.058032 6 7 0 2.181880 10.899912 5.862995 7 7 0 2.704155 12.552646 4.414209 8 7 0 -0.482829 7.355922 6.490470 9 7 0 3.712399 4.226297 12.040496 10 6 0 3.095847 11.753470 5.441917 11 6 0 1.464708 12.150908 4.199209 12 6 0 -0.086682 10.392526 5.137521 13 6 0 -0.045096 9.172620 4.181985 14 6 0 -1.330091 8.307390 4.365568 15 6 0 -1.303018 7.078784 3.446456 16 6 0 -1.462953 7.860296 5.798206 17 6 0 -2.194780 7.255436 8.035239 18 6 0 -0.875931 7.013137 7.769423 19 6 0 2.938014 4.699473 11.321353 20 6 0 0.107563 6.424888 8.696863 21 6 0 -0.142873 6.373032 10.074339 22 6 0 0.779682 5.805120 10.938671 23 6 0 1.975810 5.286759 10.428226 24 6 0 2.242406 5.340777 9.055890 25 6 0 1.310242 5.907772 8.199566 26 6 0 0.060313 9.664766 2.743503 27 6 0 1.174502 9.354234 1.964894 28 6 0 1.264623 9.844086 0.671047 29 6 0 0.284958 10.642480 0.103244 30 6 0 -0.831500 10.958357 0.871042 31 6 0 -0.921431 10.467661 2.162803 32 1 0 4.075722 11.805765 5.894757 33 1 0 0.778449 12.534930 3.456745 34 1 0 0.975846 7.977051 5.303265 35 1 0 -2.195562 8.927426 4.118253 36 1 0 -2.751333 7.050670 8.937699 37 1 0 -1.056910 6.793931 10.479193 38 1 0 0.584583 5.768094 12.004344 39 1 0 3.171440 4.937878 8.668686 40 1 0 1.505883 5.947162 7.134291 41 1 0 1.965230 8.737803 2.372467 42 1 0 0.398101 11.004553 -0.911458 43 1 0 -1.631121 11.579026 0.484311 44 1 0 -0.934628 11.038106 4.903019 45 1 0 -0.171786 10.052279 6.171086 46 1 0 -0.414800 6.478812 3.655073 47 1 0 -2.190625 6.464198 3.610660 48 1 0 -1.282585 7.385420 2.398281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827380 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661093 4.226022 4.800150 0.000000 5 N 5.455144 3.839397 5.507814 2.827231 0.000000 6 N 5.986261 5.142286 6.079811 3.061819 1.348107 7 N 7.641746 5.256913 5.408966 4.439287 2.188829 8 N 2.555538 5.213795 7.459446 2.800422 4.383099 9 N 9.343925 12.639489 13.281342 9.058436 10.178803 10 C 7.259316 5.789150 5.978999 4.016481 2.082008 11 C 6.584682 3.952810 5.076411 3.765039 1.345234 12 C 4.072734 2.988179 5.802791 2.416309 1.449700 13 C 4.022287 2.863189 4.882907 1.405336 2.479275 14 C 2.842528 2.978167 5.882831 2.440520 3.840068 15 C 3.723127 3.831502 5.624916 2.927599 5.027265 16 C 1.734242 4.173376 7.185157 2.958237 4.271561 17 C 1.717015 6.252102 9.557047 5.015819 5.938750 18 C 2.539575 6.281804 8.832947 4.119057 5.354390 19 C 8.188853 11.525882 12.377416 8.029336 9.183839 20 C 3.984576 7.574938 9.556890 4.801905 6.066916 21 C 4.696790 8.644769 10.902412 6.119931 7.057026 22 C 6.071794 9.876913 11.717068 7.008652 7.967727 23 C 6.755478 10.156670 11.319543 6.809210 8.009584 24 C 6.293517 9.271256 10.032398 5.658112 7.154319 25 C 4.977546 7.949415 9.077943 4.520587 6.130747 26 C 5.240622 2.369375 3.620389 2.355543 2.962343 27 C 6.417439 3.621124 2.346331 2.650265 3.586692 28 C 7.575652 4.072363 1.343758 4.035953 4.584683 29 C 7.801424 3.615453 2.349473 4.946655 5.054664 30 C 6.868317 2.344363 3.607594 4.794838 4.630457 31 C 5.548493 1.353562 4.062745 3.678912 3.619714 32 H 8.064181 6.863270 6.602576 4.738571 3.123294 33 H 6.733475 3.333614 4.882875 4.252699 2.134322 34 H 4.167505 4.768591 5.749070 0.974407 3.205808 35 H 2.834137 2.249069 6.201934 3.358339 4.123144 36 H 2.452947 7.155196 10.634935 6.079560 6.864212 37 H 4.417867 8.635890 11.407895 6.615249 7.303259 38 H 6.771311 10.731421 12.758994 8.029114 8.816416 39 H 7.120629 9.729555 9.896725 5.847964 7.484570 40 H 4.918388 7.346445 8.080683 3.672052 5.632202 41 H 6.582731 4.511761 2.586026 2.262861 3.716908 42 H 8.833884 4.506055 2.588906 5.989595 6.017017 43 H 7.290978 2.556559 4.508561 5.760934 5.360594 44 H 4.095601 2.295636 6.137439 3.359444 2.079209 45 H 3.531124 3.836346 6.740434 2.706479 2.047884 46 H 4.207362 4.672713 5.545307 2.581717 5.135343 47 H 3.480957 4.401469 6.594059 3.918221 5.940726 48 H 4.619052 3.528790 4.881750 3.306462 5.218869 6 7 8 9 10 6 N 0.000000 7 N 2.259045 0.000000 8 N 4.478198 6.440005 0.000000 9 N 9.221775 11.336000 7.628713 0.000000 10 C 1.319548 1.359517 5.765832 10.028944 0.000000 11 C 2.201706 1.320548 5.659918 11.372658 2.088754 12 C 2.435184 3.602509 3.347889 10.005321 3.474668 13 C 3.281577 4.363128 2.970034 10.017038 4.256024 14 C 4.614910 5.856595 2.477570 10.049206 5.711648 15 C 5.708343 6.852529 3.164733 10.351261 6.721947 16 C 4.746395 6.426382 1.301641 8.885742 6.005532 17 C 6.095572 8.072909 2.308069 7.753227 7.412717 18 C 5.300160 7.400043 1.381213 6.860125 6.607804 19 C 8.295231 10.461150 6.488167 1.157900 9.184311 20 C 5.688536 7.914091 2.466487 5.385956 6.922305 21 C 6.605493 8.850439 3.731723 4.830877 7.803702 22 C 7.327042 9.581300 4.877029 3.508209 8.423883 23 C 7.238183 9.460021 5.082545 2.596100 8.242337 24 C 6.411102 8.588916 4.250776 3.508677 7.410250 25 C 5.580392 7.773434 2.869364 4.832231 6.705610 26 C 3.969617 4.256879 4.434583 11.373159 4.567121 27 C 4.312670 4.309156 5.217359 11.586820 4.640861 28 C 5.377030 4.839403 6.565839 12.915708 5.455303 29 C 6.069539 5.299592 7.224100 13.979010 6.134886 30 C 5.831249 5.253252 6.684092 13.810299 6.078582 31 C 4.848587 4.749829 5.348270 12.569639 5.342698 32 H 2.099576 2.151987 6.398153 9.764755 1.080719 33 H 3.230006 2.150673 6.133223 12.301309 3.149908 34 H 3.211063 4.971272 1.980654 8.182123 4.333010 35 H 5.108505 6.102216 3.321219 10.943790 6.143096 36 H 6.971876 8.971959 3.350853 7.706118 8.278064 37 H 6.975538 9.170193 4.068822 5.637083 8.198572 38 H 8.161071 10.398696 5.836383 3.487359 9.230202 39 H 6.663106 8.735195 4.893388 3.488278 7.541224 40 H 5.157799 7.243419 2.520731 5.648091 6.253426 41 H 4.111622 4.389504 4.986035 10.810970 4.449052 42 H 7.006142 6.006431 8.299222 14.989410 6.942916 43 H 6.628001 5.931834 7.431496 14.702422 6.852190 44 H 3.263935 3.971588 4.035171 10.905924 4.128788 45 H 2.520545 4.196367 2.732964 9.136680 3.755419 46 H 5.582453 6.869908 2.968742 9.613683 6.583273 47 H 6.623244 7.853265 3.464830 10.531668 7.699136 48 H 6.029793 6.830688 4.169711 11.309386 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525698 0.000000 13 C 3.339162 1.550144 0.000000 14 C 4.755124 2.547503 1.559980 0.000000 15 C 5.826953 3.914084 2.550984 1.534591 0.000000 16 C 5.434827 2.956825 2.518865 1.506651 2.483358 17 C 7.216136 4.762581 4.810852 3.914177 4.677966 18 C 6.679948 4.355466 4.268883 3.669820 4.344508 19 C 10.412466 8.933051 8.937481 8.922821 9.255348 20 C 7.406621 5.333741 5.287481 4.936677 5.475773 21 C 8.395553 6.366447 6.524345 6.143394 6.765563 22 C 9.282167 7.446356 7.594282 7.342900 7.879920 23 C 9.283233 7.636379 7.628860 7.537176 7.918786 24 C 8.400598 6.804295 6.608376 6.600201 6.859770 25 C 7.416432 5.607185 5.351367 5.237276 5.549094 26 C 3.205044 2.506504 1.523992 2.531163 3.006679 27 C 3.591347 3.568501 2.536907 3.623824 3.675704 28 C 4.220118 4.698532 3.806957 4.769010 4.684290 29 C 4.521515 5.054160 4.348052 5.121370 5.137963 30 C 4.215620 4.367810 3.843128 4.414514 4.680403 31 C 3.560047 3.090534 2.553858 3.112225 3.643879 32 H 3.132315 4.460522 5.181523 6.618147 7.567653 33 H 1.081516 2.857158 3.536852 4.810820 5.839703 34 H 4.344998 2.644041 1.931056 2.511125 3.073735 35 H 4.878009 2.762752 2.165338 1.093001 2.159959 36 H 8.138840 5.719241 5.868833 4.950117 5.679098 37 H 8.630988 6.513424 6.807111 6.304094 7.042805 38 H 10.121021 8.305975 8.554332 8.274352 8.861060 39 H 8.655459 7.268952 6.957703 7.080552 7.202495 40 H 6.863153 5.126852 4.639528 4.612943 4.771857 41 H 3.903434 3.820206 2.739495 3.875158 3.819325 42 H 5.345156 6.099159 5.430982 6.173195 6.107117 43 H 4.869463 5.044347 4.688183 5.085113 5.397604 44 H 2.736876 1.091228 2.188880 2.811060 4.234798 45 H 3.312198 1.091452 2.178617 2.765177 4.188671 46 H 6.000109 4.197912 2.769643 2.164776 1.091979 47 H 6.785759 4.710588 3.502179 2.169737 1.092028 48 H 5.787991 4.239847 2.811950 2.173131 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430174 0.000000 18 C 2.224404 1.367015 0.000000 19 C 7.737214 6.608863 5.702230 0.000000 20 C 3.595711 2.535418 1.474260 4.228056 0.000000 21 C 4.715918 3.024382 2.501948 3.721252 1.401016 22 C 5.973069 4.402359 3.774188 2.455056 2.421066 23 C 6.315479 5.195758 4.264041 1.438199 2.789857 24 C 5.539872 4.939259 3.765078 2.455089 2.421106 25 C 4.155658 3.758775 2.487209 3.722255 1.400411 26 C 3.861044 6.236408 5.759128 10.320601 6.778019 27 C 4.886952 7.253006 6.586165 10.598118 7.418816 28 C 6.137007 8.538144 7.936195 11.945556 8.800195 29 C 6.574825 8.974280 8.560963 12.969348 9.574436 30 C 5.854371 8.178990 7.946974 12.751152 9.092726 31 C 4.506412 6.813612 6.585590 11.491142 7.752211 32 H 6.800954 8.037808 7.141606 9.013419 7.249271 33 H 5.688455 7.594455 7.199052 11.309737 8.077223 34 H 2.491253 4.247032 3.231121 7.128113 3.831401 35 H 2.120783 4.258911 4.328622 9.803767 5.703574 36 H 3.488816 1.079868 2.209844 6.601409 2.936476 37 H 4.818055 2.735078 2.724640 4.588617 2.160761 38 H 6.861915 5.068614 4.649494 2.673400 3.405636 39 H 6.185288 5.879512 4.636442 2.673568 3.405780 40 H 3.776135 4.027182 2.685653 4.597740 2.150617 41 H 4.925256 7.181232 6.338281 9.865951 6.985592 42 H 7.639991 10.041030 9.639100 13.994529 10.647891 43 H 6.488043 8.719383 8.630788 13.625223 9.850592 44 H 3.343495 5.070244 4.941669 9.816855 6.063101 45 H 2.571175 3.922996 3.505265 8.052865 4.428944 46 H 2.756835 4.791380 4.174448 8.554487 5.069065 47 H 2.695172 4.494772 4.396028 9.427194 5.581459 48 H 3.437663 5.711767 5.399363 10.229808 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791478 2.429000 1.399035 0.000000 25 C 2.417185 2.791904 2.407398 1.386977 0.000000 26 C 8.038529 9.087086 9.049367 7.956422 6.741361 27 C 8.739916 9.658197 9.424141 8.217693 7.125143 28 C 10.121816 11.044117 10.792477 9.567730 8.495602 29 C 10.855134 11.876501 11.753637 10.587234 9.434993 30 C 10.305343 11.424050 11.462451 10.392202 9.154383 31 C 8.942289 10.082109 10.176098 9.154750 7.887678 32 H 8.048605 8.503687 8.213368 7.426297 6.909873 33 H 9.089024 10.063277 10.127744 9.233062 8.166785 34 H 5.156312 6.042645 5.873910 4.757763 3.575233 35 H 6.798045 8.069633 8.394674 7.545851 6.169772 36 H 2.924928 4.245392 5.261077 5.279691 4.283392 37 H 1.084677 2.135868 3.386968 3.875943 3.403731 38 H 2.149434 1.084017 2.156697 3.409451 3.875878 39 H 3.875590 3.409611 2.155744 1.084140 2.150541 40 H 3.397594 3.875675 3.392193 2.145394 1.083807 41 H 8.327969 9.131594 8.763851 7.502317 6.511004 42 H 11.934461 12.946245 12.797295 11.611539 10.479500 43 H 11.012987 12.183743 12.307884 11.286803 10.016980 44 H 7.009446 8.170195 8.489791 7.733010 6.498230 45 H 5.364054 6.455502 6.741334 6.028986 4.846450 46 H 6.425893 7.411575 7.280907 6.125740 4.894310 47 H 6.780910 7.934536 8.076185 7.110863 5.798598 48 H 7.825965 8.926844 8.916363 7.805759 6.523886 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386404 0.000000 29 C 2.824421 2.432407 1.385487 0.000000 30 C 2.444344 2.791732 2.382295 1.391320 0.000000 31 C 1.394874 2.381559 2.719010 2.393265 1.384745 32 H 5.535141 5.465428 6.248009 7.018885 7.073659 33 H 3.043398 3.535435 3.903476 3.882121 3.429778 34 H 3.199839 3.616742 5.002665 5.884051 5.639086 35 H 2.742732 4.021996 4.969545 5.021423 4.065677 36 H 7.287449 8.326980 9.605655 10.008384 9.166610 37 H 8.326511 9.166659 10.530560 11.147747 10.474246 38 H 10.060919 10.677030 12.063158 12.864120 12.365053 39 H 8.193313 8.272412 9.574396 10.688361 10.633577 40 H 5.932055 6.200050 7.551009 8.542381 8.354862 41 H 2.150730 1.082291 2.146984 3.405947 3.873866 42 H 3.907412 3.405841 2.145196 1.083291 2.165955 43 H 3.410173 3.874705 3.380861 2.166492 1.083597 44 H 2.745811 3.989541 4.916501 4.968073 4.034084 45 H 3.457219 4.471221 5.688326 6.113564 5.417257 46 H 3.347685 3.694677 4.801036 5.517362 5.290633 47 H 4.007782 4.731272 5.657181 5.990702 5.436009 48 H 2.667953 3.178259 3.939117 4.281685 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378836 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434558 4.961667 4.921673 0.000000 35 H 2.796340 7.125294 4.721908 3.516433 0.000000 36 H 7.805356 8.858843 8.519232 5.287642 5.201745 37 H 9.092689 8.513486 9.254317 5.685253 6.805137 38 H 11.009539 9.271924 10.903628 7.066614 8.938737 39 H 9.468718 7.461922 9.518715 5.038180 8.088736 40 H 7.144400 6.516422 7.579722 2.784608 5.628424 41 H 3.371822 5.125728 4.123382 3.185468 4.516185 42 H 3.388289 7.777621 4.644127 6.937027 6.028229 43 H 2.134508 7.867171 3.944000 6.556891 4.533774 44 H 2.798994 5.164925 2.695704 3.630450 2.580849 45 H 4.098883 4.603520 3.799230 2.525222 3.094364 46 H 4.288876 7.318292 6.175738 2.625863 3.062901 47 H 4.442393 8.544972 6.759650 3.896175 2.514989 48 H 3.112249 7.776648 5.646739 3.726858 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305036 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294085 4.960021 4.302058 0.000000 40 H 4.753304 4.298057 4.959665 2.479336 0.000000 41 H 8.258006 8.867411 10.173417 7.452299 5.538379 42 H 11.070592 12.230835 13.938193 11.673693 9.567573 43 H 9.655084 11.096149 13.091502 11.582462 9.261798 44 H 5.956400 7.008687 8.972728 8.261527 6.070616 45 H 4.828857 5.473578 7.276897 6.600929 4.538097 46 H 5.804528 6.861503 8.438851 6.353890 4.009567 47 H 5.388478 6.969275 8.867936 7.527618 5.132979 48 H 6.710683 8.105672 9.918594 8.071355 5.681014 41 42 43 44 45 41 H 0.000000 42 H 4.286981 0.000000 43 H 4.956956 2.529018 0.000000 44 H 4.483778 5.965353 4.505849 0.000000 45 H 4.552384 7.168963 6.066302 1.778139 0.000000 46 H 3.523162 6.480459 6.127426 4.755497 4.377105 47 H 4.896278 6.911286 6.020678 4.916132 4.848280 48 H 3.518226 5.184323 4.622888 4.442623 4.751849 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776095 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722535 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988531870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000027 -0.000023 0.000032 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2354 1354. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2257 855. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000098 -0.000002770 -0.000001439 2 9 -0.000000524 -0.000001678 -0.000000273 3 9 0.000001564 0.000002891 0.000000697 4 8 -0.000000100 0.000000532 -0.000000188 5 7 0.000001048 0.000000567 0.000000358 6 7 -0.000003438 0.000001816 0.000001266 7 7 -0.000003085 0.000004063 0.000002099 8 7 0.000000503 -0.000000891 0.000000137 9 7 0.000001544 0.000001235 0.000000470 10 6 -0.000003293 0.000000507 0.000001531 11 6 -0.000002035 0.000001501 0.000001151 12 6 -0.000003868 -0.000000662 0.000001164 13 6 0.000001086 0.000001218 -0.000001345 14 6 -0.000001214 -0.000002770 -0.000001017 15 6 0.000003352 -0.000000411 -0.000000944 16 6 0.000001089 -0.000000976 -0.000001542 17 6 0.000000520 -0.000002766 -0.000001859 18 6 0.000000533 -0.000001889 -0.000000259 19 6 0.000001073 0.000000485 -0.000000069 20 6 0.000001188 -0.000001151 -0.000000868 21 6 0.000000110 -0.000001525 -0.000001121 22 6 0.000001238 -0.000001367 -0.000000137 23 6 0.000000248 0.000000728 -0.000000972 24 6 0.000002412 -0.000000001 0.000001137 25 6 -0.000000218 0.000000947 -0.000000074 26 6 -0.000000940 0.000000388 0.000001361 27 6 0.000000559 0.000002067 -0.000000292 28 6 0.000000495 0.000001709 0.000001714 29 6 -0.000000305 0.000001131 0.000000677 30 6 -0.000000395 0.000000346 -0.000000494 31 6 -0.000000399 -0.000000479 0.000001381 32 1 -0.000002967 0.000003174 0.000001889 33 1 -0.000002925 0.000000178 0.000001075 34 1 0.000000645 0.000000567 0.000000520 35 1 0.000000066 -0.000001700 -0.000000849 36 1 0.000000031 -0.000003229 -0.000001556 37 1 -0.000000292 -0.000002467 -0.000001056 38 1 0.000000127 -0.000001399 -0.000000786 39 1 0.000001538 0.000001719 0.000000210 40 1 0.000001411 0.000000584 -0.000000176 41 1 0.000001123 0.000001936 0.000000434 42 1 0.000000059 0.000001652 0.000000550 43 1 -0.000000523 -0.000000451 -0.000000118 44 1 -0.000001554 -0.000000657 0.000000073 45 1 -0.000001103 -0.000000404 0.000000159 46 1 0.000001924 -0.000000347 -0.000000817 47 1 0.000001953 -0.000001661 -0.000001311 48 1 0.000001835 -0.000000293 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004063 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001702 RMS 0.000000355 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.22D-10 DEPred=-3.54D-10 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.25D-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 --- 0.00150 0.00239 0.00308 0.00354 0.00726 Eigenvalues --- 0.00967 0.01121 0.01236 0.01335 0.01638 Eigenvalues --- 0.01764 0.01795 0.01868 0.02090 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02187 0.02201 Eigenvalues --- 0.02209 0.02214 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02263 0.02268 0.02279 0.02389 Eigenvalues --- 0.02418 0.02487 0.02637 0.02865 0.03745 Eigenvalues --- 0.04482 0.04833 0.05108 0.05149 0.05557 Eigenvalues --- 0.05583 0.05670 0.05922 0.06731 0.06919 Eigenvalues --- 0.07531 0.08494 0.08631 0.09547 0.12758 Eigenvalues --- 0.15232 0.15623 0.15769 0.15969 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16025 0.16076 0.16213 0.16921 0.17467 Eigenvalues --- 0.18969 0.19871 0.20854 0.22008 0.22224 Eigenvalues --- 0.22546 0.22898 0.23274 0.23562 0.23986 Eigenvalues --- 0.24426 0.24596 0.24831 0.24844 0.25004 Eigenvalues --- 0.25038 0.25216 0.25486 0.25949 0.26499 Eigenvalues --- 0.28654 0.29312 0.29861 0.30658 0.31889 Eigenvalues --- 0.33122 0.33643 0.34534 0.34601 0.34641 Eigenvalues --- 0.34689 0.34780 0.34985 0.35364 0.35393 Eigenvalues --- 0.35494 0.35502 0.35546 0.35567 0.35601 Eigenvalues --- 0.35691 0.35795 0.36123 0.36310 0.36879 Eigenvalues --- 0.39247 0.39882 0.40547 0.41981 0.42541 Eigenvalues --- 0.43128 0.43689 0.45800 0.45964 0.46635 Eigenvalues --- 0.46829 0.46963 0.47305 0.47638 0.47790 Eigenvalues --- 0.48062 0.49662 0.50343 0.51960 0.52490 Eigenvalues --- 0.53570 0.53960 0.55798 0.56167 0.60190 Eigenvalues --- 0.64974 0.68339 1.30162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.13237029D-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= 1.50077749D-03 Quartic linear search produced a step of 0.09549. Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53933 0.00000 -0.00000 0.00000 -0.00000 2.53933 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54213 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 -0.00000 -0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18812 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87993 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06363 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95446 0.00000 -0.00000 0.00000 0.00000 1.95446 A9 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00636 A10 2.12421 -0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14316 -0.00000 -0.00000 -0.00001 -0.00001 2.14315 A14 2.21344 0.00000 0.00000 0.00001 0.00001 2.21345 A15 1.94485 -0.00000 -0.00000 -0.00000 -0.00001 1.94484 A16 1.90262 -0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 -0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 -0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91967 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 -0.00000 -0.00000 -0.00001 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00001 0.00001 1.91080 A31 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 0.00000 1.88985 A33 1.91751 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99396 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 -0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 -0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08173 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 -0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 -0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09023 -0.00000 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D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00040 -0.00000 -0.00000 -0.00000 -0.00000 -0.00040 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.119946D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.946498 6.664020 2 9 0 -2.012784 10.802634 2.890058 3 9 0 2.348993 9.531843 -0.058545 4 8 0 1.107082 8.410651 4.440567 5 7 0 1.134646 11.169491 5.058028 6 7 0 2.181894 10.899880 5.862993 7 7 0 2.704172 12.552633 4.414227 8 7 0 -0.482829 7.355921 6.490466 9 7 0 3.712405 4.226344 12.040518 10 6 0 3.095865 11.753437 5.441920 11 6 0 1.464730 12.150888 4.199213 12 6 0 -0.086670 10.392510 5.137523 13 6 0 -0.045098 9.172609 4.181978 14 6 0 -1.330097 8.307381 4.365559 15 6 0 -1.303028 7.078782 3.446441 16 6 0 -1.462955 7.860289 5.798197 17 6 0 -2.194783 7.255430 8.035229 18 6 0 -0.875932 7.013135 7.769418 19 6 0 2.938018 4.699506 11.321368 20 6 0 0.107562 6.424892 8.696863 21 6 0 -0.142888 6.373017 10.074336 22 6 0 0.779669 5.805114 10.938673 23 6 0 1.975812 5.286781 10.428236 24 6 0 2.242422 5.340816 9.055903 25 6 0 1.310256 5.907803 8.199575 26 6 0 0.060307 9.664766 2.743502 27 6 0 1.174493 9.354237 1.964886 28 6 0 1.264611 9.844097 0.671042 29 6 0 0.284944 10.642497 0.103250 30 6 0 -0.831510 10.958373 0.871054 31 6 0 -0.921436 10.467668 2.162812 32 1 0 4.075738 11.805730 5.894764 33 1 0 0.778469 12.534909 3.456751 34 1 0 0.975847 7.977038 5.303252 35 1 0 -2.195568 8.927421 4.118249 36 1 0 -2.751337 7.050666 8.937689 37 1 0 -1.056937 6.793892 10.479185 38 1 0 0.584560 5.768073 12.004343 39 1 0 3.171467 4.937938 8.668704 40 1 0 1.505907 5.947206 7.134302 41 1 0 1.965221 8.737799 2.372449 42 1 0 0.398084 11.004577 -0.911451 43 1 0 -1.631128 11.579048 0.484329 44 1 0 -0.934612 11.038100 4.903034 45 1 0 -0.171765 10.052258 6.171087 46 1 0 -0.414822 6.478795 3.655060 47 1 0 -2.190646 6.464208 3.610631 48 1 0 -1.282584 7.385429 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827365 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661092 4.226018 4.800149 0.000000 5 N 5.455148 3.839400 5.507799 2.827228 0.000000 6 N 5.986263 5.142288 6.079808 3.061826 1.348105 7 N 7.641749 5.256926 5.408976 4.439302 2.188829 8 N 2.555539 5.213783 7.459450 2.800421 4.383084 9 N 9.343928 12.639474 13.281361 9.058443 10.178767 10 C 7.259318 5.789156 5.978998 4.016489 2.082005 11 C 6.584685 3.952819 5.076399 3.765041 1.345235 12 C 4.072734 2.988180 5.802787 2.416310 1.449701 13 C 4.022284 2.863185 4.882905 1.405335 2.479273 14 C 2.842524 2.978162 5.882832 2.440519 3.840071 15 C 3.723126 3.831499 5.624917 2.927592 5.027263 16 C 1.734242 4.173365 7.185156 2.958233 4.271557 17 C 1.717015 6.252085 9.557047 5.015819 5.938746 18 C 2.539577 6.281791 8.832952 4.119059 5.354378 19 C 8.188855 11.525867 12.377433 8.029343 9.183806 20 C 3.984578 7.574925 9.556900 4.801910 6.066898 21 C 4.696791 8.644760 10.902428 6.119945 7.057026 22 C 6.071796 9.876903 11.717086 7.008666 7.967719 23 C 6.755481 10.156656 11.319558 6.809217 8.009555 24 C 6.293522 9.271240 10.032410 5.658111 7.154274 25 C 4.977550 7.949399 9.077951 4.520583 6.130704 26 C 5.240616 2.369373 3.620390 2.355541 2.962336 27 C 6.417436 3.621123 2.346331 2.650264 3.586679 28 C 7.575647 4.072363 1.343758 4.035951 4.584670 29 C 7.801415 3.615453 2.349474 4.946652 5.054655 30 C 6.868307 2.344364 3.607595 4.794836 4.630453 31 C 5.548483 1.353562 4.062746 3.678909 3.619710 32 H 8.064183 6.863276 6.602583 4.738583 3.123291 33 H 6.733471 3.333618 4.882854 4.252692 2.134319 34 H 4.167510 4.768587 5.749071 0.974407 3.205794 35 H 2.834132 2.249064 6.201933 3.358338 4.123153 36 H 2.452945 7.155177 10.634935 6.079561 6.864208 37 H 4.417866 8.635885 11.407914 6.615270 7.303277 38 H 6.771312 10.731412 12.759015 8.029132 8.816418 39 H 7.120634 9.729536 9.896733 5.847954 7.484510 40 H 4.918393 7.346426 8.080685 3.672034 5.632141 41 H 6.582731 4.511761 2.586024 2.262861 3.716896 42 H 8.833874 4.506055 2.588907 5.989593 6.017009 43 H 7.290968 2.556562 4.508561 5.760933 5.360593 44 H 4.095601 2.295642 6.137438 3.359446 2.079210 45 H 3.531134 3.836348 6.740429 2.706478 2.047883 46 H 4.207356 4.672718 5.545326 2.581720 5.135348 47 H 3.480961 4.401455 6.594056 3.918220 5.940726 48 H 4.619052 3.528787 4.881740 3.306443 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.439997 0.000000 9 N 9.221733 11.335958 7.628717 0.000000 10 C 1.319547 1.359518 5.765817 10.028896 0.000000 11 C 2.201706 1.320548 5.659905 11.372621 2.088753 12 C 2.435183 3.602512 3.347875 10.005294 3.474667 13 C 3.281580 4.363139 2.970030 10.017036 4.256028 14 C 4.614915 5.856608 2.477573 10.049213 5.711654 15 C 5.708345 6.852540 3.164747 10.351287 6.721949 16 C 4.746392 6.426384 1.301641 8.885745 6.005528 17 C 6.095566 8.072904 2.308068 7.753230 7.412711 18 C 5.300146 7.400034 1.381214 6.860126 6.607790 19 C 8.295192 10.461113 6.488170 1.157901 9.184267 20 C 5.688514 7.914074 2.466489 5.385957 6.922283 21 C 6.605491 8.850438 3.731727 4.830875 7.803699 22 C 7.327032 9.581290 4.877033 3.508207 8.423871 23 C 7.238148 9.459990 5.082547 2.596100 8.242300 24 C 6.411048 8.588870 4.250778 3.508678 7.410193 25 C 5.580341 7.773393 2.869365 4.832232 6.705558 26 C 3.969618 4.256891 4.434580 11.373160 4.567124 27 C 4.312669 4.309168 5.217361 11.586831 4.640862 28 C 5.377029 4.839414 6.565840 12.915720 5.455304 29 C 6.069539 5.299604 7.224097 13.979016 6.134889 30 C 5.831251 5.253265 6.684088 13.810297 6.078587 31 C 4.848588 4.749840 5.348264 12.569633 5.342701 32 H 2.099576 2.151987 6.398139 9.764701 1.080719 33 H 3.230004 2.150676 6.133206 12.301272 3.149908 34 H 3.211054 4.971272 1.980656 8.182127 4.333001 35 H 5.108512 6.102231 3.321220 10.943793 6.143105 36 H 6.971870 8.971952 3.350852 7.706122 8.278057 37 H 6.975557 9.170211 4.068828 5.637081 8.198591 38 H 8.161072 10.398696 5.836388 3.487356 9.230203 39 H 6.663034 8.735132 4.893388 3.488281 7.541146 40 H 5.157729 7.243363 2.520729 5.648093 6.253355 41 H 4.111622 4.389517 4.986040 10.810987 4.449053 42 H 7.006142 6.006443 8.299221 14.989418 6.942920 43 H 6.628004 5.931846 7.431491 14.702418 6.852195 44 H 3.263930 3.971586 4.035156 10.905891 4.128783 45 H 2.520535 4.196362 2.732946 9.136644 3.755410 46 H 5.582463 6.869932 2.968754 9.613711 6.583284 47 H 6.623249 7.853275 3.464858 10.531716 7.699141 48 H 6.029783 6.830689 4.169718 11.309407 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339164 1.550146 0.000000 14 C 4.755131 2.547509 1.559982 0.000000 15 C 5.826955 3.914087 2.550983 1.534590 0.000000 16 C 5.434825 2.956821 2.518862 1.506650 2.483362 17 C 7.216132 4.762574 4.810849 3.914174 4.677971 18 C 6.679938 4.355454 4.268880 3.669822 4.344520 19 C 10.412433 8.933027 8.937478 8.922827 9.255372 20 C 7.406604 5.333724 5.287480 4.936682 5.475790 21 C 8.395553 6.366444 6.524351 6.143400 6.765577 22 C 9.282159 7.446347 7.594286 7.342907 7.879937 23 C 9.283205 7.636356 7.628857 7.537182 7.918808 24 C 8.400555 6.804262 6.608368 6.600208 6.859797 25 C 7.416392 5.607153 5.351357 5.237282 5.549120 26 C 3.205043 2.506502 1.523989 2.531163 3.006679 27 C 3.591338 3.568497 2.536906 3.623825 3.675706 28 C 4.220109 4.698529 3.806955 4.769011 4.684291 29 C 4.521510 5.054157 4.348048 5.121367 5.137961 30 C 4.215620 4.367809 3.843126 4.414512 4.680403 31 C 3.560048 3.090532 2.553855 3.112223 3.643880 32 H 3.132314 4.460521 5.181529 6.618154 7.567658 33 H 1.081516 2.857155 3.536846 4.810818 5.839697 34 H 4.344989 2.644034 1.931055 2.511130 3.073741 35 H 4.878019 2.762762 2.165341 1.093001 2.159958 36 H 8.138835 5.719233 5.868829 4.950114 5.679101 37 H 8.631006 6.513434 6.807123 6.304101 7.042813 38 H 10.121022 8.305973 8.554340 8.274360 8.861075 39 H 8.655400 7.268910 6.957689 7.080557 7.202525 40 H 6.863098 5.126807 4.639510 4.612948 4.771887 41 H 3.903425 3.820204 2.739496 3.875161 3.819326 42 H 5.345151 6.099156 5.430979 6.173192 6.107116 43 H 4.869466 5.044347 4.688182 5.085112 5.397605 44 H 2.736878 1.091227 2.188884 2.811070 4.234807 45 H 3.312198 1.091452 2.178619 2.765187 4.188677 46 H 6.000121 4.197921 2.769652 2.164778 1.091979 47 H 6.785759 4.710591 3.502179 2.169735 1.092028 48 H 5.787982 4.239842 2.811940 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608866 5.702231 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715922 3.024382 2.501950 3.721251 1.401017 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195760 4.264042 1.438199 2.789858 24 C 5.539875 4.939263 3.765081 2.455089 2.421107 25 C 4.155661 3.758777 2.487210 3.722255 1.400411 26 C 3.861040 6.236402 5.759126 10.320602 6.778018 27 C 4.886951 7.253005 6.586167 10.598127 7.418823 28 C 6.137005 8.538141 7.936197 11.945566 8.800201 29 C 6.574820 8.974272 8.560960 12.969353 9.574437 30 C 5.854365 8.178980 7.946969 12.751150 9.092723 31 C 4.506405 6.813601 6.585582 11.491136 7.752206 32 H 6.800952 8.037802 7.141592 9.013371 7.249248 33 H 5.688446 7.594445 7.199037 11.309704 8.077203 34 H 2.491256 4.247036 3.231126 7.128117 3.831406 35 H 2.120782 4.258907 4.328622 9.803769 5.703575 36 H 3.488814 1.079868 2.209844 6.601413 2.936477 37 H 4.818060 2.735075 2.724641 4.588615 2.160761 38 H 6.861919 5.068614 4.649495 2.673398 3.405637 39 H 6.185290 5.879516 4.636443 2.673569 3.405781 40 H 3.776136 4.027186 2.685653 4.597740 2.150616 41 H 4.925258 7.181235 6.338288 9.865966 6.985603 42 H 7.639986 10.041023 9.639098 13.994536 10.647892 43 H 6.488038 8.719373 8.630782 13.625219 9.850588 44 H 3.343493 5.070233 4.941654 9.816824 6.063081 45 H 2.571175 3.922993 3.505251 8.052832 4.428922 46 H 2.756836 4.791378 4.174456 8.554512 5.069080 47 H 2.695185 4.494787 4.396055 9.427239 5.581493 48 H 3.437664 5.711770 5.399371 10.229826 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791478 2.429000 1.399034 0.000000 25 C 2.417185 2.791904 2.407397 1.386978 0.000000 26 C 8.038534 9.087091 9.049367 7.956418 6.741356 27 C 8.739929 9.658210 9.424150 8.217698 7.125145 28 C 10.121828 11.044130 10.792487 9.567735 8.495605 29 C 10.855140 11.876507 11.753640 10.587235 9.434992 30 C 10.305344 11.424051 11.462449 10.392198 9.154379 31 C 8.942288 10.082108 10.176092 9.154743 7.887669 32 H 8.048603 8.503674 8.213328 7.426235 6.909818 33 H 9.089018 10.063265 10.127714 9.233020 8.166745 34 H 5.156326 6.042657 5.873914 4.757759 3.575227 35 H 6.798048 8.069636 8.394677 7.545855 6.169774 36 H 2.924925 4.245391 5.261080 5.279697 4.283397 37 H 1.084677 2.135868 3.386967 3.875943 3.403730 38 H 2.149434 1.084017 2.156697 3.409451 3.875877 39 H 3.875591 3.409612 2.155744 1.084139 2.150541 40 H 3.397593 3.875674 3.392192 2.145394 1.083807 41 H 8.327988 9.131614 8.763865 7.502326 6.511010 42 H 11.934467 12.946252 12.797301 11.611543 10.479501 43 H 11.012986 12.183742 12.307880 11.286798 10.016974 44 H 7.009436 8.170180 8.489764 7.732976 6.498197 45 H 5.364047 6.455488 6.741303 6.028943 4.846407 46 H 6.425904 7.411590 7.280929 6.125769 4.894337 47 H 6.780937 7.934568 8.076227 7.110914 5.798647 48 H 7.825975 8.926857 8.916380 7.805780 6.523905 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386404 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382297 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384745 32 H 5.535148 5.465435 6.248016 7.018893 7.073667 33 H 3.043387 3.535417 3.903457 3.882108 3.429771 34 H 3.199838 3.616743 5.002666 5.884050 5.639085 35 H 2.742732 4.021996 4.969544 5.021418 4.065673 36 H 7.287442 8.326978 9.605652 10.008375 9.166598 37 H 8.326521 9.166676 10.530575 11.147755 10.474250 38 H 10.060927 10.677046 12.063174 12.864129 12.365056 39 H 8.193305 8.272411 9.574398 10.688359 10.633571 40 H 5.932044 6.200045 7.551008 8.542377 8.354855 41 H 2.150731 1.082291 2.146983 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165954 43 H 3.410174 3.874705 3.380861 2.166491 1.083597 44 H 2.745814 3.989541 4.916501 4.968073 4.034087 45 H 3.457217 4.471217 5.688322 6.113560 5.417256 46 H 3.347700 3.694696 4.801054 5.517376 5.290646 47 H 4.007777 4.731269 5.657176 5.990691 5.435997 48 H 2.667943 3.178247 3.939108 4.281677 3.911750 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972783 4.165045 0.000000 34 H 4.434556 4.961662 4.921658 0.000000 35 H 2.796337 7.125303 4.721911 3.516438 0.000000 36 H 7.805343 8.858836 8.519221 5.287646 5.201739 37 H 9.092692 8.513507 9.254328 5.685273 6.805140 38 H 11.009539 9.271925 10.903624 7.066630 8.938740 39 H 9.468706 7.461837 9.518659 5.038169 8.088738 40 H 7.144388 6.516348 7.579669 2.784587 5.628425 41 H 3.371822 5.125737 4.123364 3.185471 4.516186 42 H 3.388288 7.777631 4.644114 6.937026 6.028224 43 H 2.134510 7.867179 3.943998 6.556891 4.533772 44 H 2.798997 5.164919 2.695704 3.630445 2.580865 45 H 4.098883 4.603510 3.799227 2.525211 3.094379 46 H 4.288888 7.318308 6.175741 2.625876 3.062902 47 H 4.442383 8.544981 6.759640 3.896191 2.514979 48 H 3.112244 7.776642 5.646722 3.726854 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.305024 0.000000 38 H 4.709313 2.464330 0.000000 39 H 6.294092 4.960021 4.302058 0.000000 40 H 4.753310 4.298056 4.959664 2.479335 0.000000 41 H 8.258009 8.867434 10.173440 7.452302 5.538378 42 H 11.070583 12.230844 13.938202 11.673694 9.567571 43 H 9.655071 11.096151 13.091502 11.582455 9.261791 44 H 5.956388 7.008689 8.972717 8.261485 6.070576 45 H 4.828854 5.473590 7.276891 6.600876 4.538041 46 H 5.804524 6.861507 8.438863 6.353923 4.009602 47 H 5.388492 6.969291 8.867963 7.527673 5.133035 48 H 6.710686 8.105679 9.918605 8.071378 5.681036 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529015 0.000000 44 H 4.483779 5.965353 4.505853 0.000000 45 H 4.552380 7.168960 6.066304 1.778139 0.000000 46 H 3.523180 6.480473 6.127439 4.755510 4.377111 47 H 4.896279 6.911273 6.020665 4.916138 4.848290 48 H 3.518212 5.184315 4.622888 4.442627 4.751847 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722537 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995390061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000003 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2219 1141. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000254 -0.000003285 -0.000001528 2 9 -0.000000650 -0.000001349 -0.000000232 3 9 0.000001518 0.000002937 0.000000610 4 8 0.000000590 0.000000542 0.000000300 5 7 -0.000001410 0.000001036 0.000000183 6 7 -0.000001811 0.000000715 0.000000476 7 7 -0.000002216 0.000000713 0.000000739 8 7 -0.000000079 -0.000001125 -0.000000463 9 7 0.000000930 0.000001335 -0.000000158 10 6 -0.000003194 0.000003818 0.000003098 11 6 -0.000003324 0.000002059 0.000002639 12 6 -0.000002229 -0.000001468 0.000000197 13 6 -0.000000472 0.000001223 -0.000000586 14 6 0.000000672 -0.000001579 -0.000000556 15 6 0.000002306 -0.000000571 -0.000000549 16 6 0.000000928 -0.000001459 -0.000000748 17 6 0.000000135 -0.000002588 -0.000001157 18 6 0.000000704 -0.000001639 -0.000000672 19 6 0.000001771 0.000000483 0.000000579 20 6 0.000000978 -0.000001095 -0.000000682 21 6 0.000000311 -0.000001543 -0.000001246 22 6 0.000000912 -0.000001146 -0.000000748 23 6 0.000000448 0.000000384 -0.000000532 24 6 0.000001388 0.000000595 0.000000567 25 6 0.000000388 0.000000532 -0.000000077 26 6 -0.000000267 0.000000428 0.000000398 27 6 0.000000956 0.000001583 0.000000097 28 6 -0.000000324 0.000001989 0.000001629 29 6 0.000000492 0.000001271 0.000000093 30 6 -0.000000274 0.000000039 0.000000076 31 6 -0.000000822 -0.000000321 0.000000668 32 1 -0.000002845 0.000003047 0.000001950 33 1 -0.000002558 0.000000677 0.000001006 34 1 0.000000559 0.000000540 0.000000300 35 1 0.000000033 -0.000001606 -0.000000830 36 1 0.000000021 -0.000003325 -0.000001411 37 1 -0.000000386 -0.000002299 -0.000000927 38 1 0.000000112 -0.000001373 -0.000000638 39 1 0.000001728 0.000001582 0.000000185 40 1 0.000001492 0.000000574 -0.000000290 41 1 0.000000880 0.000002196 0.000000497 42 1 0.000000055 0.000001585 0.000000705 43 1 -0.000000797 -0.000000438 -0.000000021 44 1 -0.000001921 -0.000000640 -0.000000261 45 1 -0.000001261 -0.000000475 0.000000317 46 1 0.000002166 -0.000000172 -0.000000844 47 1 0.000002111 -0.000001793 -0.000001378 48 1 0.000002003 -0.000000594 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 RMS 0.000001355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001075 RMS 0.000000217 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= -8.59D-11 DEPred=-1.12D-10 R= 7.67D-01 Trust test= 7.67D-01 RLast= 1.04D-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 --- 0.00140 0.00262 0.00312 0.00400 0.00735 Eigenvalues --- 0.00983 0.01035 0.01149 0.01291 0.01637 Eigenvalues --- 0.01741 0.01797 0.01866 0.02088 0.02100 Eigenvalues --- 0.02150 0.02157 0.02183 0.02188 0.02200 Eigenvalues --- 0.02209 0.02211 0.02216 0.02222 0.02233 Eigenvalues --- 0.02243 0.02259 0.02267 0.02279 0.02391 Eigenvalues --- 0.02410 0.02493 0.02739 0.03566 0.04392 Eigenvalues --- 0.04607 0.04941 0.05133 0.05422 0.05488 Eigenvalues --- 0.05656 0.05693 0.05908 0.06809 0.06927 Eigenvalues --- 0.07567 0.08489 0.08653 0.09462 0.12778 Eigenvalues --- 0.15047 0.15615 0.15714 0.15971 0.15996 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16027 0.16083 0.16189 0.17067 0.17539 Eigenvalues --- 0.18850 0.19929 0.20619 0.22010 0.22332 Eigenvalues --- 0.22601 0.22901 0.23280 0.23539 0.24086 Eigenvalues --- 0.24407 0.24611 0.24828 0.24854 0.25006 Eigenvalues --- 0.25044 0.25192 0.25562 0.25945 0.26634 Eigenvalues --- 0.28474 0.29326 0.29825 0.30553 0.31150 Eigenvalues --- 0.33133 0.33672 0.34416 0.34574 0.34615 Eigenvalues --- 0.34679 0.34862 0.34977 0.35364 0.35395 Eigenvalues --- 0.35494 0.35510 0.35547 0.35582 0.35600 Eigenvalues --- 0.35633 0.35798 0.36094 0.36294 0.37117 Eigenvalues --- 0.39197 0.39841 0.40739 0.42006 0.42533 Eigenvalues --- 0.43066 0.43667 0.45805 0.45969 0.46561 Eigenvalues --- 0.46907 0.46973 0.47287 0.47646 0.47723 Eigenvalues --- 0.48096 0.49737 0.50274 0.50970 0.52618 Eigenvalues --- 0.53466 0.53767 0.54445 0.56113 0.60231 Eigenvalues --- 0.65072 0.68984 1.30434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.75581713D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40424722D-03 Quartic linear search produced a step of -0.20625. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53933 0.00000 0.00000 0.00000 0.00000 2.53933 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54213 -0.00000 -0.00000 -0.00000 -0.00000 2.54213 R9 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 -0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 0.00000 0.00000 2.18812 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 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1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95446 0.00000 -0.00000 0.00000 0.00000 1.95447 A9 2.00636 -0.00000 -0.00000 0.00000 0.00000 2.00636 A10 2.12421 0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 -0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 -0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 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D100 0.00416 0.00000 -0.00000 0.00000 0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D102 0.02590 0.00000 -0.00000 0.00000 0.00000 0.02590 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 -0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 -0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00126 D116 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00040 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.923821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.946540 6.664029 2 9 0 -2.012793 10.802612 2.890056 3 9 0 2.348998 9.531870 -0.058549 4 8 0 1.107090 8.410657 4.440564 5 7 0 1.134639 11.169496 5.058020 6 7 0 2.181879 10.899900 5.862999 7 7 0 2.704158 12.552651 4.414230 8 7 0 -0.482822 7.355910 6.490463 9 7 0 3.712384 4.226295 12.040516 10 6 0 3.095843 11.753472 5.441939 11 6 0 1.464720 12.150895 4.199207 12 6 0 -0.086676 10.392510 5.137515 13 6 0 -0.045094 9.172608 4.181972 14 6 0 -1.330087 8.307369 4.365554 15 6 0 -1.303004 7.078765 3.446445 16 6 0 -1.462943 7.860291 5.798196 17 6 0 -2.194765 7.255478 8.035242 18 6 0 -0.875923 7.013148 7.769423 19 6 0 2.938003 4.699467 11.321366 20 6 0 0.107566 6.424893 8.696867 21 6 0 -0.142873 6.373038 10.074342 22 6 0 0.779679 5.805124 10.938678 23 6 0 1.975804 5.286755 10.428235 24 6 0 2.242403 5.340768 9.055901 25 6 0 1.310242 5.907769 8.199574 26 6 0 0.060307 9.664764 2.743497 27 6 0 1.174498 9.354248 1.964881 28 6 0 1.264611 9.844111 0.671038 29 6 0 0.284935 10.642499 0.103246 30 6 0 -0.831522 10.958363 0.871049 31 6 0 -0.921443 10.467657 2.162809 32 1 0 4.075710 11.805777 5.894794 33 1 0 0.778463 12.534901 3.456734 34 1 0 0.975858 7.977045 5.303251 35 1 0 -2.195562 8.927400 4.118236 36 1 0 -2.751317 7.050740 8.937709 37 1 0 -1.056909 6.793938 10.479194 38 1 0 0.584578 5.768099 12.004350 39 1 0 3.171434 4.937862 8.668697 40 1 0 1.505884 5.947155 7.134299 41 1 0 1.965233 8.737819 2.372444 42 1 0 0.398070 11.004580 -0.911455 43 1 0 -1.631146 11.579030 0.484324 44 1 0 -0.934619 11.038097 4.903021 45 1 0 -0.171770 10.052261 6.171080 46 1 0 -0.414803 6.478776 3.655081 47 1 0 -2.190627 6.464195 3.610624 48 1 0 -1.282544 7.385407 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827330 0.000000 3 F 8.713482 5.416113 0.000000 4 O 4.661083 4.226014 4.800153 0.000000 5 N 5.455110 3.839401 5.507791 2.827226 0.000000 6 N 5.986222 5.142289 6.079816 3.061833 1.348105 7 N 7.641710 5.256935 5.408975 4.439306 2.188829 8 N 2.555539 5.213780 7.459461 2.800428 4.383094 9 N 9.343929 12.639483 13.281389 9.058461 10.178805 10 C 7.259276 5.789162 5.979018 4.016504 2.082004 11 C 6.584648 3.952827 5.076389 3.765041 1.345235 12 C 4.072697 2.988174 5.802782 2.416311 1.449703 13 C 4.022268 2.863181 4.882905 1.405335 2.479273 14 C 2.842523 2.978157 5.882836 2.440518 3.840073 15 C 3.723147 3.831502 5.624928 2.927586 5.027262 16 C 1.734242 4.173353 7.185160 2.958232 4.271550 17 C 1.717015 6.252057 9.557049 5.015814 5.938714 18 C 2.539577 6.281778 8.832962 4.119062 5.354372 19 C 8.188856 11.525874 12.377460 8.029359 9.183840 20 C 3.984579 7.574919 9.556915 4.801918 6.066906 21 C 4.696792 8.644750 10.902436 6.119947 7.057020 22 C 6.071797 9.876897 11.717098 7.008672 7.967724 23 C 6.755482 10.156660 11.319581 6.809231 8.009582 24 C 6.293523 9.271250 10.032442 5.658134 7.154318 25 C 4.977549 7.949405 9.077979 4.520605 6.130740 26 C 5.240601 2.369372 3.620390 2.355542 2.962335 27 C 6.417430 3.621123 2.346330 2.650267 3.586673 28 C 7.575639 4.072363 1.343758 4.035954 4.584664 29 C 7.801400 3.615453 2.349474 4.946654 5.054653 30 C 6.868285 2.344365 3.607595 4.794837 4.630453 31 C 5.548459 1.353561 4.062747 3.678908 3.619710 32 H 8.064141 6.863284 6.602611 4.738600 3.123290 33 H 6.733434 3.333625 4.882826 4.252682 2.134317 34 H 4.167504 4.768582 5.749077 0.974407 3.205791 35 H 2.834126 2.249056 6.201931 3.358337 4.123158 36 H 2.452944 7.155143 10.634936 6.079555 6.864167 37 H 4.417869 8.635867 11.407914 6.615264 7.303254 38 H 6.771314 10.731403 12.759023 8.029133 8.816414 39 H 7.120633 9.729553 9.896774 5.847985 7.484570 40 H 4.918391 7.346438 8.080723 3.672068 5.632194 41 H 6.582732 4.511761 2.586023 2.262867 3.716889 42 H 8.833859 4.506055 2.588908 5.989595 6.017006 43 H 7.290943 2.556565 4.508561 5.760934 5.360595 44 H 4.095563 2.295636 6.137429 3.359447 2.079211 45 H 3.531093 3.836341 6.740426 2.706480 2.047882 46 H 4.207368 4.672729 5.545360 2.581725 5.135354 47 H 3.480999 4.401444 6.594062 3.918221 5.940725 48 H 4.619073 3.528796 4.881738 3.306424 5.218847 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.478193 6.440008 0.000000 9 N 9.221776 11.336003 7.628718 0.000000 10 C 1.319547 1.359519 5.765830 10.028944 0.000000 11 C 2.201706 1.320548 5.659917 11.372660 2.088753 12 C 2.435183 3.602513 3.347886 10.005323 3.474668 13 C 3.281585 4.363143 2.970038 10.017053 4.256038 14 C 4.614918 5.856613 2.477574 10.049215 5.711662 15 C 5.708346 6.852546 3.164736 10.351269 6.721959 16 C 4.746383 6.426378 1.301641 8.885747 6.005523 17 C 6.095529 8.072869 2.308068 7.753231 7.412672 18 C 5.300136 7.400026 1.381214 6.860127 6.607781 19 C 8.295231 10.461153 6.488171 1.157901 9.184310 20 C 5.688520 7.914081 2.466489 5.385957 6.922290 21 C 6.605480 8.850428 3.731728 4.830875 7.803685 22 C 7.327034 9.581292 4.877034 3.508206 8.423870 23 C 7.238179 9.460021 5.082548 2.596100 8.242333 24 C 6.411102 8.588922 4.250779 3.508678 7.410253 25 C 5.580386 7.773435 2.869365 4.832233 6.705606 26 C 3.969625 4.256899 4.434586 11.373178 4.567140 27 C 4.312677 4.309170 5.217371 11.586854 4.640881 28 C 5.377037 4.839418 6.565849 12.915745 5.455324 29 C 6.069548 5.299614 7.224103 13.979038 6.134909 30 C 5.831258 5.253277 6.684091 13.810315 6.078604 31 C 4.848593 4.749851 5.348266 12.569648 5.342715 32 H 2.099576 2.151986 6.398153 9.764756 1.080719 33 H 3.230003 2.150678 6.133213 12.301306 3.149908 34 H 3.211056 4.971272 1.980664 8.182142 4.333009 35 H 5.108517 6.102238 3.321222 10.943799 6.143113 36 H 6.971822 8.971906 3.350852 7.706123 8.278005 37 H 6.975524 9.170179 4.068829 5.637081 8.198552 38 H 8.161062 10.398687 5.836389 3.487354 9.230188 39 H 6.663111 8.735208 4.893388 3.488283 7.541234 40 H 5.157795 7.243426 2.520728 5.648094 6.253428 41 H 4.111630 4.389515 4.986054 10.811013 4.449072 42 H 7.006151 6.006453 8.299226 14.989442 6.942941 43 H 6.628011 5.931859 7.431493 14.702435 6.852211 44 H 3.263927 3.971585 4.035169 10.905921 4.128778 45 H 2.520530 4.196359 2.732960 9.136674 3.755404 46 H 5.582472 6.869947 2.968734 9.613681 6.583305 47 H 6.623254 7.853280 3.464856 10.531705 7.699151 48 H 6.029777 6.830687 4.169706 11.309383 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339166 1.550146 0.000000 14 C 4.755135 2.547510 1.559984 0.000000 15 C 5.826959 3.914087 2.550984 1.534589 0.000000 16 C 5.434820 2.956813 2.518859 1.506650 2.483364 17 C 7.216101 4.762545 4.810838 3.914173 4.677983 18 C 6.679932 4.355449 4.268881 3.669823 4.344519 19 C 10.412468 8.933053 8.937494 8.922829 9.255355 20 C 7.406612 5.333732 5.287486 4.936683 5.475782 21 C 8.395546 6.366441 6.524352 6.143401 6.765573 22 C 9.282163 7.446353 7.594292 7.342908 7.879929 23 C 9.283233 7.636378 7.628871 7.537183 7.918793 24 C 8.400601 6.804297 6.608390 6.600209 6.859777 25 C 7.416429 5.607182 5.351377 5.237283 5.549102 26 C 3.205046 2.506500 1.523988 2.531163 3.006683 27 C 3.591334 3.568494 2.536906 3.623829 3.675714 28 C 4.220104 4.698524 3.806954 4.769013 4.684300 29 C 4.521510 5.054152 4.348047 5.121367 5.137969 30 C 4.215626 4.367804 3.843124 4.414510 4.680410 31 C 3.560055 3.090527 2.553852 3.112221 3.643884 32 H 3.132313 4.460522 5.181541 6.618163 7.567670 33 H 1.081516 2.857154 3.536839 4.810817 5.839694 34 H 4.344988 2.644034 1.931056 2.511130 3.073736 35 H 4.878027 2.762766 2.165341 1.093001 2.159957 36 H 8.138793 5.719197 5.868816 4.950113 5.679118 37 H 8.630981 6.513418 6.807117 6.304102 7.042816 38 H 10.121017 8.305973 8.554341 8.274360 8.861070 39 H 8.655464 7.268955 6.957717 7.080559 7.202498 40 H 6.863152 5.126848 4.639538 4.612949 4.771862 41 H 3.903417 3.820203 2.739498 3.875166 3.819334 42 H 5.345152 6.099151 5.430977 6.173192 6.107124 43 H 4.869474 5.044343 4.688180 5.085110 5.397612 44 H 2.736878 1.091227 2.188885 2.811074 4.234812 45 H 3.312197 1.091452 2.178620 2.765189 4.188676 46 H 6.000135 4.197926 2.769662 2.164779 1.091979 47 H 6.785762 4.710591 3.502179 2.169733 1.092029 48 H 5.787979 4.239836 2.811931 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702232 0.000000 20 C 3.595714 2.535419 1.474261 4.228057 0.000000 21 C 4.715923 3.024383 2.501950 3.721251 1.401016 22 C 5.973074 4.402361 3.774190 2.455055 2.421067 23 C 6.315483 5.195761 4.264043 1.438200 2.789858 24 C 5.539876 4.939263 3.765081 2.455089 2.421108 25 C 4.155661 3.758777 2.487209 3.722255 1.400410 26 C 3.861037 6.236392 5.759126 10.320618 6.778024 27 C 4.886953 7.253003 6.586174 10.598149 7.418834 28 C 6.137006 8.538138 7.936202 11.945588 8.800212 29 C 6.574817 8.974263 8.560961 12.969373 9.574444 30 C 5.854359 8.178964 7.946965 12.751166 9.092725 31 C 4.506398 6.813583 6.585577 11.491149 7.752207 32 H 6.800947 8.037761 7.141582 9.013419 7.249255 33 H 5.688438 7.594414 7.199030 11.309734 8.077208 34 H 2.491256 4.247033 3.231129 7.128131 3.831415 35 H 2.120782 4.258903 4.328622 9.803774 5.703577 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818061 2.735075 2.724641 4.588615 2.160761 38 H 6.861921 5.068615 4.649496 2.673397 3.405637 39 H 6.185290 5.879515 4.636443 2.673570 3.405780 40 H 3.776135 4.027184 2.685652 4.597741 2.150615 41 H 4.925264 7.181240 6.338300 9.865991 6.985620 42 H 7.639983 10.041013 9.639099 13.994557 10.647900 43 H 6.488031 8.719354 8.630776 13.625234 9.850589 44 H 3.343489 5.070205 4.941651 9.816852 6.063090 45 H 2.571168 3.922959 3.505245 8.052860 4.428931 46 H 2.756832 4.791382 4.174445 8.554483 5.069061 47 H 2.695196 4.494818 4.396067 9.427230 5.581496 48 H 3.437664 5.711782 5.399368 10.229804 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791478 2.429000 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038535 9.087096 9.049381 7.956439 6.741374 27 C 8.739934 9.658219 9.424169 8.217725 7.125170 28 C 10.121832 11.044138 10.792505 9.567763 8.495629 29 C 10.855141 11.876513 11.753656 10.587259 9.435012 30 C 10.305341 11.424053 11.462461 10.392218 9.154394 31 C 8.942284 10.082108 10.176102 9.154760 7.887682 32 H 8.048585 8.503672 8.213364 7.426302 6.909872 33 H 9.089013 10.063269 10.127738 9.233057 8.166774 34 H 5.156328 6.042662 5.873927 4.757781 3.575249 35 H 6.798051 8.069640 8.394681 7.545859 6.169777 36 H 2.924926 4.245393 5.261081 5.279698 4.283397 37 H 1.084677 2.135869 3.386967 3.875943 3.403729 38 H 2.149434 1.084017 2.156696 3.409450 3.875876 39 H 3.875590 3.409611 2.155744 1.084139 2.150542 40 H 3.397592 3.875673 3.392192 2.145395 1.083807 41 H 8.327998 9.131627 8.763888 7.502358 6.511040 42 H 11.934468 12.946258 12.797317 11.611568 10.479522 43 H 11.012981 12.183742 12.307891 11.286816 10.016988 44 H 7.009436 8.170188 8.489787 7.733009 6.498225 45 H 5.364045 6.455495 6.741327 6.028980 4.846439 46 H 6.425888 7.411570 7.280902 6.125738 4.894308 47 H 6.780948 7.934574 8.076220 7.110899 5.798634 48 H 7.825969 8.926846 8.916360 7.805755 6.523883 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382297 1.391319 0.000000 31 C 1.394872 2.381559 2.719011 2.393265 1.384746 32 H 5.535167 5.465459 6.248042 7.018919 7.073687 33 H 3.043376 3.535395 3.903433 3.882092 3.429765 34 H 3.199839 3.616747 5.002669 5.884052 5.639086 35 H 2.742729 4.021995 4.969540 5.021412 4.065666 36 H 7.287429 8.326975 9.605647 10.008362 9.166577 37 H 8.326514 9.166673 10.530571 11.147747 10.474239 38 H 10.060927 10.677051 12.063178 12.864130 12.365054 39 H 8.193333 8.272447 9.574434 10.688392 10.633598 40 H 5.932070 6.200080 7.551041 8.542405 8.354877 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405839 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968063 4.034078 45 H 3.457216 4.471215 5.688319 6.113556 5.417252 46 H 3.347721 3.694725 4.801085 5.517404 5.290670 47 H 4.007775 4.731274 5.657179 5.990688 5.435990 48 H 2.667939 3.178241 3.939107 4.281680 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378857 0.000000 33 H 2.972780 4.165045 0.000000 34 H 4.434554 4.961672 4.921650 0.000000 35 H 2.796331 7.125312 4.721914 3.516439 0.000000 36 H 7.805321 8.858781 8.519182 5.287643 5.201734 37 H 9.092680 8.513462 9.254307 5.685269 6.805143 38 H 11.009536 9.271906 10.903620 7.066631 8.938744 39 H 9.468730 7.461938 9.518712 5.038196 8.088742 40 H 7.144408 6.516428 7.579711 2.784622 5.628428 41 H 3.371822 5.125761 4.123340 3.185478 4.516188 42 H 3.388288 7.777658 4.644098 6.937029 6.028217 43 H 2.134511 7.867198 3.943998 6.556891 4.533765 44 H 2.798989 5.164914 2.695704 3.630447 2.580873 45 H 4.098878 4.603503 3.799226 2.525213 3.094384 46 H 4.288907 7.318331 6.175748 2.625874 3.062903 47 H 4.442376 8.544994 6.759634 3.896195 2.514970 48 H 3.112249 7.776646 5.646713 3.726837 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305025 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294092 4.960021 4.302057 0.000000 40 H 4.753309 4.298055 4.959663 2.479336 0.000000 41 H 8.258014 8.867436 10.173449 7.452342 5.538418 42 H 11.070570 12.230836 13.938204 11.673728 9.567599 43 H 9.655046 11.096138 13.091499 11.582480 9.261811 44 H 5.956351 7.008676 8.972720 8.261528 6.070613 45 H 4.828812 5.473572 7.276891 6.600923 4.538085 46 H 5.804533 6.861498 8.438846 6.353885 4.009566 47 H 5.388529 6.969312 8.867973 7.527648 5.133012 48 H 6.710703 8.105680 9.918596 8.071346 5.681008 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483775 5.965343 4.505845 0.000000 45 H 4.552382 7.168955 6.066299 1.778140 0.000000 46 H 3.523210 6.480502 6.127461 4.755520 4.377112 47 H 4.896288 6.911270 6.020657 4.916140 4.848292 48 H 3.518201 5.184320 4.622899 4.442630 4.751842 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993101032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000021 0.000013 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1357 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 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 0.000000216 -0.000003079 -0.000001196 2 9 -0.000000964 -0.000001170 -0.000000359 3 9 0.000001264 0.000002949 0.000000723 4 8 0.000000842 0.000000767 0.000000388 5 7 -0.000002226 0.000000901 0.000000825 6 7 -0.000002191 0.000002088 0.000001228 7 7 -0.000002812 0.000002513 0.000002569 8 7 0.000000348 -0.000000808 -0.000000542 9 7 0.000000799 0.000001489 -0.000000289 10 6 -0.000001976 0.000001726 0.000001215 11 6 -0.000003517 0.000000431 0.000001559 12 6 -0.000001066 -0.000000941 -0.000000049 13 6 -0.000001000 0.000000697 0.000000075 14 6 0.000001408 -0.000000891 -0.000000583 15 6 0.000001669 -0.000000770 -0.000000548 16 6 0.000000509 -0.000002110 -0.000000475 17 6 -0.000000085 -0.000003052 -0.000001132 18 6 0.000000510 -0.000001232 -0.000000877 19 6 0.000002030 0.000000326 0.000000785 20 6 0.000000694 -0.000001048 -0.000000531 21 6 0.000000294 -0.000001569 -0.000001000 22 6 0.000000184 -0.000000963 -0.000000860 23 6 0.000000751 0.000000214 -0.000000330 24 6 0.000001063 0.000001042 -0.000000150 25 6 0.000001036 0.000000162 -0.000000224 26 6 0.000000207 0.000000393 -0.000000060 27 6 0.000000863 0.000001238 0.000000525 28 6 -0.000000153 0.000002057 0.000001101 29 6 0.000000571 0.000001373 0.000000069 30 6 -0.000000290 -0.000000007 0.000000442 31 6 -0.000000785 -0.000000087 -0.000000041 32 1 -0.000002726 0.000003074 0.000002075 33 1 -0.000002474 0.000001055 0.000000905 34 1 0.000000519 0.000000481 0.000000056 35 1 0.000000007 -0.000001665 -0.000000753 36 1 0.000000043 -0.000003446 -0.000001473 37 1 -0.000000413 -0.000002366 -0.000000866 38 1 0.000000021 -0.000001437 -0.000000500 39 1 0.000001951 0.000001628 0.000000159 40 1 0.000001616 0.000000668 -0.000000283 41 1 0.000000805 0.000002182 0.000000595 42 1 0.000000112 0.000001562 0.000000723 43 1 -0.000000881 -0.000000420 0.000000070 44 1 -0.000002048 -0.000000827 -0.000000123 45 1 -0.000001459 -0.000000551 0.000000305 46 1 0.000002364 -0.000000087 -0.000000814 47 1 0.000002301 -0.000001776 -0.000001378 48 1 0.000002072 -0.000000714 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003517 RMS 0.000001322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000801 RMS 0.000000217 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= 4.18D-11 DEPred=-5.92D-11 R=-7.06D-01 Trust test=-7.06D-01 RLast= 1.10D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00216 0.00288 0.00352 0.00744 Eigenvalues --- 0.00887 0.01039 0.01246 0.01517 0.01633 Eigenvalues --- 0.01770 0.01854 0.01866 0.02081 0.02101 Eigenvalues --- 0.02150 0.02156 0.02186 0.02196 0.02204 Eigenvalues --- 0.02206 0.02212 0.02222 0.02231 0.02235 Eigenvalues --- 0.02247 0.02265 0.02278 0.02279 0.02401 Eigenvalues --- 0.02444 0.02492 0.02786 0.03475 0.04429 Eigenvalues --- 0.04778 0.04820 0.05099 0.05288 0.05510 Eigenvalues --- 0.05588 0.05668 0.06025 0.06767 0.06992 Eigenvalues --- 0.07697 0.08463 0.08703 0.09477 0.12743 Eigenvalues --- 0.15012 0.15510 0.15833 0.15974 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16027 0.16070 0.16231 0.16897 0.17673 Eigenvalues --- 0.18775 0.20020 0.20996 0.22008 0.22149 Eigenvalues --- 0.22422 0.22922 0.23463 0.23535 0.24053 Eigenvalues --- 0.24409 0.24639 0.24744 0.24848 0.24994 Eigenvalues --- 0.25031 0.25205 0.25722 0.25939 0.26615 Eigenvalues --- 0.28394 0.29317 0.29904 0.30560 0.31177 Eigenvalues --- 0.33123 0.33887 0.34408 0.34584 0.34630 Eigenvalues --- 0.34678 0.34921 0.34970 0.35378 0.35430 Eigenvalues --- 0.35495 0.35521 0.35544 0.35596 0.35605 Eigenvalues --- 0.35671 0.35824 0.36087 0.36300 0.37243 Eigenvalues --- 0.39361 0.39857 0.40451 0.42145 0.42548 Eigenvalues --- 0.43041 0.43823 0.45807 0.46053 0.46498 Eigenvalues --- 0.46917 0.46977 0.47383 0.47457 0.47683 Eigenvalues --- 0.48090 0.49685 0.49947 0.50893 0.52410 Eigenvalues --- 0.52965 0.53766 0.54260 0.56118 0.60250 Eigenvalues --- 0.65312 0.69548 1.30532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.90148095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26711 0.73289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53933 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54213 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49547 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45975 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 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0.00000 2.08642 A55 2.10285 0.00000 -0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 0.00000 -0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 A61 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 0.00000 2.10290 A63 2.10470 -0.00000 -0.00000 0.00000 -0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 0.00000 2.08362 A65 2.09484 0.00000 -0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 0.00000 0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 A69 2.08794 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 -0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A72 2.06809 -0.00000 -0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 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-0.00001 -0.88609 D7 -2.98415 0.00000 0.00000 -0.00001 -0.00001 -2.98415 D8 0.00630 -0.00000 -0.00000 0.00000 0.00000 0.00630 D9 3.08453 -0.00000 -0.00001 0.00001 -0.00001 3.08452 D10 -0.00758 -0.00000 -0.00001 0.00001 0.00000 -0.00758 D11 -3.14063 0.00000 0.00000 -0.00001 -0.00000 -3.14063 D12 -3.07900 0.00000 0.00001 0.00000 0.00001 -3.07899 D13 0.07114 0.00000 0.00002 -0.00001 0.00001 0.07114 D14 -1.57313 0.00000 0.00001 0.00000 0.00001 -1.57312 D15 2.57186 0.00000 0.00001 0.00000 0.00001 2.57187 D16 0.51912 0.00000 0.00001 0.00000 0.00001 0.51913 D17 1.49139 0.00000 -0.00000 0.00001 0.00000 1.49139 D18 -0.64681 0.00000 -0.00000 0.00001 0.00001 -0.64680 D19 -2.69955 0.00000 -0.00000 0.00001 0.00000 -2.69954 D20 -0.00320 0.00000 0.00001 -0.00001 -0.00000 -0.00321 D21 3.13164 0.00000 -0.00000 0.00000 0.00000 3.13164 D22 -0.00113 -0.00000 -0.00001 0.00002 0.00000 -0.00113 D23 -3.13585 -0.00000 -0.00000 0.00000 0.00000 -3.13585 D24 0.00516 0.00000 0.00001 -0.00001 -0.00000 0.00515 D25 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12768 0.00000 0.00000 0.00000 0.00001 -3.12768 D28 0.01256 0.00000 0.00000 0.00000 0.00000 0.01257 D29 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D30 0.94666 -0.00000 0.00000 -0.00000 -0.00000 0.94665 D31 3.07382 -0.00000 0.00000 -0.00001 -0.00000 3.07381 D32 -1.09377 0.00000 0.00000 -0.00001 -0.00000 -1.09377 D33 3.06752 -0.00000 0.00000 -0.00001 -0.00001 3.06751 D34 -1.08850 -0.00000 0.00000 -0.00001 -0.00001 -1.08851 D35 1.02709 0.00000 0.00000 -0.00001 -0.00001 1.02709 D36 -1.11050 0.00000 -0.00000 -0.00000 -0.00000 -1.11051 D37 1.01666 -0.00000 0.00000 -0.00001 -0.00000 1.01665 D38 3.13225 0.00000 0.00000 -0.00001 -0.00000 3.13225 D39 -1.00917 0.00000 -0.00000 -0.00000 -0.00000 -1.00917 D40 1.11391 -0.00000 -0.00001 -0.00000 -0.00001 1.11391 D41 -3.10454 0.00000 -0.00000 -0.00000 -0.00000 -3.10454 D42 -3.12506 0.00000 -0.00000 -0.00000 -0.00000 -3.12507 D43 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-0.00000 0.00000 -0.00000 -0.01143 D80 3.11174 0.00000 -0.00000 -0.00000 -0.00000 3.11174 D81 -3.13239 -0.00000 -0.00000 0.00000 -0.00000 -3.13240 D82 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D83 0.00801 -0.00000 -0.00000 0.00000 0.00000 0.00801 D84 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D85 0.00695 0.00000 0.00000 -0.00000 0.00000 0.00695 D86 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 -0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D90 0.00101 -0.00000 -0.00000 0.00000 -0.00000 0.00101 D91 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 -0.00000 0.00000 0.00000 3.14103 D94 0.00290 -0.00000 -0.00000 0.00000 0.00000 0.00290 D95 -0.00438 -0.00000 -0.00000 0.00000 -0.00000 -0.00438 D96 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D97 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 -0.00000 -0.00000 0.00000 0.00000 -3.11077 D102 0.02590 0.00000 -0.00000 0.00000 0.00000 0.02590 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D115 -0.00126 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 0.00000 3.13967 D117 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 3.14051 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.266156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946484 6.664010 2 9 0 -2.012785 10.802632 2.890067 3 9 0 2.348985 9.531862 -0.058555 4 8 0 1.107084 8.410647 4.440559 5 7 0 1.134652 11.169484 5.058026 6 7 0 2.181895 10.899870 5.862996 7 7 0 2.704183 12.552623 4.414233 8 7 0 -0.482825 7.355918 6.490465 9 7 0 3.712401 4.226353 12.040531 10 6 0 3.095865 11.753435 5.441936 11 6 0 1.464739 12.150884 4.199218 12 6 0 -0.086668 10.392505 5.137517 13 6 0 -0.045096 9.172606 4.181972 14 6 0 -1.330094 8.307376 4.365555 15 6 0 -1.303025 7.078778 3.446438 16 6 0 -1.462950 7.860284 5.798193 17 6 0 -2.194783 7.255424 8.035224 18 6 0 -0.875931 7.013132 7.769416 19 6 0 2.938016 4.699512 11.321378 20 6 0 0.107563 6.424892 8.696865 21 6 0 -0.142883 6.373030 10.074338 22 6 0 0.779673 5.805131 10.938678 23 6 0 1.975811 5.286785 10.428242 24 6 0 2.242417 5.340805 9.055909 25 6 0 1.310251 5.907791 8.199578 26 6 0 0.060305 9.664766 2.743498 27 6 0 1.174490 9.354243 1.964878 28 6 0 1.264603 9.844110 0.671037 29 6 0 0.284933 10.642508 0.103249 30 6 0 -0.831519 10.958379 0.871058 31 6 0 -0.921441 10.467669 2.162816 32 1 0 4.075736 11.805727 5.894784 33 1 0 0.778482 12.534903 3.456750 34 1 0 0.975853 7.977038 5.303247 35 1 0 -2.195565 8.927415 4.118246 36 1 0 -2.751338 7.050660 8.937682 37 1 0 -1.056929 6.793915 10.479185 38 1 0 0.584567 5.768101 12.004349 39 1 0 3.171458 4.937918 8.668711 40 1 0 1.505899 5.947184 7.134304 41 1 0 1.965222 8.737807 2.372436 42 1 0 0.398068 11.004592 -0.911450 43 1 0 -1.631140 11.579054 0.484337 44 1 0 -0.934605 11.038100 4.903022 45 1 0 -0.171767 10.052256 6.171082 46 1 0 -0.414822 6.478786 3.655061 47 1 0 -2.190647 6.464207 3.610623 48 1 0 -1.282574 7.385425 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827357 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661092 4.226015 4.800153 0.000000 5 N 5.455152 3.839399 5.507795 2.827226 0.000000 6 N 5.986263 5.142286 6.079814 3.061826 1.348105 7 N 7.641753 5.256932 5.408974 4.439300 2.188829 8 N 2.555538 5.213778 7.459460 2.800424 4.383080 9 N 9.343929 12.639470 13.281386 9.058453 10.178764 10 C 7.259318 5.789160 5.979015 4.016496 2.082005 11 C 6.584691 3.952825 5.076396 3.765042 1.345234 12 C 4.072739 2.988170 5.802782 2.416311 1.449702 13 C 4.022286 2.863181 4.882905 1.405335 2.479273 14 C 2.842522 2.978159 5.882834 2.440517 3.840071 15 C 3.723120 3.831501 5.624924 2.927588 5.027261 16 C 1.734242 4.173359 7.185160 2.958233 4.271555 17 C 1.717015 6.252075 9.557052 5.015822 5.938746 18 C 2.539577 6.281783 8.832962 4.119064 5.354376 19 C 8.188856 11.525862 12.377457 8.029352 9.183803 20 C 3.984578 7.574918 9.556914 4.801916 6.066894 21 C 4.696792 8.644747 10.902438 6.119948 7.057014 22 C 6.071797 9.876891 11.717099 7.008670 7.967708 23 C 6.755481 10.156651 11.319578 6.809225 8.009552 24 C 6.293521 9.271241 10.032436 5.658124 7.154279 25 C 4.977548 7.949399 9.077974 4.520596 6.130709 26 C 5.240614 2.369372 3.620390 2.355542 2.962336 27 C 6.417437 3.621123 2.346331 2.650267 3.586677 28 C 7.575645 4.072363 1.343759 4.035954 4.584667 29 C 7.801411 3.615453 2.349474 4.946655 5.054655 30 C 6.868301 2.344365 3.607595 4.794837 4.630453 31 C 5.548477 1.353561 4.062747 3.678908 3.619710 32 H 8.064182 6.863280 6.602604 4.738590 3.123291 33 H 6.733479 3.333626 4.882838 4.252687 2.134318 34 H 4.167512 4.768582 5.749078 0.974407 3.205785 35 H 2.834130 2.249060 6.201932 3.358337 4.123155 36 H 2.452945 7.155166 10.634940 6.079564 6.864209 37 H 4.417868 8.635866 11.407917 6.615269 7.303260 38 H 6.771314 10.731397 12.759025 8.029134 8.816402 39 H 7.120632 9.729541 9.896765 5.847970 7.484520 40 H 4.918389 7.346432 8.080714 3.672052 5.632155 41 H 6.582736 4.511761 2.586023 2.262868 3.716893 42 H 8.833869 4.506055 2.588908 5.989596 6.017008 43 H 7.290960 2.556564 4.508561 5.760934 5.360595 44 H 4.095615 2.295627 6.137424 3.359446 2.079210 45 H 3.531138 3.836335 6.740429 2.706483 2.047882 46 H 4.207346 4.672724 5.545345 2.581722 5.135350 47 H 3.480954 4.401450 6.594061 3.918220 5.940725 48 H 4.619048 3.528793 4.881741 3.306433 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.478174 6.439992 0.000000 9 N 9.221725 11.335947 7.628718 0.000000 10 C 1.319547 1.359518 5.765812 10.028885 0.000000 11 C 2.201706 1.320548 5.659904 11.372615 2.088753 12 C 2.435184 3.602513 3.347875 10.005297 3.474668 13 C 3.281580 4.363140 2.970034 10.017043 4.256033 14 C 4.614913 5.856610 2.477575 10.049217 5.711657 15 C 5.708342 6.852541 3.164749 10.351293 6.721954 16 C 4.746386 6.426382 1.301641 8.885747 6.005525 17 C 6.095562 8.072903 2.308068 7.753230 7.412705 18 C 5.300139 7.400029 1.381214 6.860127 6.607783 19 C 8.295185 10.461103 6.488171 1.157901 9.184257 20 C 5.688505 7.914067 2.466489 5.385958 6.922274 21 C 6.605473 8.850420 3.731725 4.830876 7.803678 22 C 7.327015 9.581272 4.877032 3.508207 8.423849 23 C 7.238140 9.459981 5.082548 2.596101 8.242289 24 C 6.411050 8.588871 4.250780 3.508679 7.410195 25 C 5.580343 7.773395 2.869366 4.832233 6.705562 26 C 3.969622 4.256897 4.434583 11.373169 4.567136 27 C 4.312674 4.309169 5.217369 11.586848 4.640877 28 C 5.377034 4.839417 6.565847 12.915739 5.455321 29 C 6.069546 5.299612 7.224102 13.979030 6.134906 30 C 5.831255 5.253275 6.684089 13.810305 6.078601 31 C 4.848590 4.749849 5.348264 12.569637 5.342712 32 H 2.099576 2.151986 6.398134 9.764688 1.080719 33 H 3.230004 2.150677 6.133205 12.301268 3.149908 34 H 3.211044 4.971262 1.980661 8.182135 4.332997 35 H 5.108512 6.102235 3.321221 10.943796 6.143108 36 H 6.971865 8.971951 3.350852 7.706122 8.278051 37 H 6.975532 9.170187 4.068824 5.637082 8.198562 38 H 8.161050 10.398672 5.836386 3.487355 9.230174 39 H 6.663043 8.735140 4.893390 3.488282 7.541158 40 H 5.157741 7.243376 2.520731 5.648094 6.253372 41 H 4.111627 4.389513 4.986052 10.811009 4.449067 42 H 7.006149 6.006452 8.299225 14.989435 6.942938 43 H 6.628008 5.931858 7.431491 14.702423 6.852209 44 H 3.263929 3.971583 4.035163 10.905898 4.128780 45 H 2.520534 4.196360 2.732947 9.136649 3.755407 46 H 5.582464 6.869937 2.968754 9.613716 6.583295 47 H 6.623248 7.853277 3.464865 10.531729 7.699146 48 H 6.029778 6.830687 4.169719 11.309411 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339167 1.550144 0.000000 14 C 4.755135 2.547508 1.559982 0.000000 15 C 5.826959 3.914085 2.550983 1.534589 0.000000 16 C 5.434826 2.956821 2.518863 1.506650 2.483361 17 C 7.216133 4.762576 4.810851 3.914174 4.677969 18 C 6.679936 4.355456 4.268884 3.669823 4.344521 19 C 10.412428 8.933030 8.937485 8.922831 9.255377 20 C 7.406601 5.333726 5.287484 4.936683 5.475793 21 C 8.395539 6.366438 6.524351 6.143400 6.765579 22 C 9.282146 7.446343 7.594288 7.342908 7.879941 23 C 9.283200 7.636359 7.628864 7.537185 7.918813 24 C 8.400560 6.804271 6.608379 6.600212 6.859801 25 C 7.416398 5.607162 5.351368 5.237286 5.549123 26 C 3.205049 2.506499 1.523988 2.531163 3.006680 27 C 3.591339 3.568494 2.536906 3.623827 3.675710 28 C 4.220109 4.698523 3.806954 4.769011 4.684296 29 C 4.521515 5.054151 4.348047 5.121368 5.137966 30 C 4.215627 4.367802 3.843124 4.414511 4.680407 31 C 3.560056 3.090525 2.553852 3.112222 3.643882 32 H 3.132314 4.460522 5.181535 6.618157 7.567663 33 H 1.081516 2.857155 3.536844 4.810821 5.839699 34 H 4.344983 2.644031 1.931056 2.511131 3.073743 35 H 4.878026 2.762762 2.165340 1.093001 2.159957 36 H 8.138835 5.719235 5.868831 4.950113 5.679099 37 H 8.630986 6.513423 6.807119 6.304098 7.042815 38 H 10.121003 8.305965 8.554339 8.274359 8.861079 39 H 8.655411 7.268923 6.957703 7.080563 7.202528 40 H 6.863113 5.126823 4.639526 4.612953 4.771888 41 H 3.903423 3.820204 2.739499 3.875165 3.819332 42 H 5.345156 6.099150 5.430978 6.173192 6.107121 43 H 4.869475 5.044340 4.688179 5.085111 5.397609 44 H 2.736874 1.091228 2.188882 2.811074 4.234809 45 H 3.312195 1.091452 2.178620 2.765186 4.188676 46 H 6.000129 4.197923 2.769657 2.164779 1.091979 47 H 6.785763 4.710590 3.502178 2.169734 1.092029 48 H 5.787983 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608866 5.702232 0.000000 20 C 3.595713 2.535418 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421067 23 C 6.315483 5.195760 4.264042 1.438200 2.789858 24 C 5.539876 4.939261 3.765080 2.455089 2.421107 25 C 4.155661 3.758775 2.487209 3.722256 1.400410 26 C 3.861039 6.236402 5.759128 10.320610 6.778023 27 C 4.886954 7.253009 6.586175 10.598143 7.418833 28 C 6.137006 8.538143 7.936203 11.945583 8.800210 29 C 6.574820 8.974271 8.560964 12.969366 9.574444 30 C 5.854363 8.178975 7.946968 12.751157 9.092724 31 C 4.506402 6.813596 6.585581 11.491140 7.752205 32 H 6.800948 8.037795 7.141584 9.013358 7.249237 33 H 5.688448 7.594447 7.199037 11.309700 8.077201 34 H 2.491257 4.247040 3.231131 7.128124 3.831413 35 H 2.120783 4.258905 4.328622 9.803771 5.703575 36 H 3.488815 1.079868 2.209843 6.601413 2.936477 37 H 4.818058 2.735078 2.724640 4.588616 2.160761 38 H 6.861918 5.068616 4.649496 2.673397 3.405637 39 H 6.185291 5.879513 4.636442 2.673569 3.405780 40 H 3.776137 4.027182 2.685652 4.597742 2.150615 41 H 4.925264 7.181244 6.338301 9.865988 6.985619 42 H 7.639985 10.041021 9.639101 13.994551 10.647899 43 H 6.488035 8.719366 8.630780 13.625224 9.850587 44 H 3.343500 5.070244 4.941663 9.816832 6.063089 45 H 2.571175 3.922995 3.505253 8.052836 4.428925 46 H 2.756833 4.791372 4.174454 8.554517 5.069080 47 H 2.695188 4.494789 4.396062 9.427251 5.581502 48 H 3.437663 5.711769 5.399371 10.229830 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038534 9.087093 9.049374 7.956431 6.741368 27 C 8.739934 9.658218 9.424164 8.217718 7.125163 28 C 10.121832 11.044137 10.792501 9.567756 8.495624 29 C 10.855141 11.876511 11.753651 10.587253 9.435007 30 C 10.305339 11.424049 11.462454 10.392209 9.154389 31 C 8.942282 10.082104 10.176095 9.154751 7.887676 32 H 8.048579 8.503650 8.213315 7.426236 6.909821 33 H 9.089008 10.063254 10.127711 9.233024 8.166750 34 H 5.156328 6.042661 5.873921 4.757771 3.575240 35 H 6.798045 8.069634 8.394678 7.545858 6.169777 36 H 2.924928 4.245394 5.261080 5.279694 4.283393 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327999 9.131628 8.763885 7.502351 6.511034 42 H 11.934468 12.946256 12.797313 11.611561 10.479518 43 H 11.012978 12.183737 12.307883 11.286807 10.016982 44 H 7.009437 8.170181 8.489771 7.732988 6.498210 45 H 5.364042 6.455485 6.741307 6.028954 4.846418 46 H 6.425905 7.411593 7.280932 6.125772 4.894338 47 H 6.780948 7.934580 8.076238 7.110923 5.798654 48 H 7.825976 8.926859 8.916382 7.805782 6.523906 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465452 6.248035 7.018913 7.073682 33 H 3.043385 3.535407 3.903444 3.882102 3.429772 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021415 4.065669 36 H 7.287442 8.326982 9.605653 10.008373 9.166592 37 H 8.326515 9.166676 10.530573 11.147749 10.474239 38 H 10.060925 10.677051 12.063178 12.864129 12.365050 39 H 8.193322 8.272436 9.574425 10.688382 10.633587 40 H 5.932061 6.200069 7.551032 8.542398 8.354870 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968056 4.034070 45 H 3.457216 4.471217 5.688320 6.113556 5.417249 46 H 3.347710 3.694711 4.801070 5.517391 5.290658 47 H 4.007776 4.731272 5.657178 5.990690 5.435994 48 H 2.667940 3.178245 3.939108 4.281679 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961658 4.921650 0.000000 35 H 2.796334 7.125307 4.721918 3.516438 0.000000 36 H 7.805338 8.858828 8.519224 5.287651 5.201737 37 H 9.092680 8.513475 9.254312 5.685272 6.805135 38 H 11.009531 9.271892 10.903608 7.066631 8.938738 39 H 9.468719 7.461849 9.518669 5.038182 8.088743 40 H 7.144401 6.516364 7.579683 2.784606 5.628430 41 H 3.371822 5.125753 4.123352 3.185479 4.516188 42 H 3.388289 7.777653 4.644107 6.937030 6.028220 43 H 2.134511 7.867194 3.944003 6.556891 4.533768 44 H 2.798981 5.164917 2.695699 3.630445 2.580869 45 H 4.098875 4.603508 3.799225 2.525213 3.094376 46 H 4.288898 7.318318 6.175747 2.625882 3.062902 47 H 4.442379 8.544986 6.759641 3.896197 2.514974 48 H 3.112247 7.776644 5.646721 3.726850 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305032 0.000000 38 H 4.709317 2.464332 0.000000 39 H 6.294087 4.960020 4.302056 0.000000 40 H 4.753304 4.298054 4.959663 2.479336 0.000000 41 H 8.258018 8.867441 10.173452 7.452331 5.538407 42 H 11.070580 12.230838 13.938203 11.673719 9.567593 43 H 9.655063 11.096137 13.091493 11.582469 9.261805 44 H 5.956399 7.008685 8.972716 8.261501 6.070594 45 H 4.828856 5.473578 7.276884 6.600891 4.538059 46 H 5.804519 6.861507 8.438866 6.353925 4.009602 47 H 5.388493 6.969302 8.867977 7.527681 5.133039 48 H 6.710685 8.105679 9.918607 8.071379 5.681036 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965335 4.505837 0.000000 45 H 4.552385 7.168955 6.066295 1.778141 0.000000 46 H 3.523196 6.480489 6.127450 4.755515 4.377114 47 H 4.896285 6.911272 6.020661 4.916140 4.848290 48 H 3.518208 5.184319 4.622894 4.442625 4.751843 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993561236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000036 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3365 3306. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000002863 -0.000001146 2 9 -0.000001080 -0.000001283 -0.000000404 3 9 0.000001075 0.000003022 0.000000919 4 8 0.000000586 0.000000871 0.000000269 5 7 -0.000002094 0.000000654 0.000000717 6 7 -0.000002310 0.000002013 0.000001617 7 7 -0.000003390 0.000002906 0.000002757 8 7 0.000000593 -0.000000882 -0.000000708 9 7 0.000001167 0.000001260 0.000000067 10 6 -0.000002015 0.000001577 0.000000906 11 6 -0.000002509 0.000000776 0.000000913 12 6 -0.000001478 -0.000000357 0.000000369 13 6 -0.000000328 0.000000116 0.000000125 14 6 0.000000682 -0.000001101 -0.000000587 15 6 0.000001760 -0.000000916 -0.000000881 16 6 0.000000426 -0.000001841 -0.000000747 17 6 0.000000054 -0.000002790 -0.000001166 18 6 0.000000446 -0.000001459 -0.000000752 19 6 0.000001298 0.000000694 0.000000122 20 6 0.000000609 -0.000000951 -0.000000666 21 6 0.000000216 -0.000001564 -0.000000580 22 6 0.000000049 -0.000000822 -0.000000570 23 6 0.000001060 0.000000093 -0.000000284 24 6 0.000001287 0.000000808 -0.000000206 25 6 0.000001303 0.000000133 -0.000000298 26 6 0.000000196 0.000000460 0.000000059 27 6 0.000000537 0.000001455 0.000000569 28 6 0.000000557 0.000001875 0.000000724 29 6 0.000000133 0.000001345 0.000000414 30 6 -0.000000422 0.000000115 0.000000220 31 6 -0.000000496 -0.000000213 -0.000000024 32 1 -0.000002862 0.000003047 0.000002144 33 1 -0.000002572 0.000000836 0.000001052 34 1 0.000000563 0.000000589 0.000000067 35 1 0.000000120 -0.000001819 -0.000000705 36 1 -0.000000011 -0.000003394 -0.000001423 37 1 -0.000000328 -0.000002379 -0.000000862 38 1 -0.000000021 -0.000001375 -0.000000536 39 1 0.000001906 0.000001568 0.000000090 40 1 0.000001612 0.000000571 -0.000000226 41 1 0.000000881 0.000002110 0.000000644 42 1 0.000000158 0.000001586 0.000000628 43 1 -0.000000840 -0.000000426 0.000000047 44 1 -0.000001854 -0.000000967 0.000000190 45 1 -0.000001527 -0.000000592 0.000000211 46 1 0.000002324 -0.000000157 -0.000000763 47 1 0.000002384 -0.000001665 -0.000001408 48 1 0.000002034 -0.000000665 -0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000098 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 21 DE= -6.46D-11 DEPred=-6.27D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.02D-04 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00150 0.00220 0.00302 0.00362 0.00735 Eigenvalues --- 0.00987 0.01016 0.01176 0.01281 0.01615 Eigenvalues --- 0.01728 0.01801 0.01872 0.02091 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02192 0.02197 Eigenvalues --- 0.02207 0.02211 0.02220 0.02224 0.02234 Eigenvalues --- 0.02243 0.02264 0.02269 0.02286 0.02396 Eigenvalues --- 0.02426 0.02491 0.02759 0.03478 0.03953 Eigenvalues --- 0.04521 0.04828 0.05102 0.05272 0.05401 Eigenvalues --- 0.05579 0.05661 0.05948 0.06778 0.06943 Eigenvalues --- 0.07635 0.08542 0.08689 0.09428 0.12670 Eigenvalues --- 0.15253 0.15547 0.15778 0.15953 0.15974 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16009 0.16030 0.16304 0.17174 0.17552 Eigenvalues --- 0.18895 0.19431 0.20938 0.21975 0.22027 Eigenvalues --- 0.22573 0.22905 0.23103 0.23554 0.23929 Eigenvalues --- 0.24560 0.24628 0.24854 0.24864 0.24948 Eigenvalues --- 0.25020 0.25237 0.25785 0.26011 0.26382 Eigenvalues --- 0.27580 0.29314 0.29984 0.30598 0.31126 Eigenvalues --- 0.33086 0.33817 0.34398 0.34579 0.34619 Eigenvalues --- 0.34653 0.34857 0.34930 0.35366 0.35446 Eigenvalues --- 0.35491 0.35517 0.35536 0.35570 0.35609 Eigenvalues --- 0.35746 0.35813 0.36098 0.36334 0.37038 Eigenvalues --- 0.38816 0.39474 0.39874 0.42069 0.42524 Eigenvalues --- 0.43043 0.43745 0.45603 0.45819 0.46522 Eigenvalues --- 0.46632 0.46974 0.47218 0.47417 0.47659 Eigenvalues --- 0.48046 0.49343 0.49913 0.50888 0.52869 Eigenvalues --- 0.53004 0.53862 0.54134 0.56171 0.60123 Eigenvalues --- 0.65473 0.68808 1.29742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.83030152D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93604 0.06396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 -0.00000 0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00636 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.552104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.946505 6.664021 2 9 0 -2.012787 10.802631 2.890060 3 9 0 2.348987 9.531854 -0.058554 4 8 0 1.107081 8.410644 4.440558 5 7 0 1.134658 11.169480 5.058021 6 7 0 2.181897 10.899872 5.862999 7 7 0 2.704188 12.552622 4.414233 8 7 0 -0.482828 7.355921 6.490467 9 7 0 3.712404 4.226348 12.040525 10 6 0 3.095870 11.753432 5.441934 11 6 0 1.464747 12.150876 4.199210 12 6 0 -0.086665 10.392505 5.137516 13 6 0 -0.045098 9.172605 4.181971 14 6 0 -1.330098 8.307378 4.365558 15 6 0 -1.303037 7.078778 3.446442 16 6 0 -1.462952 7.860290 5.798198 17 6 0 -2.194781 7.255440 8.035232 18 6 0 -0.875931 7.013140 7.769421 19 6 0 2.938018 4.699509 11.321372 20 6 0 0.107563 6.424897 8.696866 21 6 0 -0.142900 6.372994 10.074335 22 6 0 0.779657 5.805092 10.938673 23 6 0 1.975813 5.286784 10.428239 24 6 0 2.242435 5.340844 9.055911 25 6 0 1.310268 5.907832 8.199582 26 6 0 0.060303 9.664763 2.743496 27 6 0 1.174489 9.354238 1.964877 28 6 0 1.264604 9.844103 0.671036 29 6 0 0.284935 10.642503 0.103247 30 6 0 -0.831518 10.958375 0.871053 31 6 0 -0.921442 10.467666 2.162811 32 1 0 4.075739 11.805727 5.894787 33 1 0 0.778493 12.534892 3.456738 34 1 0 0.975851 7.977037 5.303247 35 1 0 -2.195569 8.927419 4.118251 36 1 0 -2.751336 7.050685 8.937693 37 1 0 -1.056960 6.793847 10.479182 38 1 0 0.584538 5.768031 12.004340 39 1 0 3.171489 4.937986 8.668714 40 1 0 1.505929 5.947255 7.134312 41 1 0 1.965219 8.737801 2.372437 42 1 0 0.398072 11.004586 -0.911453 43 1 0 -1.631137 11.579049 0.484330 44 1 0 -0.934601 11.038101 4.903025 45 1 0 -0.171760 10.052255 6.171081 46 1 0 -0.414836 6.478784 3.655063 47 1 0 -2.190661 6.464211 3.610632 48 1 0 -1.282590 7.385424 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827357 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661091 4.226017 4.800151 0.000000 5 N 5.455145 3.839407 5.507791 2.827225 0.000000 6 N 5.986255 5.142295 6.079817 3.061834 1.348105 7 N 7.641746 5.256941 5.408976 4.439305 2.188829 8 N 2.555538 5.213782 7.459459 2.800425 4.383081 9 N 9.343929 12.639474 13.281378 9.058451 10.178763 10 C 7.259310 5.789168 5.979015 4.016500 2.082005 11 C 6.584685 3.952833 5.076388 3.765038 1.345234 12 C 4.072732 2.988179 5.802781 2.416309 1.449703 13 C 4.022283 2.863184 4.882905 1.405335 2.479273 14 C 2.842522 2.978161 5.882838 2.440519 3.840072 15 C 3.723123 3.831499 5.624932 2.927593 5.027264 16 C 1.734242 4.173362 7.185161 2.958233 4.271554 17 C 1.717015 6.252078 9.557053 5.015822 5.938741 18 C 2.539577 6.281787 8.832961 4.119064 5.354374 19 C 8.188857 11.525867 12.377449 8.029350 9.183801 20 C 3.984578 7.574922 9.556911 4.801915 6.066893 21 C 4.696790 8.644765 10.902446 6.119960 7.057042 22 C 6.071795 9.876908 11.717104 7.008680 7.967731 23 C 6.755482 10.156655 11.319572 6.809223 8.009550 24 C 6.293523 9.271232 10.032417 5.658108 7.154249 25 C 4.977550 7.949388 9.077956 4.520577 6.130676 26 C 5.240614 2.369373 3.620390 2.355542 2.962337 27 C 6.417437 3.621123 2.346330 2.650266 3.586674 28 C 7.575647 4.072363 1.343759 4.035953 4.584664 29 C 7.801413 3.615453 2.349474 4.946654 5.054654 30 C 6.868303 2.344364 3.607595 4.794837 4.630455 31 C 5.548478 1.353561 4.062747 3.678909 3.619714 32 H 8.064174 6.863289 6.602609 4.738598 3.123291 33 H 6.733473 3.333632 4.882823 4.252681 2.134317 34 H 4.167512 4.768586 5.749075 0.974407 3.205784 35 H 2.834127 2.249062 6.201938 3.358338 4.123155 36 H 2.452943 7.155167 10.634940 6.079564 6.864202 37 H 4.417865 8.635898 11.407937 6.615292 7.303310 38 H 6.771311 10.731421 12.759038 8.029151 8.816441 39 H 7.120635 9.729523 9.896733 5.847943 7.484471 40 H 4.918394 7.346408 8.080682 3.672013 5.632092 41 H 6.582735 4.511761 2.586023 2.262865 3.716888 42 H 8.833872 4.506055 2.588908 5.989595 6.017007 43 H 7.290963 2.556564 4.508561 5.760934 5.360598 44 H 4.095604 2.295640 6.137426 3.359445 2.079210 45 H 3.531130 3.836345 6.740425 2.706479 2.047882 46 H 4.207351 4.672722 5.545349 2.581727 5.135353 47 H 3.480959 4.401449 6.594070 3.918223 5.940727 48 H 4.619050 3.528788 4.881752 3.306439 5.218854 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478177 6.439994 0.000000 9 N 9.221725 11.335946 7.628717 0.000000 10 C 1.319547 1.359518 5.765813 10.028883 0.000000 11 C 2.201706 1.320548 5.659904 11.372613 2.088753 12 C 2.435184 3.602514 3.347874 10.005295 3.474669 13 C 3.281587 4.363145 2.970034 10.017042 4.256037 14 C 4.614918 5.856614 2.477575 10.049216 5.711661 15 C 5.708351 6.852549 3.164749 10.351292 6.721961 16 C 4.746386 6.426383 1.301641 8.885746 6.005525 17 C 6.095555 8.072897 2.308068 7.753231 7.412699 18 C 5.300137 7.400027 1.381214 6.860127 6.607781 19 C 8.295184 10.461101 6.488170 1.157901 9.184255 20 C 5.688504 7.914065 2.466488 5.385958 6.922272 21 C 6.605502 8.850450 3.731730 4.830875 7.803709 22 C 7.327041 9.581299 4.877035 3.508206 8.423878 23 C 7.238139 9.459979 5.082547 2.596101 8.242287 24 C 6.411017 8.588837 4.250775 3.508679 7.410159 25 C 5.580307 7.773359 2.869360 4.832234 6.705522 26 C 3.969629 4.256902 4.434584 11.373168 4.567141 27 C 4.312679 4.309173 5.217369 11.586843 4.640879 28 C 5.377039 4.839421 6.565847 12.915733 5.455322 29 C 6.069551 5.299617 7.224103 13.979027 6.134909 30 C 5.831262 5.253281 6.684091 13.810304 6.078606 31 C 4.848598 4.749856 5.348266 12.569638 5.342718 32 H 2.099577 2.151986 6.398136 9.764686 1.080719 33 H 3.230003 2.150677 6.133204 12.301265 3.149908 34 H 3.211049 4.971265 1.980662 8.182133 4.332998 35 H 5.108514 6.102239 3.321219 10.943794 6.143111 36 H 6.971856 8.971942 3.350853 7.706125 8.278041 37 H 6.975585 9.170242 4.068833 5.637080 8.198618 38 H 8.161093 10.398717 5.836391 3.487354 9.230221 39 H 6.662989 8.735082 4.893383 3.488284 7.541096 40 H 5.157673 7.243309 2.520720 5.648094 6.253298 41 H 4.111632 4.389517 4.986051 10.811003 4.449069 42 H 7.006154 6.006456 8.299227 14.989430 6.942940 43 H 6.628015 5.931865 7.431494 14.702424 6.852215 44 H 3.263927 3.971584 4.035161 10.905894 4.128780 45 H 2.520530 4.196359 2.732945 9.136646 3.755405 46 H 5.582475 6.869946 2.968756 9.613716 6.583303 47 H 6.623255 7.853284 3.464865 10.531727 7.699151 48 H 6.029789 6.830698 4.169719 11.309411 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755135 2.547508 1.559983 0.000000 15 C 5.826961 3.914087 2.550985 1.534589 0.000000 16 C 5.434825 2.956819 2.518862 1.506650 2.483362 17 C 7.216128 4.762571 4.810850 3.914173 4.677970 18 C 6.679934 4.355453 4.268884 3.669823 4.344522 19 C 10.412426 8.933028 8.937484 8.922830 9.255377 20 C 7.406599 5.333724 5.287483 4.936683 5.475792 21 C 8.395567 6.366460 6.524365 6.143404 6.765576 22 C 9.282170 7.446360 7.594299 7.342911 7.879937 23 C 9.283198 7.636357 7.628863 7.537183 7.918812 24 C 8.400529 6.804248 6.608365 6.600206 6.859805 25 C 7.416363 5.607134 5.351351 5.237279 5.549127 26 C 3.205047 2.506500 1.523988 2.531165 3.006684 27 C 3.591333 3.568493 2.536905 3.623830 3.675716 28 C 4.220103 4.698523 3.806954 4.769015 4.684302 29 C 4.521511 5.054152 4.348047 5.121371 5.137971 30 C 4.215628 4.367806 3.843125 4.414514 4.680409 31 C 3.560058 3.090529 2.553854 3.112224 3.643883 32 H 3.132314 4.460523 5.181541 6.618162 7.567673 33 H 1.081516 2.857156 3.536840 4.810819 5.839696 34 H 4.344981 2.644030 1.931057 2.511133 3.073747 35 H 4.878027 2.762762 2.165341 1.093001 2.159957 36 H 8.138829 5.719228 5.868829 4.950112 5.679101 37 H 8.631038 6.513463 6.807145 6.304108 7.042810 38 H 10.121045 8.305994 8.554357 8.274364 8.861073 39 H 8.655358 7.268885 6.957678 7.080554 7.202534 40 H 6.863049 5.126772 4.639492 4.612942 4.771899 41 H 3.903415 3.820201 2.739497 3.875167 3.819338 42 H 5.345152 6.099151 5.430978 6.173196 6.107126 43 H 4.869478 5.044345 4.688181 5.085114 5.397610 44 H 2.736878 1.091227 2.188883 2.811074 4.234810 45 H 3.312196 1.091452 2.178620 2.765186 4.188676 46 H 6.000130 4.197925 2.769659 2.164779 1.091979 47 H 6.785764 4.710591 3.502180 2.169734 1.092029 48 H 5.787986 4.239839 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264042 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155657 3.758780 2.487209 3.722256 1.400410 26 C 3.861040 6.236402 5.759129 10.320609 6.778022 27 C 4.886954 7.253009 6.586174 10.598139 7.418831 28 C 6.137008 8.538144 7.936203 11.945578 8.800208 29 C 6.574822 8.974273 8.560965 12.969363 9.574443 30 C 5.854365 8.178977 7.946970 12.751156 9.092725 31 C 4.506404 6.813598 6.585582 11.491141 7.752207 32 H 6.800949 8.037788 7.141581 9.013356 7.249235 33 H 5.688446 7.594444 7.199035 11.309697 8.077198 34 H 2.491258 4.247040 3.231131 7.128122 3.831412 35 H 2.120781 4.258903 4.328620 9.803770 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735068 2.724641 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185286 5.879519 4.636442 2.673570 3.405780 40 H 3.776130 4.027190 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338299 9.865981 6.985615 42 H 7.639988 10.041023 9.639102 13.994547 10.647898 43 H 6.488038 8.719369 8.630783 13.625224 9.850589 44 H 3.343497 5.070236 4.941658 9.816828 6.063084 45 H 2.571173 3.922989 3.505249 8.052833 4.428921 46 H 2.756834 4.791376 4.174457 8.554517 5.069081 47 H 2.695188 4.494791 4.396062 9.427249 5.581501 48 H 3.437663 5.711770 5.399372 10.229830 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038547 9.087104 9.049373 7.956416 6.741351 27 C 8.739945 9.658226 9.424160 8.217700 7.125145 28 C 10.121843 11.044145 10.792497 9.567738 8.495606 29 C 10.855153 11.876521 11.753649 10.587237 9.434991 30 C 10.305354 11.424061 11.462454 10.392196 9.154374 31 C 8.942297 10.082117 10.176095 9.154738 7.887662 32 H 8.048610 8.503679 8.213312 7.426198 6.909781 33 H 9.089034 10.063278 10.127708 9.232994 8.166718 34 H 5.156340 6.042670 5.873919 4.757755 3.575220 35 H 6.798049 8.069637 8.394676 7.545852 6.169770 36 H 2.924920 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763879 7.502332 6.511014 42 H 11.934481 12.946266 12.797310 11.611545 10.479502 43 H 11.012995 12.183751 12.307884 11.286795 10.016969 44 H 7.009455 8.170196 8.489767 7.732965 6.498183 45 H 5.364064 6.455503 6.741304 6.028928 4.846387 46 H 6.425901 7.411589 7.280933 6.125778 4.894346 47 H 6.780936 7.934570 8.076236 7.110931 5.798665 48 H 7.825974 8.926857 8.916382 7.805785 6.523910 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535169 5.465459 6.248041 7.018919 7.073689 33 H 3.043378 3.535394 3.903432 3.882092 3.429768 34 H 3.199840 3.616746 5.002668 5.884053 5.639087 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287441 8.326981 9.605653 10.008374 9.166593 37 H 8.326540 9.166698 10.530596 11.147774 10.474267 38 H 10.060943 10.677066 12.063194 12.864146 12.365070 39 H 8.193296 8.272407 9.574395 10.688355 10.633563 40 H 5.932029 6.200036 7.551000 8.542368 8.354843 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989532 4.916489 4.968062 4.034078 45 H 3.457216 4.471215 5.688318 6.113557 5.417253 46 H 3.347712 3.694715 4.801074 5.517394 5.290659 47 H 4.007780 4.731279 5.657186 5.990697 5.435998 48 H 2.667945 3.178254 3.939118 4.281686 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972784 4.165044 0.000000 34 H 4.434556 4.961663 4.921645 0.000000 35 H 2.796338 7.125310 4.721917 3.516439 0.000000 36 H 7.805338 8.858818 8.519219 5.287651 5.201733 37 H 9.092708 8.513532 9.254362 5.685294 6.805145 38 H 11.009552 9.271942 10.903648 7.066646 8.938743 39 H 9.468696 7.461783 9.518619 5.038157 8.088733 40 H 7.144373 6.516291 7.579622 2.784564 5.628418 41 H 3.371822 5.125760 4.123339 3.185476 4.516191 42 H 3.388288 7.777658 4.644098 6.937029 6.028227 43 H 2.134511 7.867201 3.944003 6.556892 4.533774 44 H 2.798990 5.164916 2.695705 3.630444 2.580869 45 H 4.098880 4.603504 3.799227 2.525209 3.094376 46 H 4.288898 7.318330 6.175744 2.625887 3.062902 47 H 4.442382 8.544994 6.759639 3.896201 2.514975 48 H 3.112248 7.776657 5.646719 3.726855 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960020 4.302057 0.000000 40 H 4.753320 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867460 10.173464 7.452301 5.538371 42 H 11.070582 12.230863 13.938220 11.673691 9.567564 43 H 9.655064 11.096166 13.091515 11.582446 9.261779 44 H 5.956388 7.008722 8.972742 8.261464 6.070547 45 H 4.828848 5.473622 7.276914 6.600851 4.538004 46 H 5.804523 6.861501 8.438859 6.353934 4.009618 47 H 5.388496 6.969284 8.867960 7.527695 5.133063 48 H 6.710686 8.105677 9.918603 8.071383 5.681044 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483772 5.965341 4.505846 0.000000 45 H 4.552380 7.168956 6.066301 1.778141 0.000000 46 H 3.523202 6.480491 6.127450 4.755517 4.377114 47 H 4.896292 6.911280 6.020665 4.916140 4.848290 48 H 3.518218 5.184326 4.622894 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992718895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000029 -0.000002 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2416 613. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000074 -0.000003128 -0.000001392 2 9 -0.000000888 -0.000001377 -0.000000180 3 9 0.000001137 0.000002997 0.000000869 4 8 0.000000550 0.000000610 0.000000270 5 7 -0.000002124 0.000000737 0.000001009 6 7 -0.000001880 0.000001062 0.000000552 7 7 -0.000002515 0.000001644 0.000001371 8 7 0.000000542 -0.000000931 -0.000000430 9 7 0.000001158 0.000001270 0.000000019 10 6 -0.000002935 0.000002961 0.000002447 11 6 -0.000003217 0.000001269 0.000001774 12 6 -0.000001199 -0.000000378 0.000000133 13 6 -0.000000427 0.000000221 0.000000270 14 6 0.000000969 -0.000000965 -0.000000689 15 6 0.000001867 -0.000000725 -0.000000783 16 6 0.000000368 -0.000001589 -0.000000653 17 6 0.000000107 -0.000002662 -0.000001123 18 6 0.000000417 -0.000001606 -0.000000954 19 6 0.000001067 0.000000838 -0.000000021 20 6 0.000000611 -0.000000977 -0.000000467 21 6 0.000000243 -0.000001525 -0.000000699 22 6 0.000000639 -0.000001011 -0.000000694 23 6 0.000001007 0.000000107 -0.000000121 24 6 0.000001147 0.000000740 0.000000119 25 6 0.000001372 0.000000018 -0.000000283 26 6 -0.000000068 0.000000334 0.000000095 27 6 0.000000753 0.000001420 0.000000450 28 6 0.000000342 0.000001996 0.000000785 29 6 0.000000245 0.000001255 0.000000305 30 6 -0.000000282 0.000000081 0.000000264 31 6 -0.000000672 -0.000000147 0.000000108 32 1 -0.000002802 0.000003002 0.000002066 33 1 -0.000002574 0.000000961 0.000000997 34 1 0.000000411 0.000000667 -0.000000063 35 1 0.000000052 -0.000001674 -0.000000897 36 1 0.000000084 -0.000003415 -0.000001446 37 1 -0.000000332 -0.000002276 -0.000000893 38 1 0.000000030 -0.000001329 -0.000000567 39 1 0.000001832 0.000001549 0.000000125 40 1 0.000001509 0.000000542 -0.000000240 41 1 0.000000853 0.000002140 0.000000619 42 1 0.000000162 0.000001567 0.000000668 43 1 -0.000000841 -0.000000438 0.000000090 44 1 -0.000002056 -0.000000841 -0.000000015 45 1 -0.000001540 -0.000000546 0.000000247 46 1 0.000002386 -0.000000165 -0.000000750 47 1 0.000002348 -0.000001659 -0.000001375 48 1 0.000002070 -0.000000623 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000108 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 22 DE= -1.09D-11 DEPred=-2.55D-11 R= 4.28D-01 Trust test= 4.28D-01 RLast= 9.29D-05 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00143 0.00272 0.00341 0.00446 0.00697 Eigenvalues --- 0.00915 0.00986 0.01205 0.01288 0.01643 Eigenvalues --- 0.01749 0.01803 0.01876 0.02085 0.02100 Eigenvalues --- 0.02150 0.02159 0.02191 0.02194 0.02196 Eigenvalues --- 0.02210 0.02212 0.02221 0.02223 0.02234 Eigenvalues --- 0.02244 0.02264 0.02266 0.02284 0.02385 Eigenvalues --- 0.02438 0.02489 0.02752 0.03566 0.04229 Eigenvalues --- 0.04486 0.04853 0.05090 0.05269 0.05455 Eigenvalues --- 0.05584 0.05662 0.05934 0.06733 0.06947 Eigenvalues --- 0.07634 0.08466 0.08671 0.09424 0.12725 Eigenvalues --- 0.15074 0.15532 0.15774 0.15969 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16013 0.16031 0.16261 0.17029 0.17566 Eigenvalues --- 0.18877 0.19784 0.20642 0.22008 0.22108 Eigenvalues --- 0.22598 0.22884 0.23234 0.23513 0.23937 Eigenvalues --- 0.24385 0.24642 0.24836 0.24858 0.24974 Eigenvalues --- 0.25023 0.25228 0.25748 0.25943 0.26531 Eigenvalues --- 0.27960 0.29317 0.29978 0.30542 0.31227 Eigenvalues --- 0.33133 0.33632 0.34208 0.34559 0.34606 Eigenvalues --- 0.34695 0.34721 0.34955 0.35392 0.35452 Eigenvalues --- 0.35494 0.35517 0.35540 0.35578 0.35613 Eigenvalues --- 0.35708 0.35796 0.36111 0.36235 0.37046 Eigenvalues --- 0.38897 0.39281 0.39922 0.42041 0.42539 Eigenvalues --- 0.43014 0.43758 0.45807 0.46020 0.46450 Eigenvalues --- 0.46633 0.46972 0.47316 0.47383 0.47668 Eigenvalues --- 0.48060 0.49781 0.49832 0.51269 0.52350 Eigenvalues --- 0.52900 0.53930 0.54137 0.56107 0.60136 Eigenvalues --- 0.65317 0.68150 1.29775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.14183001D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43166293D-03 Quartic linear search produced a step of -0.35115. Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 0.00000 -0.00000 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1.56240 A2 1.86896 -0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 -0.00000 2.25587 A6 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 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-3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.961398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.946557 6.664036 2 9 0 -2.012789 10.802618 2.890057 3 9 0 2.348997 9.531863 -0.058550 4 8 0 1.107089 8.410651 4.440563 5 7 0 1.134642 11.169493 5.058017 6 7 0 2.181885 10.899897 5.862993 7 7 0 2.704155 12.552654 4.414228 8 7 0 -0.482827 7.355903 6.490462 9 7 0 3.712388 4.226302 12.040514 10 6 0 3.095846 11.753471 5.441932 11 6 0 1.464718 12.150894 4.199207 12 6 0 -0.086672 10.392504 5.137515 13 6 0 -0.045094 9.172605 4.181972 14 6 0 -1.330089 8.307369 4.365555 15 6 0 -1.303010 7.078763 3.446448 16 6 0 -1.462946 7.860290 5.798197 17 6 0 -2.194766 7.255490 8.035247 18 6 0 -0.875926 7.013149 7.769424 19 6 0 2.938006 4.699472 11.321365 20 6 0 0.107563 6.424892 8.696866 21 6 0 -0.142885 6.373015 10.074339 22 6 0 0.779669 5.805103 10.938674 23 6 0 1.975804 5.286757 10.428234 24 6 0 2.242412 5.340791 9.055902 25 6 0 1.310250 5.907790 8.199576 26 6 0 0.060307 9.664761 2.743496 27 6 0 1.174497 9.354242 1.964880 28 6 0 1.264611 9.844107 0.671039 29 6 0 0.284939 10.642500 0.103247 30 6 0 -0.831517 10.958367 0.871051 31 6 0 -0.921441 10.467658 2.162809 32 1 0 4.075715 11.805779 5.894783 33 1 0 0.778460 12.534901 3.456734 34 1 0 0.975855 7.977034 5.303246 35 1 0 -2.195563 8.927401 4.118238 36 1 0 -2.751315 7.050762 8.937718 37 1 0 -1.056929 6.793898 10.479191 38 1 0 0.584561 5.768063 12.004344 39 1 0 3.171451 4.937903 8.668700 40 1 0 1.505899 5.947193 7.134303 41 1 0 1.965230 8.737810 2.372442 42 1 0 0.398076 11.004584 -0.911452 43 1 0 -1.631139 11.579037 0.484327 44 1 0 -0.934616 11.038092 4.903024 45 1 0 -0.171762 10.052255 6.171080 46 1 0 -0.414807 6.478776 3.655080 47 1 0 -2.190631 6.464191 3.610633 48 1 0 -1.282555 7.385402 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827328 0.000000 3 F 8.713482 5.416112 0.000000 4 O 4.661082 4.226016 4.800152 0.000000 5 N 5.455102 3.839397 5.507790 2.827227 0.000000 6 N 5.986218 5.142286 6.079812 3.061836 1.348105 7 N 7.641701 5.256927 5.408980 4.439313 2.188829 8 N 2.555538 5.213784 7.459462 2.800431 4.383100 9 N 9.343930 12.639480 13.281384 9.058456 10.178798 10 C 7.259271 5.789157 5.979015 4.016508 2.082005 11 C 6.584637 3.952819 5.076393 3.765046 1.345234 12 C 4.072688 2.988174 5.802781 2.416309 1.449703 13 C 4.022265 2.863182 4.882905 1.405335 2.479273 14 C 2.842523 2.978161 5.882836 2.440518 3.840072 15 C 3.723151 3.831508 5.624932 2.927587 5.027263 16 C 1.734242 4.173356 7.185162 2.958234 4.271551 17 C 1.717015 6.252057 9.557050 5.015815 5.938709 18 C 2.539577 6.281780 8.832962 4.119063 5.354372 19 C 8.188857 11.525872 12.377455 8.029355 9.183834 20 C 3.984578 7.574920 9.556914 4.801917 6.066906 21 C 4.696790 8.644757 10.902441 6.119953 7.057035 22 C 6.071796 9.876903 11.717101 7.008675 7.967735 23 C 6.755483 10.156658 11.319577 6.809228 8.009579 24 C 6.293524 9.271242 10.032431 5.658123 7.154300 25 C 4.977551 7.949397 9.077970 4.520594 6.130721 26 C 5.240599 2.369373 3.620390 2.355542 2.962334 27 C 6.417428 3.621123 2.346331 2.650267 3.586673 28 C 7.575638 4.072363 1.343759 4.035953 4.584662 29 C 7.801401 3.615453 2.349474 4.946654 5.054648 30 C 6.868285 2.344365 3.607595 4.794837 4.630447 31 C 5.548458 1.353561 4.062747 3.678909 3.619706 32 H 8.064138 6.863279 6.602607 4.738606 3.123292 33 H 6.733423 3.333616 4.882832 4.252687 2.134318 34 H 4.167502 4.768584 5.749075 0.974407 3.205798 35 H 2.834125 2.249060 6.201931 3.358337 4.123156 36 H 2.452944 7.155141 10.634936 6.079555 6.864159 37 H 4.417865 8.635882 11.407925 6.615277 7.303282 38 H 6.771312 10.731412 12.759029 8.029141 8.816433 39 H 7.120635 9.729540 9.896756 5.847967 7.484540 40 H 4.918394 7.346424 8.080706 3.672045 5.632159 41 H 6.582730 4.511761 2.586023 2.262866 3.716891 42 H 8.833860 4.506055 2.588908 5.989595 6.017000 43 H 7.290942 2.556564 4.508561 5.760934 5.360589 44 H 4.095548 2.295636 6.137431 3.359445 2.079211 45 H 3.531085 3.836344 6.740424 2.706476 2.047881 46 H 4.207376 4.672731 5.545358 2.581722 5.135352 47 H 3.481005 4.401455 6.594068 3.918220 5.940726 48 H 4.619076 3.528803 4.881746 3.306429 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478203 6.440017 0.000000 9 N 9.221772 11.336001 7.628717 0.000000 10 C 1.319547 1.359518 5.765841 10.028942 0.000000 11 C 2.201706 1.320548 5.659923 11.372655 2.088753 12 C 2.435184 3.602514 3.347888 10.005314 3.474669 13 C 3.281587 4.363146 2.970041 10.017049 4.256040 14 C 4.614920 5.856615 2.477573 10.049213 5.711664 15 C 5.708349 6.852550 3.164732 10.351267 6.721963 16 C 4.746388 6.426381 1.301641 8.885746 6.005528 17 C 6.095528 8.072864 2.308068 7.753232 7.412671 18 C 5.300141 7.400029 1.381214 6.860128 6.607787 19 C 8.295228 10.461151 6.488170 1.157900 9.184310 20 C 5.688525 7.914085 2.466488 5.385958 6.922296 21 C 6.605501 8.850447 3.731730 4.830875 7.803709 22 C 7.327051 9.581309 4.877035 3.508206 8.423890 23 C 7.238179 9.460022 5.082547 2.596100 8.242335 24 C 6.411084 8.588906 4.250775 3.508679 7.410236 25 C 5.580367 7.773419 2.869360 4.832234 6.705590 26 C 3.969625 4.256901 4.434588 11.373174 4.567139 27 C 4.312676 4.309177 5.217372 11.586849 4.640881 28 C 5.377033 4.839420 6.565850 12.915739 5.455320 29 C 6.069542 5.299609 7.224106 13.979033 6.134901 30 C 5.831252 5.253269 6.684094 13.810311 6.078595 31 C 4.848590 4.749846 5.348269 12.569644 5.342710 32 H 2.099577 2.151986 6.398167 9.764757 1.080719 33 H 3.230003 2.150677 6.133218 12.301302 3.149908 34 H 3.211068 4.971285 1.980666 8.182139 4.333021 35 H 5.108519 6.102237 3.321222 10.943797 6.143113 36 H 6.971817 8.971896 3.350852 7.706126 8.278000 37 H 6.975559 9.170212 4.068833 5.637080 8.198590 38 H 8.161088 10.398712 5.836390 3.487354 9.230218 39 H 6.663078 8.735178 4.893383 3.488283 7.541201 40 H 5.157758 7.243393 2.520720 5.648094 6.253393 41 H 4.111632 4.389526 4.986054 10.811008 4.449076 42 H 7.006144 6.006446 8.299229 14.989437 6.942931 43 H 6.628004 5.931848 7.431496 14.702430 6.852201 44 H 3.263927 3.971583 4.035169 10.905911 4.128779 45 H 2.520530 4.196358 2.732962 9.136663 3.755404 46 H 5.582472 6.869950 2.968731 9.613682 6.583306 47 H 6.623256 7.853284 3.464846 10.531699 7.699154 48 H 6.029784 6.830696 4.169704 11.309384 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339167 1.550144 0.000000 14 C 4.755135 2.547508 1.559983 0.000000 15 C 5.826961 3.914086 2.550984 1.534589 0.000000 16 C 5.434820 2.956812 2.518860 1.506650 2.483363 17 C 7.216094 4.762538 4.810836 3.914174 4.677985 18 C 6.679932 4.355446 4.268881 3.669822 4.344517 19 C 10.412464 8.933046 8.937491 8.922827 9.255353 20 C 7.406613 5.333728 5.287485 4.936681 5.475779 21 C 8.395561 6.366450 6.524359 6.143402 6.765568 22 C 9.282175 7.446358 7.594295 7.342908 7.879925 23 C 9.283230 7.636372 7.628868 7.537181 7.918791 24 C 8.400584 6.804278 6.608379 6.600205 6.859777 25 C 7.416412 5.607163 5.351366 5.237278 5.549102 26 C 3.205046 2.506499 1.523988 2.531164 3.006686 27 C 3.591338 3.568494 2.536906 3.623829 3.675716 28 C 4.220104 4.698523 3.806953 4.769013 4.684304 29 C 4.521506 5.054151 4.348047 5.121370 5.137976 30 C 4.215618 4.367803 3.843124 4.414513 4.680416 31 C 3.560049 3.090527 2.553853 3.112223 3.643890 32 H 3.132314 4.460523 5.181544 6.618166 7.567675 33 H 1.081516 2.857156 3.536841 4.810817 5.839697 34 H 4.344997 2.644036 1.931057 2.511127 3.073729 35 H 4.878024 2.762765 2.165341 1.093001 2.159957 36 H 8.138782 5.719188 5.868813 4.950113 5.679121 37 H 8.631009 6.513438 6.807130 6.304106 7.042810 38 H 10.121037 8.305983 8.554349 8.274361 8.861064 39 H 8.655435 7.268928 6.957700 7.080552 7.202500 40 H 6.863119 5.126816 4.639517 4.612941 4.771865 41 H 3.903425 3.820202 2.739498 3.875165 3.819334 42 H 5.345146 6.099150 5.430977 6.173195 6.107131 43 H 4.869464 5.044342 4.688180 5.085113 5.397619 44 H 2.736877 1.091228 2.188883 2.811071 4.234810 45 H 3.312195 1.091452 2.178619 2.765189 4.188675 46 H 6.000134 4.197922 2.769659 2.164779 1.091978 47 H 6.785764 4.710590 3.502179 2.169734 1.092029 48 H 5.787986 4.239839 2.811934 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155658 3.758781 2.487209 3.722256 1.400410 26 C 3.861038 6.236391 5.759126 10.320614 6.778023 27 C 4.886954 7.253003 6.586174 10.598144 7.418833 28 C 6.137007 8.538138 7.936202 11.945584 8.800210 29 C 6.574820 8.974263 8.560962 12.969369 9.574444 30 C 5.854362 8.178964 7.946966 12.751162 9.092725 31 C 4.506400 6.813583 6.585578 11.491146 7.752207 32 H 6.800954 8.037763 7.141591 9.013421 7.249264 33 H 5.688438 7.594407 7.199030 11.309730 8.077208 34 H 2.491256 4.247033 3.231130 7.128128 3.831414 35 H 2.120782 4.258902 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818064 2.735068 2.724641 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636442 2.673570 3.405780 40 H 3.776131 4.027190 2.685653 4.597741 2.150615 41 H 4.925264 7.181239 6.338299 9.865987 6.985618 42 H 7.639986 10.041014 9.639100 13.994552 10.647899 43 H 6.488033 8.719354 8.630777 13.625230 9.850588 44 H 3.343485 5.070195 4.941645 9.816843 6.063084 45 H 2.571168 3.922952 3.505241 8.052849 4.428925 46 H 2.756833 4.791388 4.174447 8.554484 5.069061 47 H 2.695191 4.494818 4.396061 9.427223 5.581488 48 H 3.437664 5.711783 5.399367 10.229804 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038541 9.087099 9.049378 7.956429 6.741364 27 C 8.739939 9.658222 9.424165 8.217714 7.125159 28 C 10.121837 11.044141 10.792502 9.567752 8.495619 29 C 10.855147 11.876516 11.753653 10.587250 9.435003 30 C 10.305347 11.424057 11.462458 10.392208 9.154385 31 C 8.942290 10.082112 10.176100 9.154751 7.887673 32 H 8.048614 8.503697 8.213369 7.426287 6.909858 33 H 9.089026 10.063280 10.127735 9.233042 8.166758 34 H 5.156334 6.042667 5.873925 4.757770 3.575237 35 H 6.798052 8.069640 8.394679 7.545854 6.169772 36 H 2.924920 4.245390 5.261085 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328002 9.131629 8.763884 7.502347 6.511029 42 H 11.934474 12.946262 12.797314 11.611558 10.479513 43 H 11.012987 12.183746 12.307888 11.286807 10.016979 44 H 7.009442 8.170190 8.489779 7.732990 6.498205 45 H 5.364053 6.455499 6.741318 6.028958 4.846416 46 H 6.425886 7.411568 7.280902 6.125740 4.894311 47 H 6.780935 7.934561 8.076213 7.110896 5.798633 48 H 7.825966 8.926843 8.916359 7.805756 6.523884 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465459 6.248037 7.018910 7.073678 33 H 3.043379 3.535402 3.903436 3.882089 3.429758 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742729 4.021995 4.969541 5.021415 4.065669 36 H 7.287427 8.326973 9.605646 10.008362 9.166576 37 H 8.326527 9.166685 10.530583 11.147760 10.474252 38 H 10.060935 10.677057 12.063184 12.864137 12.365062 39 H 8.193317 8.272429 9.574417 10.688375 10.633582 40 H 5.932051 6.200060 7.551023 8.542389 8.354861 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745810 3.989536 4.916493 4.968065 4.034079 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347718 3.694721 4.801083 5.517406 5.290671 47 H 4.007780 4.731277 5.657185 5.990699 5.436002 48 H 2.667945 3.178248 3.939115 4.281691 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972775 4.165045 0.000000 34 H 4.434555 4.961687 4.921658 0.000000 35 H 2.796333 7.125314 4.721911 3.516437 0.000000 36 H 7.805319 8.858779 8.519170 5.287642 5.201733 37 H 9.092693 8.513505 9.254332 5.685282 6.805148 38 H 11.009543 9.271942 10.903638 7.066639 8.938746 39 H 9.468715 7.461905 9.518686 5.038179 8.088735 40 H 7.144392 6.516394 7.579682 2.784596 5.628420 41 H 3.371822 5.125766 4.123350 3.185476 4.516187 42 H 3.388289 7.777647 4.644095 6.937028 6.028220 43 H 2.134511 7.867187 3.943988 6.556891 4.533768 44 H 2.798990 5.164915 2.695704 3.630448 2.580870 45 H 4.098879 4.603504 3.799227 2.525213 3.094386 46 H 4.288908 7.318334 6.175748 2.625864 3.062903 47 H 4.442385 8.544998 6.759638 3.896186 2.514974 48 H 3.112258 7.776654 5.646720 3.726835 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258013 8.867447 10.173455 7.452324 5.538398 42 H 11.070570 12.230849 13.938211 11.673712 9.567584 43 H 9.655044 11.096151 13.091506 11.582465 9.261795 44 H 5.956336 7.008693 8.972728 8.261502 6.070583 45 H 4.828803 5.473594 7.276902 6.600892 4.538048 46 H 5.804541 6.861494 8.438842 6.353890 4.009574 47 H 5.388531 6.969295 8.867958 7.527650 5.133018 48 H 6.710705 8.105676 9.918593 8.071348 5.681011 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483777 5.965344 4.505846 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523204 6.480504 6.127463 4.755515 4.377108 47 H 4.896288 6.911283 6.020670 4.916139 4.848291 48 H 3.518206 5.184331 4.622908 4.442631 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995553744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000025 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2793 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000003102 -0.000001292 2 9 -0.000001016 -0.000001292 -0.000000256 3 9 0.000001167 0.000002983 0.000000882 4 8 0.000000575 0.000000691 0.000000294 5 7 -0.000002155 0.000000824 0.000000806 6 7 -0.000001973 0.000001312 0.000001331 7 7 -0.000002863 0.000002020 0.000001822 8 7 0.000000584 -0.000000737 -0.000000660 9 7 0.000001223 0.000001249 0.000000094 10 6 -0.000002691 0.000002515 0.000001606 11 6 -0.000002771 0.000001293 0.000001435 12 6 -0.000001309 -0.000000416 0.000000259 13 6 -0.000000396 0.000000064 0.000000113 14 6 0.000000683 -0.000001088 -0.000000621 15 6 0.000001788 -0.000000808 -0.000000851 16 6 0.000000603 -0.000001614 -0.000000659 17 6 -0.000000010 -0.000002788 -0.000001150 18 6 0.000000441 -0.000001519 -0.000000806 19 6 0.000001268 0.000000668 0.000000115 20 6 0.000000606 -0.000000994 -0.000000553 21 6 0.000000191 -0.000001395 -0.000000646 22 6 0.000000190 -0.000000943 -0.000000506 23 6 0.000000977 0.000000148 -0.000000188 24 6 0.000001360 0.000000826 -0.000000246 25 6 0.000001233 0.000000015 -0.000000357 26 6 0.000000047 0.000000464 0.000000064 27 6 0.000000574 0.000001494 0.000000528 28 6 0.000000394 0.000001969 0.000000721 29 6 0.000000171 0.000001265 0.000000417 30 6 -0.000000398 0.000000125 0.000000237 31 6 -0.000000425 -0.000000276 -0.000000033 32 1 -0.000002893 0.000002974 0.000002099 33 1 -0.000002586 0.000000900 0.000001086 34 1 0.000000499 0.000000631 0.000000051 35 1 0.000000149 -0.000001783 -0.000000786 36 1 0.000000013 -0.000003448 -0.000001409 37 1 -0.000000322 -0.000002404 -0.000000900 38 1 -0.000000018 -0.000001408 -0.000000551 39 1 0.000001904 0.000001599 0.000000121 40 1 0.000001572 0.000000607 -0.000000207 41 1 0.000000869 0.000002118 0.000000610 42 1 0.000000161 0.000001584 0.000000634 43 1 -0.000000824 -0.000000427 0.000000063 44 1 -0.000001895 -0.000000903 0.000000067 45 1 -0.000001588 -0.000000542 0.000000238 46 1 0.000002365 -0.000000188 -0.000000753 47 1 0.000002383 -0.000001632 -0.000001388 48 1 0.000002040 -0.000000632 -0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003448 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000065 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 23 DE= -8.19D-12 DEPred=-1.96D-11 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.06D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00166 0.00223 0.00287 0.00352 0.00711 Eigenvalues --- 0.00893 0.00997 0.01235 0.01382 0.01633 Eigenvalues --- 0.01749 0.01802 0.01875 0.02086 0.02100 Eigenvalues --- 0.02150 0.02158 0.02188 0.02194 0.02204 Eigenvalues --- 0.02210 0.02214 0.02222 0.02228 0.02234 Eigenvalues --- 0.02245 0.02264 0.02269 0.02283 0.02384 Eigenvalues --- 0.02423 0.02488 0.02756 0.03499 0.04330 Eigenvalues --- 0.04520 0.04832 0.05119 0.05297 0.05493 Eigenvalues --- 0.05591 0.05665 0.05962 0.06733 0.06952 Eigenvalues --- 0.07637 0.08460 0.08669 0.09449 0.12715 Eigenvalues --- 0.15406 0.15569 0.15839 0.15975 0.15976 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16017 0.16034 0.16284 0.16978 0.17635 Eigenvalues --- 0.18888 0.19858 0.20795 0.22011 0.22039 Eigenvalues --- 0.22559 0.22919 0.23223 0.23546 0.23931 Eigenvalues --- 0.24419 0.24638 0.24839 0.24871 0.25006 Eigenvalues --- 0.25038 0.25244 0.25816 0.25947 0.26412 Eigenvalues --- 0.27920 0.29320 0.29972 0.30612 0.31243 Eigenvalues --- 0.33177 0.33780 0.34304 0.34577 0.34617 Eigenvalues --- 0.34692 0.34801 0.34944 0.35396 0.35463 Eigenvalues --- 0.35496 0.35521 0.35540 0.35580 0.35627 Eigenvalues --- 0.35730 0.35799 0.36094 0.36339 0.37206 Eigenvalues --- 0.38887 0.39212 0.40044 0.42124 0.42539 Eigenvalues --- 0.42987 0.43780 0.45792 0.45946 0.46498 Eigenvalues --- 0.46731 0.46970 0.47296 0.47466 0.47700 Eigenvalues --- 0.48068 0.49718 0.49873 0.51448 0.52629 Eigenvalues --- 0.52877 0.53878 0.54125 0.56137 0.60165 Eigenvalues --- 0.65435 0.68294 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.32596316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61755 0.38245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 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0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 0.00000 2.09389 A57 2.09022 0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 -0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08671 0.00000 -0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 0.00000 2.08362 A65 2.09484 0.00000 -0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 -0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 -0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 -0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 -0.00000 -0.00000 -0.00000 2.06809 A73 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0.00516 D25 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12769 0.00000 0.00000 0.00001 0.00001 -3.12768 D28 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01257 D29 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D30 0.94666 0.00000 -0.00000 -0.00000 -0.00000 0.94666 D31 3.07382 -0.00000 -0.00000 -0.00000 -0.00000 3.07382 D32 -1.09377 0.00000 -0.00000 -0.00000 -0.00000 -1.09377 D33 3.06752 -0.00000 -0.00000 -0.00000 -0.00001 3.06752 D34 -1.08850 -0.00000 -0.00000 -0.00000 -0.00000 -1.08851 D35 1.02710 -0.00000 -0.00000 -0.00000 -0.00001 1.02709 D36 -1.11050 0.00000 -0.00000 -0.00000 -0.00001 -1.11051 D37 1.01666 -0.00000 -0.00000 -0.00000 -0.00001 1.01665 D38 3.13226 -0.00000 -0.00000 -0.00000 -0.00001 3.13225 D39 -1.00916 0.00000 -0.00000 -0.00000 -0.00000 -1.00917 D40 1.11391 -0.00000 -0.00000 -0.00000 -0.00001 1.11391 D41 -3.10454 0.00000 -0.00000 -0.00000 -0.00000 -3.10454 D42 -3.12506 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.842411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.946482 6.664009 2 9 0 -2.012783 10.802636 2.890070 3 9 0 2.348984 9.531862 -0.058556 4 8 0 1.107081 8.410636 4.440553 5 7 0 1.134658 11.169473 5.058026 6 7 0 2.181904 10.899856 5.862992 7 7 0 2.704182 12.552624 4.414242 8 7 0 -0.482828 7.355915 6.490462 9 7 0 3.712408 4.226375 12.040535 10 6 0 3.095871 11.753425 5.441935 11 6 0 1.464739 12.150881 4.199225 12 6 0 -0.086663 10.392496 5.137519 13 6 0 -0.045097 9.172600 4.181971 14 6 0 -1.330098 8.307374 4.365553 15 6 0 -1.303034 7.078777 3.446433 16 6 0 -1.462953 7.860280 5.798191 17 6 0 -2.194786 7.255421 8.035222 18 6 0 -0.875934 7.013129 7.769414 19 6 0 2.938021 4.699529 11.321380 20 6 0 0.107561 6.424893 8.696863 21 6 0 -0.142888 6.373025 10.074336 22 6 0 0.779670 5.805131 10.938676 23 6 0 1.975814 5.286795 10.428243 24 6 0 2.242423 5.340821 9.055911 25 6 0 1.310255 5.907802 8.199578 26 6 0 0.060304 9.664763 2.743497 27 6 0 1.174489 9.354240 1.964876 28 6 0 1.264603 9.844111 0.671037 29 6 0 0.284936 10.642515 0.103252 30 6 0 -0.831515 10.958386 0.871062 31 6 0 -0.921439 10.467672 2.162818 32 1 0 4.075743 11.805717 5.894781 33 1 0 0.778481 12.534905 3.456761 34 1 0 0.975851 7.977028 5.303242 35 1 0 -2.195567 8.927417 4.118246 36 1 0 -2.751341 7.050660 8.937681 37 1 0 -1.056938 6.793901 10.479182 38 1 0 0.584562 5.768097 12.004347 39 1 0 3.171467 4.937942 8.668714 40 1 0 1.505906 5.947198 7.134305 41 1 0 1.965218 8.737799 2.372432 42 1 0 0.398072 11.004603 -0.911446 43 1 0 -1.631134 11.579065 0.484344 44 1 0 -0.934600 11.038093 4.903030 45 1 0 -0.171759 10.052244 6.171083 46 1 0 -0.414834 6.478782 3.655055 47 1 0 -2.190659 6.464210 3.610618 48 1 0 -1.282584 7.385426 2.398263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827358 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661094 4.226016 4.800152 0.000000 5 N 5.455154 3.839399 5.507792 2.827228 0.000000 6 N 5.986267 5.142286 6.079807 3.061829 1.348105 7 N 7.641754 5.256931 5.408983 4.439312 2.188829 8 N 2.555538 5.213777 7.459461 2.800424 4.383077 9 N 9.343929 12.639462 13.281382 9.058448 10.178744 10 C 7.259322 5.789159 5.979013 4.016503 2.082005 11 C 6.584690 3.952823 5.076402 3.765049 1.345234 12 C 4.072739 2.988173 5.802781 2.416311 1.449703 13 C 4.022286 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440518 3.840071 15 C 3.723119 3.831501 5.624928 2.927589 5.027262 16 C 1.734242 4.173360 7.185161 2.958234 4.271555 17 C 1.717015 6.252075 9.557053 5.015823 5.938745 18 C 2.539577 6.281782 8.832963 4.119064 5.354372 19 C 8.188856 11.525856 12.377453 8.029348 9.183784 20 C 3.984578 7.574915 9.556914 4.801915 6.066886 21 C 4.696791 8.644745 10.902439 6.119949 7.057011 22 C 6.071796 9.876888 11.717099 7.008670 7.967700 23 C 6.755482 10.156645 11.319576 6.809221 8.009536 24 C 6.293522 9.271234 10.032432 5.658117 7.154258 25 C 4.977549 7.949393 9.077971 4.520589 6.130691 26 C 5.240615 2.369372 3.620390 2.355542 2.962335 27 C 6.417438 3.621123 2.346331 2.650266 3.586675 28 C 7.575646 4.072363 1.343759 4.035953 4.584664 29 C 7.801413 3.615453 2.349474 4.946654 5.054650 30 C 6.868302 2.344365 3.607595 4.794837 4.630449 31 C 5.548478 1.353561 4.062747 3.678909 3.619708 32 H 8.064187 6.863280 6.602601 4.738598 3.123291 33 H 6.733476 3.333624 4.882848 4.252695 2.134318 34 H 4.167514 4.768583 5.749077 0.974407 3.205785 35 H 2.834129 2.249061 6.201934 3.358337 4.123154 36 H 2.452945 7.155165 10.634941 6.079565 6.864207 37 H 4.417867 8.635867 11.407921 6.615273 7.303263 38 H 6.771313 10.731394 12.759026 8.029135 8.816396 39 H 7.120633 9.729533 9.896758 5.847960 7.484494 40 H 4.918392 7.346426 8.080709 3.672041 5.632132 41 H 6.582736 4.511761 2.586023 2.262866 3.716892 42 H 8.833871 4.506055 2.588908 5.989595 6.017003 43 H 7.290962 2.556564 4.508561 5.760934 5.360591 44 H 4.095611 2.295631 6.137426 3.359446 2.079210 45 H 3.531140 3.836340 6.740426 2.706481 2.047882 46 H 4.207345 4.672724 5.545348 2.581722 5.135351 47 H 3.480953 4.401451 6.594064 3.918220 5.940725 48 H 4.619048 3.528794 4.881744 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439993 0.000000 9 N 9.221704 11.335928 7.628717 0.000000 10 C 1.319547 1.359518 5.765813 10.028864 0.000000 11 C 2.201706 1.320549 5.659902 11.372596 2.088753 12 C 2.435184 3.602513 3.347869 10.005279 3.474669 13 C 3.281581 4.363146 2.970032 10.017036 4.256037 14 C 4.614915 5.856614 2.477575 10.049217 5.711660 15 C 5.708344 6.852549 3.164752 10.351301 6.721959 16 C 4.746389 6.426385 1.301641 8.885746 6.005529 17 C 6.095564 8.072901 2.308068 7.753231 7.412707 18 C 5.300138 7.400028 1.381214 6.860127 6.607783 19 C 8.295165 10.461086 6.488171 1.157900 9.184239 20 C 5.688499 7.914061 2.466488 5.385958 6.922269 21 C 6.605473 8.850418 3.731726 4.830875 7.803679 22 C 7.327009 9.581265 4.877032 3.508206 8.423845 23 C 7.238124 9.459967 5.082547 2.596100 8.242275 24 C 6.411027 8.588853 4.250779 3.508679 7.410175 25 C 5.580324 7.773382 2.869365 4.832234 6.705545 26 C 3.969620 4.256903 4.434583 11.373163 4.567137 27 C 4.312670 4.309179 5.217369 11.586843 4.640877 28 C 5.377028 4.839423 6.565847 12.915734 5.455318 29 C 6.069539 5.299614 7.224102 13.979024 6.134901 30 C 5.831251 5.253273 6.684089 13.810298 6.078596 31 C 4.848588 4.749849 5.348263 12.569630 5.342710 32 H 2.099577 2.151986 6.398136 9.764667 1.080719 33 H 3.230004 2.150677 6.133203 12.301250 3.149908 34 H 3.211045 4.971270 1.980661 8.182130 4.333002 35 H 5.108513 6.102236 3.321220 10.943793 6.143110 36 H 6.971867 8.971947 3.350852 7.706123 8.278051 37 H 6.975541 9.170191 4.068826 5.637081 8.198570 38 H 8.161048 10.398667 5.836387 3.487354 9.230172 39 H 6.663013 8.735117 4.893388 3.488283 7.541130 40 H 5.157716 7.243359 2.520730 5.648094 6.253350 41 H 4.111624 4.389527 4.986052 10.811005 4.449071 42 H 7.006142 6.006452 8.299226 14.989429 6.942932 43 H 6.628004 5.931854 7.431491 14.702416 6.852203 44 H 3.263929 3.971581 4.035155 10.905878 4.128779 45 H 2.520534 4.196359 2.732939 9.136627 3.755407 46 H 5.582466 6.869948 2.968758 9.613726 6.583301 47 H 6.623250 7.853284 3.464870 10.531742 7.699150 48 H 6.029779 6.830696 4.169721 11.309418 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550983 1.534589 0.000000 16 C 5.434826 2.956819 2.518863 1.506650 2.483362 17 C 7.216129 4.762572 4.810850 3.914174 4.677970 18 C 6.679933 4.355449 4.268882 3.669824 4.344524 19 C 10.412411 8.933013 8.937478 8.922830 9.255385 20 C 7.406593 5.333716 5.287481 4.936683 5.475797 21 C 8.395535 6.366433 6.524350 6.143400 6.765583 22 C 9.282138 7.446333 7.594285 7.342908 7.879945 23 C 9.283185 7.636344 7.628858 7.537184 7.918820 24 C 8.400542 6.804253 6.608371 6.600211 6.859810 25 C 7.416383 5.607145 5.351360 5.237285 5.549131 26 C 3.205053 2.506499 1.523988 2.531163 3.006682 27 C 3.591346 3.568494 2.536906 3.623828 3.675712 28 C 4.220113 4.698522 3.806954 4.769013 4.684299 29 C 4.521515 5.054151 4.348047 5.121369 5.137970 30 C 4.215626 4.367802 3.843124 4.414513 4.680410 31 C 3.560056 3.090526 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536849 4.810823 5.839703 34 H 4.344988 2.644029 1.931056 2.511132 3.073745 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138830 5.719231 5.868830 4.950113 5.679101 37 H 8.630988 6.513423 6.807121 6.304100 7.042817 38 H 10.120997 8.305958 8.554337 8.274359 8.861083 39 H 8.655388 7.268901 6.957692 7.080562 7.202538 40 H 6.863095 5.126802 4.639516 4.612953 4.771898 41 H 3.903432 3.820203 2.739498 3.875165 3.819333 42 H 5.345155 6.099149 5.430978 6.173194 6.107125 43 H 4.869471 5.044341 4.688180 5.085113 5.397612 44 H 2.736872 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000135 4.197923 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501949 3.721251 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539876 4.939263 3.765081 2.455089 2.421107 25 C 4.155661 3.758777 2.487209 3.722256 1.400410 26 C 3.861040 6.236402 5.759127 10.320604 6.778020 27 C 4.886954 7.253009 6.586175 10.598139 7.418831 28 C 6.137007 8.538144 7.936203 11.945579 8.800209 29 C 6.574821 8.974272 8.560964 12.969361 9.574442 30 C 5.854364 8.178976 7.946968 12.751151 9.092722 31 C 4.506403 6.813596 6.585580 11.491134 7.752203 32 H 6.800953 8.037799 7.141586 9.013339 7.249234 33 H 5.688447 7.594442 7.199032 11.309684 8.077193 34 H 2.491259 4.247042 3.231132 7.128120 3.831411 35 H 2.120782 4.258904 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818058 2.735075 2.724640 4.588615 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405637 39 H 6.185290 5.879515 4.636442 2.673570 3.405780 40 H 3.776137 4.027184 2.685653 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865984 6.985617 42 H 7.639987 10.041022 9.639102 13.994546 10.647898 43 H 6.488036 8.719367 8.630779 13.625217 9.850585 44 H 3.343496 5.070237 4.941653 9.816812 6.063076 45 H 2.571174 3.922992 3.505245 8.052816 4.428912 46 H 2.756833 4.791374 4.174458 8.554526 5.069086 47 H 2.695189 4.494791 4.396066 9.427263 5.581509 48 H 3.437663 5.711770 5.399374 10.229837 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038534 9.087091 9.049370 7.956424 6.741362 27 C 8.739935 9.658217 9.424160 8.217712 7.125158 28 C 10.121832 11.044136 10.792498 9.567751 8.495619 29 C 10.855141 11.876509 11.753647 10.587247 9.435003 30 C 10.305338 11.424046 11.462449 10.392203 9.154384 31 C 8.942281 10.082101 10.176090 9.154744 7.887671 32 H 8.048582 8.503647 8.213301 7.426216 6.909806 33 H 9.089003 10.063246 10.127697 9.233008 8.166737 34 H 5.156330 6.042661 5.873918 4.757763 3.575232 35 H 6.798044 8.069633 8.394676 7.545856 6.169776 36 H 2.924927 4.245393 5.261082 5.279697 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328000 9.131627 8.763882 7.502346 6.511029 42 H 11.934468 12.946255 12.797309 11.611556 10.479514 43 H 11.012977 12.183734 12.307877 11.286801 10.016977 44 H 7.009427 8.170168 8.489753 7.732969 6.498192 45 H 5.364034 6.455473 6.741289 6.028931 4.846396 46 H 6.425909 7.411599 7.280941 6.125783 4.894348 47 H 6.780953 7.934587 8.076249 7.110937 5.798667 48 H 7.825979 8.926863 8.916388 7.805790 6.523913 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535162 5.465452 6.248032 7.018907 7.073677 33 H 3.043392 3.535417 3.903453 3.882106 3.429772 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287441 8.326982 9.605654 10.008373 9.166592 37 H 8.326518 9.166679 10.530576 11.147752 10.474241 38 H 10.060924 10.677051 12.063178 12.864128 12.365048 39 H 8.193313 8.272427 9.574417 10.688375 10.633579 40 H 5.932053 6.200062 7.551026 8.542393 8.354865 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968059 4.034073 45 H 3.457215 4.471216 5.688318 6.113555 5.417250 46 H 3.347711 3.694713 4.801073 5.517395 5.290661 47 H 4.007777 4.731274 5.657181 5.990694 5.435997 48 H 2.667942 3.178247 3.939111 4.281684 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961664 4.921655 0.000000 35 H 2.796335 7.125309 4.721916 3.516439 0.000000 36 H 7.805337 8.858831 8.519217 5.287652 5.201736 37 H 9.092682 8.513486 9.254311 5.685277 6.805135 38 H 11.009529 9.271893 10.903601 7.066632 8.938736 39 H 9.468710 7.461820 9.518649 5.038172 8.088741 40 H 7.144394 6.516343 7.579667 2.784593 5.628429 41 H 3.371822 5.125756 4.123364 3.185478 4.516188 42 H 3.388289 7.777645 4.644111 6.937029 6.028223 43 H 2.134511 7.867188 3.944000 6.556891 4.533770 44 H 2.798984 5.164916 2.695697 3.630443 2.580868 45 H 4.098877 4.603508 3.799224 2.525208 3.094378 46 H 4.288900 7.318325 6.175754 2.625883 3.062902 47 H 4.442381 8.544992 6.759644 3.896200 2.514975 48 H 3.112249 7.776649 5.646728 3.726851 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305027 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294091 4.960020 4.302056 0.000000 40 H 4.753308 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867444 10.173452 7.452323 5.538399 42 H 11.070581 12.230840 13.938202 11.673712 9.567588 43 H 9.655062 11.096138 13.091491 11.582461 9.261799 44 H 5.956390 7.008681 8.972704 8.261478 6.070574 45 H 4.828852 5.473578 7.276875 6.600864 4.538034 46 H 5.804520 6.861509 8.438871 6.353938 4.009614 47 H 5.388496 6.969303 8.867982 7.527697 5.133055 48 H 6.710686 8.105681 9.918610 8.071388 5.681045 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505840 0.000000 45 H 4.552382 7.168954 6.066297 1.778141 0.000000 46 H 3.523198 6.480493 6.127453 4.755514 4.377112 47 H 4.896287 6.911277 6.020664 4.916138 4.848291 48 H 3.518209 5.184324 4.622897 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995243479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000060 -0.000014 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3122 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000263 -0.000002933 -0.000001205 2 9 -0.000001026 -0.000001308 -0.000000325 3 9 0.000001093 0.000003019 0.000000943 4 8 0.000000420 0.000000900 0.000000286 5 7 -0.000002072 0.000000869 0.000000730 6 7 -0.000002066 0.000001630 0.000001518 7 7 -0.000003260 0.000002489 0.000001928 8 7 0.000000674 -0.000001102 -0.000000761 9 7 0.000001216 0.000001192 0.000000085 10 6 -0.000002498 0.000001928 0.000001595 11 6 -0.000002564 0.000001125 0.000001076 12 6 -0.000001461 -0.000000431 0.000000309 13 6 -0.000000110 0.000000114 0.000000073 14 6 0.000000630 -0.000001206 -0.000000606 15 6 0.000001876 -0.000000937 -0.000000932 16 6 0.000000186 -0.000001497 -0.000000896 17 6 0.000000164 -0.000002657 -0.000001176 18 6 0.000000317 -0.000001563 -0.000000493 19 6 0.000001354 0.000000664 0.000000204 20 6 0.000000648 -0.000000959 -0.000000641 21 6 0.000000188 -0.000001485 -0.000000718 22 6 0.000000169 -0.000000908 -0.000000492 23 6 0.000000886 0.000000181 -0.000000262 24 6 0.000001381 0.000000770 -0.000000251 25 6 0.000001168 0.000000176 -0.000000288 26 6 0.000000124 0.000000435 0.000000137 27 6 0.000000510 0.000001560 0.000000529 28 6 0.000000551 0.000001910 0.000000661 29 6 0.000000123 0.000001263 0.000000474 30 6 -0.000000446 0.000000124 0.000000165 31 6 -0.000000463 -0.000000270 0.000000044 32 1 -0.000002862 0.000003038 0.000002132 33 1 -0.000002534 0.000000808 0.000001171 34 1 0.000000551 0.000000585 0.000000065 35 1 0.000000135 -0.000001820 -0.000000748 36 1 0.000000038 -0.000003396 -0.000001440 37 1 -0.000000326 -0.000002382 -0.000000902 38 1 0.000000002 -0.000001407 -0.000000565 39 1 0.000001896 0.000001571 0.000000126 40 1 0.000001574 0.000000594 -0.000000227 41 1 0.000000893 0.000002126 0.000000628 42 1 0.000000167 0.000001587 0.000000618 43 1 -0.000000826 -0.000000435 0.000000043 44 1 -0.000001825 -0.000000940 0.000000159 45 1 -0.000001539 -0.000000559 0.000000201 46 1 0.000002308 -0.000000173 -0.000000770 47 1 0.000002355 -0.000001657 -0.000001384 48 1 0.000002022 -0.000000629 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000071 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 24 DE= 1.96D-11 DEPred=-1.84D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.41D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00134 0.00250 0.00315 0.00374 0.00712 Eigenvalues --- 0.00887 0.01017 0.01195 0.01306 0.01635 Eigenvalues --- 0.01734 0.01806 0.01890 0.02098 0.02106 Eigenvalues --- 0.02151 0.02158 0.02188 0.02194 0.02203 Eigenvalues --- 0.02210 0.02217 0.02222 0.02228 0.02234 Eigenvalues --- 0.02245 0.02265 0.02270 0.02288 0.02379 Eigenvalues --- 0.02428 0.02488 0.02757 0.03499 0.04324 Eigenvalues --- 0.04542 0.04848 0.05145 0.05279 0.05494 Eigenvalues --- 0.05577 0.05663 0.05942 0.06741 0.06986 Eigenvalues --- 0.07657 0.08501 0.08676 0.09432 0.12741 Eigenvalues --- 0.15529 0.15689 0.15741 0.15974 0.15977 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16018 0.16038 0.16301 0.17314 0.17759 Eigenvalues --- 0.18959 0.19660 0.20924 0.22013 0.22151 Eigenvalues --- 0.22788 0.22906 0.23191 0.23543 0.23971 Eigenvalues --- 0.24542 0.24645 0.24845 0.24925 0.24987 Eigenvalues --- 0.25052 0.25222 0.25708 0.25953 0.26563 Eigenvalues --- 0.27913 0.29329 0.30034 0.30610 0.31249 Eigenvalues --- 0.33179 0.33835 0.34452 0.34579 0.34620 Eigenvalues --- 0.34694 0.34861 0.34925 0.35396 0.35464 Eigenvalues --- 0.35495 0.35523 0.35540 0.35578 0.35630 Eigenvalues --- 0.35754 0.35800 0.36100 0.36366 0.37148 Eigenvalues --- 0.38905 0.39249 0.40074 0.42135 0.42546 Eigenvalues --- 0.43082 0.43833 0.45807 0.46011 0.46479 Eigenvalues --- 0.46717 0.46973 0.47335 0.47457 0.47700 Eigenvalues --- 0.48055 0.49744 0.49944 0.51453 0.52564 Eigenvalues --- 0.53053 0.53897 0.54169 0.56107 0.60236 Eigenvalues --- 0.65211 0.68336 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.11018281D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36237 0.63763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 0.00000 1.86896 A3 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 -0.00000 1.91824 A20 1.90428 0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 -0.00000 0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A36 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0.00026 D115 -0.00127 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.444750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.946525 6.664030 2 9 0 -2.012786 10.802629 2.890057 3 9 0 2.348987 9.531844 -0.058555 4 8 0 1.107082 8.410649 4.440562 5 7 0 1.134656 11.169489 5.058015 6 7 0 2.181895 10.899887 5.862995 7 7 0 2.704184 12.552630 4.414222 8 7 0 -0.482827 7.355923 6.490471 9 7 0 3.712398 4.226323 12.040518 10 6 0 3.095866 11.753449 5.441930 11 6 0 1.464744 12.150882 4.199200 12 6 0 -0.086665 10.392512 5.137513 13 6 0 -0.045097 9.172609 4.181973 14 6 0 -1.330096 8.307382 4.365562 15 6 0 -1.303031 7.078778 3.446451 16 6 0 -1.462950 7.860298 5.798203 17 6 0 -2.194777 7.255457 8.035241 18 6 0 -0.875930 7.013146 7.769426 19 6 0 2.938014 4.699489 11.321368 20 6 0 0.107563 6.424895 8.696869 21 6 0 -0.142906 6.372976 10.074336 22 6 0 0.779650 5.805067 10.938671 23 6 0 1.975810 5.286771 10.428237 24 6 0 2.242438 5.340849 9.055911 25 6 0 1.310272 5.907842 8.199584 26 6 0 0.060304 9.664761 2.743495 27 6 0 1.174490 9.354234 1.964878 28 6 0 1.264604 9.844095 0.671035 29 6 0 0.284935 10.642493 0.103243 30 6 0 -0.831518 10.958367 0.871049 31 6 0 -0.921441 10.467662 2.162809 32 1 0 4.075734 11.805749 5.894784 33 1 0 0.778491 12.534892 3.456724 34 1 0 0.975850 7.977040 5.303250 35 1 0 -2.195567 8.927421 4.118252 36 1 0 -2.751331 7.050708 8.937704 37 1 0 -1.056970 6.793819 10.479184 38 1 0 0.584525 5.767991 12.004337 39 1 0 3.171495 4.937999 8.668713 40 1 0 1.505938 5.947278 7.134315 41 1 0 1.965221 8.737799 2.372439 42 1 0 0.398071 11.004573 -0.911458 43 1 0 -1.631138 11.579040 0.484325 44 1 0 -0.934602 11.038106 4.903018 45 1 0 -0.171761 10.052266 6.171079 46 1 0 -0.414829 6.478786 3.655076 47 1 0 -2.190654 6.464210 3.610642 48 1 0 -1.282583 7.385419 2.398279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827352 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455138 3.839403 5.507792 2.827226 0.000000 6 N 5.986248 5.142292 6.079820 3.061837 1.348105 7 N 7.641738 5.256937 5.408978 4.439306 2.188828 8 N 2.555538 5.213783 7.459460 2.800426 4.383089 9 N 9.343930 12.639480 13.281378 9.058453 10.178784 10 C 7.259303 5.789165 5.979021 4.016505 2.082005 11 C 6.584676 3.952829 5.076389 3.765040 1.345234 12 C 4.072725 2.988176 5.802781 2.416310 1.449703 13 C 4.022280 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723128 3.831499 5.624930 2.927590 5.027262 16 C 1.734242 4.173361 7.185161 2.958232 4.271554 17 C 1.717015 6.252076 9.557052 5.015820 5.938740 18 C 2.539577 6.281788 8.832962 4.119064 5.354381 19 C 8.188857 11.525872 12.377449 8.029353 9.183822 20 C 3.984578 7.574925 9.556911 4.801916 6.066905 21 C 4.696790 8.644775 10.902452 6.119966 7.057066 22 C 6.071795 9.876917 11.717110 7.008686 7.967757 23 C 6.755483 10.156660 11.319572 6.809225 8.009569 24 C 6.293524 9.271231 10.032411 5.658104 7.154257 25 C 4.977551 7.949385 9.077950 4.520572 6.130679 26 C 5.240611 2.369373 3.620390 2.355542 2.962336 27 C 6.417436 3.621123 2.346331 2.650266 3.586674 28 C 7.575645 4.072362 1.343759 4.035953 4.584665 29 C 7.801411 3.615453 2.349474 4.946654 5.054653 30 C 6.868300 2.344365 3.607595 4.794837 4.630453 31 C 5.548475 1.353561 4.062747 3.678909 3.619712 32 H 8.064167 6.863287 6.602616 4.738603 3.123291 33 H 6.733466 3.333628 4.882821 4.252681 2.134318 34 H 4.167507 4.768584 5.749076 0.974407 3.205789 35 H 2.834128 2.249060 6.201936 3.358337 4.123154 36 H 2.452943 7.155164 10.634940 6.079562 6.864199 37 H 4.417865 8.635913 11.407948 6.615302 7.303341 38 H 6.771311 10.731434 12.759047 8.029159 8.816473 39 H 7.120636 9.729518 9.896724 5.847936 7.484472 40 H 4.918396 7.346399 8.080670 3.672001 5.632083 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833870 4.506055 2.588908 5.989595 6.017006 43 H 7.290959 2.556564 4.508561 5.760934 5.360595 44 H 4.095597 2.295635 6.137425 3.359446 2.079210 45 H 3.531122 3.836342 6.740426 2.706480 2.047882 46 H 4.207355 4.672722 5.545349 2.581723 5.135351 47 H 3.480967 4.401449 6.594067 3.918221 5.940725 48 H 4.619055 3.528790 4.881749 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478187 6.440002 0.000000 9 N 9.221751 11.335973 7.628718 0.000000 10 C 1.319547 1.359518 5.765823 10.028913 0.000000 11 C 2.201706 1.320549 5.659911 11.372636 2.088753 12 C 2.435184 3.602513 3.347882 10.005311 3.474669 13 C 3.281588 4.363145 2.970037 10.017047 4.256040 14 C 4.614918 5.856613 2.477574 10.049215 5.711662 15 C 5.708351 6.852548 3.164743 10.351281 6.721962 16 C 4.746387 6.426382 1.301641 8.885747 6.005527 17 C 6.095554 8.072895 2.308068 7.753233 7.412697 18 C 5.300145 7.400034 1.381214 6.860128 6.607789 19 C 8.295208 10.461127 6.488171 1.157900 9.184283 20 C 5.688519 7.914079 2.466488 5.385959 6.922287 21 C 6.605530 8.850477 3.731732 4.830875 7.803737 22 C 7.327071 9.581330 4.877036 3.508207 8.423910 23 C 7.238161 9.460001 5.082547 2.596100 8.242312 24 C 6.411028 8.588846 4.250773 3.508679 7.410171 25 C 5.580313 7.773363 2.869358 4.832234 6.705529 26 C 3.969630 4.256902 4.434586 11.373171 4.567144 27 C 4.312682 4.309175 5.217370 11.586845 4.640884 28 C 5.377041 4.839421 6.565848 12.915735 5.455327 29 C 6.069551 5.299616 7.224104 13.979029 6.134911 30 C 5.831261 5.253279 6.684092 13.810308 6.078606 31 C 4.848597 4.749854 5.348267 12.569642 5.342718 32 H 2.099577 2.151986 6.398147 9.764721 1.080719 33 H 3.230004 2.150677 6.133210 12.301287 3.149908 34 H 3.211058 4.971271 1.980661 8.182136 4.333008 35 H 5.108515 6.102237 3.321221 10.943796 6.143111 36 H 6.971853 8.971938 3.350852 7.706128 8.278038 37 H 6.975618 9.170276 4.068837 5.637080 8.198653 38 H 8.161129 10.398756 5.836393 3.487355 9.230261 39 H 6.662993 8.735084 4.893380 3.488284 7.541101 40 H 5.157665 7.243299 2.520715 5.648094 6.253292 41 H 4.111636 4.389519 4.986051 10.811003 4.449076 42 H 7.006154 6.006455 8.299227 14.989433 6.942942 43 H 6.628013 5.931861 7.431495 14.702428 6.852213 44 H 3.263927 3.971583 4.035168 10.905912 4.128779 45 H 2.520530 4.196359 2.732955 9.136664 3.755404 46 H 5.582474 6.869944 2.968747 9.613700 6.583304 47 H 6.623255 7.853282 3.464857 10.531712 7.699153 48 H 6.029788 6.830696 4.169714 11.309399 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550144 0.000000 14 C 4.755134 2.547507 1.559983 0.000000 15 C 5.826959 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956818 2.518862 1.506650 2.483361 17 C 7.216126 4.762570 4.810849 3.914174 4.677971 18 C 6.679940 4.355459 4.268886 3.669823 4.344518 19 C 10.412447 8.933043 8.937489 8.922829 9.255366 20 C 7.406611 5.333734 5.287487 4.936682 5.475785 21 C 8.395592 6.366479 6.524374 6.143407 6.765567 22 C 9.282197 7.446381 7.594308 7.342912 7.879927 23 C 9.283217 7.636371 7.628867 7.537183 7.918802 24 C 8.400536 6.804253 6.608364 6.600203 6.859795 25 C 7.416366 5.607136 5.351348 5.237276 5.549119 26 C 3.205047 2.506499 1.523988 2.531164 3.006682 27 C 3.591334 3.568493 2.536906 3.623829 3.675714 28 C 4.220103 4.698522 3.806954 4.769014 4.684300 29 C 4.521510 5.054151 4.348047 5.121370 5.137970 30 C 4.215626 4.367804 3.843124 4.414513 4.680409 31 C 3.560056 3.090528 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181544 6.618163 7.567675 33 H 1.081516 2.857156 3.536839 4.810818 5.839693 34 H 4.344986 2.644032 1.931056 2.511129 3.073739 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138825 5.719226 5.868828 4.950112 5.679103 37 H 8.631070 6.513489 6.807158 6.304113 7.042803 38 H 10.121079 8.306019 8.554369 8.274367 8.861063 39 H 8.655359 7.268885 6.957674 7.080549 7.202523 40 H 6.863039 5.126764 4.639482 4.612936 4.771891 41 H 3.903418 3.820202 2.739498 3.875166 3.819336 42 H 5.345151 6.099150 5.430978 6.173195 6.107125 43 H 4.869474 5.044343 4.688180 5.085113 5.397610 44 H 2.736876 1.091228 2.188883 2.811072 4.234808 45 H 3.312196 1.091452 2.178620 2.765186 4.188675 46 H 6.000128 4.197923 2.769657 2.164778 1.091979 47 H 6.785762 4.710589 3.502179 2.169734 1.092029 48 H 5.787984 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024378 2.501949 3.721251 1.401016 22 C 5.973076 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939268 3.765081 2.455090 2.421107 25 C 4.155656 3.758783 2.487210 3.722257 1.400410 26 C 3.861040 6.236401 5.759130 10.320612 6.778024 27 C 4.886954 7.253008 6.586175 10.598140 7.418832 28 C 6.137007 8.538143 7.936203 11.945579 8.800209 29 C 6.574822 8.974272 8.560965 12.969365 9.574444 30 C 5.854364 8.178976 7.946971 12.751160 9.092727 31 C 4.506403 6.813596 6.585584 11.491145 7.752209 32 H 6.800950 8.037787 7.141590 9.013388 7.249252 33 H 5.688445 7.594443 7.199041 11.309717 8.077210 34 H 2.491255 4.247037 3.231130 7.128125 3.831413 35 H 2.120782 4.258904 4.328622 9.803772 5.703575 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818068 2.735064 2.724641 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185284 5.879522 4.636443 2.673570 3.405780 40 H 3.776128 4.027194 2.685654 4.597741 2.150615 41 H 4.925264 7.181242 6.338299 9.865982 6.985616 42 H 7.639987 10.041022 9.639103 13.994549 10.647900 43 H 6.488037 8.719368 8.630783 13.625229 9.850591 44 H 3.343497 5.070235 4.941664 9.816844 6.063095 45 H 2.571173 3.922988 3.505257 8.052850 4.428934 46 H 2.756833 4.791375 4.174450 8.554501 5.069070 47 H 2.695188 4.494792 4.396056 9.427235 5.581491 48 H 3.437663 5.711771 5.399368 10.229818 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087111 9.049376 7.956413 6.741347 27 C 8.739951 9.658232 9.424162 8.217696 7.125140 28 C 10.121849 11.044151 10.792498 9.567734 8.495601 29 C 10.855161 11.876528 11.753651 10.587233 9.434987 30 C 10.305362 11.424070 11.462457 10.392193 9.154370 31 C 8.942306 10.082125 10.176099 9.154736 7.887659 32 H 8.048640 8.503714 8.213341 7.426213 6.909790 33 H 9.089058 10.063303 10.127726 9.233000 8.166720 34 H 5.156345 6.042676 5.873922 4.757753 3.575216 35 H 6.798055 8.069642 8.394679 7.545851 6.169768 36 H 2.924917 4.245388 5.261086 5.279708 4.283408 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131638 8.763880 7.502327 6.511009 42 H 11.934488 12.946274 12.797312 11.611541 10.479497 43 H 11.013003 12.183759 12.307888 11.286793 10.016965 44 H 7.009476 8.170218 8.489782 7.732971 6.498186 45 H 5.364087 6.455526 6.741321 6.028936 4.846391 46 H 6.425888 7.411574 7.280918 6.125764 4.894334 47 H 6.780924 7.934556 8.076223 7.110921 5.798656 48 H 7.825967 8.926848 8.916371 7.805774 6.523900 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535171 5.465464 6.248047 7.018922 7.073690 33 H 3.043376 3.535393 3.903429 3.882088 3.429763 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287440 8.326980 9.605652 10.008372 9.166591 37 H 8.326553 9.166709 10.530607 11.147787 10.474280 38 H 10.060954 10.677075 12.063203 12.864157 12.365083 39 H 8.193290 8.272398 9.574386 10.688347 10.633556 40 H 5.932018 6.200024 7.550988 8.542357 8.354832 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916488 4.968060 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347710 3.694713 4.801073 5.517394 5.290659 47 H 4.007778 4.731276 5.657184 5.990696 5.435997 48 H 2.667943 3.178251 3.939114 4.281685 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972781 4.165044 0.000000 34 H 4.434555 4.961674 4.921648 0.000000 35 H 2.796336 7.125310 4.721915 3.516437 0.000000 36 H 7.805336 8.858814 8.519217 5.287648 5.201734 37 H 9.092722 8.513567 9.254393 5.685302 6.805154 38 H 11.009564 9.271985 10.903681 7.066654 8.938750 39 H 9.468690 7.461791 9.518618 5.038152 8.088729 40 H 7.144363 6.516285 7.579612 2.784552 5.628413 41 H 3.371822 5.125767 4.123338 3.185477 4.516190 42 H 3.388289 7.777660 4.644094 6.937029 6.028225 43 H 2.134511 7.867200 3.943998 6.556891 4.533771 44 H 2.798987 5.164915 2.695705 3.630446 2.580868 45 H 4.098878 4.603504 3.799228 2.525213 3.094376 46 H 4.288898 7.318332 6.175741 2.625877 3.062902 47 H 4.442381 8.544996 6.759637 3.896193 2.514975 48 H 3.112248 7.776659 5.646716 3.726847 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304997 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959663 2.479334 0.000000 41 H 8.258016 8.867469 10.173472 7.452291 5.538359 42 H 11.070580 12.230875 13.938231 11.673683 9.567553 43 H 9.655062 11.096180 13.091528 11.582440 9.261769 44 H 5.956386 7.008750 8.972769 8.261465 6.070540 45 H 4.828845 5.473650 7.276942 6.600854 4.537998 46 H 5.804523 6.861490 8.438845 6.353921 4.009608 47 H 5.388499 6.969271 8.867945 7.527685 5.133058 48 H 6.710688 8.105672 9.918594 8.071371 5.681034 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523199 6.480492 6.127450 4.755515 4.377112 47 H 4.896290 6.911279 6.020664 4.916139 4.848289 48 H 3.518214 5.184325 4.622895 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990902912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000064 0.000003 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3122 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2397 2201. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000006 -0.000003014 -0.000001361 2 9 -0.000000980 -0.000001316 -0.000000258 3 9 0.000001086 0.000002995 0.000000936 4 8 0.000000516 0.000000843 0.000000273 5 7 -0.000002176 0.000000691 0.000001028 6 7 -0.000002118 0.000001360 0.000001003 7 7 -0.000002846 0.000002162 0.000001908 8 7 0.000000583 -0.000000890 -0.000000462 9 7 0.000001242 0.000001259 0.000000109 10 6 -0.000002659 0.000002488 0.000001686 11 6 -0.000002591 0.000001167 0.000001400 12 6 -0.000001269 -0.000000271 0.000000258 13 6 -0.000000221 0.000000034 0.000000078 14 6 0.000000629 -0.000000976 -0.000000620 15 6 0.000001889 -0.000000895 -0.000000856 16 6 0.000000374 -0.000001731 -0.000000707 17 6 0.000000122 -0.000002767 -0.000001234 18 6 0.000000553 -0.000001535 -0.000000978 19 6 0.000001215 0.000000676 0.000000075 20 6 0.000000590 -0.000000965 -0.000000456 21 6 0.000000172 -0.000001551 -0.000000757 22 6 0.000000362 -0.000000911 -0.000000516 23 6 0.000000894 0.000000206 -0.000000242 24 6 0.000001319 0.000000707 -0.000000175 25 6 0.000001294 0.000000129 -0.000000271 26 6 -0.000000018 0.000000456 0.000000153 27 6 0.000000585 0.000001505 0.000000466 28 6 0.000000561 0.000001934 0.000000677 29 6 0.000000103 0.000001271 0.000000474 30 6 -0.000000391 0.000000126 0.000000193 31 6 -0.000000501 -0.000000218 0.000000019 32 1 -0.000002880 0.000002989 0.000002086 33 1 -0.000002668 0.000000896 0.000001074 34 1 0.000000533 0.000000572 0.000000076 35 1 0.000000110 -0.000001786 -0.000000794 36 1 0.000000038 -0.000003398 -0.000001399 37 1 -0.000000300 -0.000002325 -0.000000904 38 1 0.000000027 -0.000001363 -0.000000556 39 1 0.000001862 0.000001575 0.000000149 40 1 0.000001529 0.000000560 -0.000000198 41 1 0.000000898 0.000002091 0.000000629 42 1 0.000000172 0.000001584 0.000000627 43 1 -0.000000801 -0.000000433 0.000000068 44 1 -0.000001964 -0.000000922 0.000000101 45 1 -0.000001555 -0.000000564 0.000000207 46 1 0.000002321 -0.000000182 -0.000000764 47 1 0.000002344 -0.000001661 -0.000001383 48 1 0.000002023 -0.000000600 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 Search for a local minimum. Step number 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= -1.82D-11 DEPred=-3.44D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 1.19D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00256 0.00299 0.00359 0.00711 Eigenvalues --- 0.00866 0.00988 0.01257 0.01313 0.01643 Eigenvalues --- 0.01762 0.01808 0.01883 0.02091 0.02101 Eigenvalues --- 0.02151 0.02158 0.02193 0.02194 0.02200 Eigenvalues --- 0.02210 0.02215 0.02223 0.02224 0.02234 Eigenvalues --- 0.02245 0.02263 0.02267 0.02284 0.02378 Eigenvalues --- 0.02454 0.02490 0.02758 0.03534 0.04320 Eigenvalues --- 0.04547 0.04807 0.05114 0.05310 0.05516 Eigenvalues --- 0.05571 0.05664 0.05952 0.06720 0.06970 Eigenvalues --- 0.07654 0.08459 0.08673 0.09426 0.12713 Eigenvalues --- 0.15322 0.15534 0.15782 0.15971 0.15979 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16018 0.16041 0.16260 0.17099 0.17693 Eigenvalues --- 0.18927 0.19665 0.20618 0.21931 0.22017 Eigenvalues --- 0.22599 0.22914 0.23198 0.23549 0.23980 Eigenvalues --- 0.24461 0.24641 0.24852 0.24860 0.24997 Eigenvalues --- 0.25054 0.25226 0.25647 0.25937 0.26306 Eigenvalues --- 0.28030 0.29324 0.30024 0.30612 0.31259 Eigenvalues --- 0.33214 0.33869 0.34416 0.34587 0.34632 Eigenvalues --- 0.34693 0.34939 0.34976 0.35403 0.35471 Eigenvalues --- 0.35499 0.35523 0.35539 0.35577 0.35639 Eigenvalues --- 0.35740 0.35807 0.36104 0.36398 0.37115 Eigenvalues --- 0.38719 0.39277 0.40077 0.42128 0.42544 Eigenvalues --- 0.43009 0.43765 0.45808 0.45986 0.46521 Eigenvalues --- 0.46890 0.46972 0.47358 0.47510 0.47726 Eigenvalues --- 0.48063 0.49831 0.49991 0.51577 0.52459 Eigenvalues --- 0.52857 0.53880 0.54161 0.56099 0.60171 Eigenvalues --- 0.65175 0.68353 1.30038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.65662436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71130 0.28870 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 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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=-1.087258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946521 6.664026 2 9 0 -2.012786 10.802626 2.890060 3 9 0 2.348992 9.531857 -0.058552 4 8 0 1.107085 8.410646 4.440560 5 7 0 1.134650 11.169487 5.058019 6 7 0 2.181896 10.899881 5.862989 7 7 0 2.704169 12.552643 4.414232 8 7 0 -0.482827 7.355914 6.490466 9 7 0 3.712396 4.226327 12.040521 10 6 0 3.095860 11.753452 5.441929 11 6 0 1.464729 12.150891 4.199212 12 6 0 -0.086667 10.392504 5.137515 13 6 0 -0.045095 9.172605 4.181972 14 6 0 -1.330093 8.307375 4.365557 15 6 0 -1.303025 7.078772 3.446445 16 6 0 -1.462949 7.860290 5.798198 17 6 0 -2.194775 7.255456 8.035237 18 6 0 -0.875929 7.013142 7.769422 19 6 0 2.938012 4.699492 11.321370 20 6 0 0.107563 6.424893 8.696866 21 6 0 -0.142890 6.373010 10.074338 22 6 0 0.779665 5.805103 10.938674 23 6 0 1.975808 5.286772 10.428238 24 6 0 2.242421 5.340813 9.055907 25 6 0 1.310257 5.907805 8.199579 26 6 0 0.060306 9.664762 2.743496 27 6 0 1.174493 9.354239 1.964879 28 6 0 1.264608 9.844104 0.671038 29 6 0 0.284939 10.642502 0.103247 30 6 0 -0.831516 10.958372 0.871053 31 6 0 -0.921440 10.467663 2.162811 32 1 0 4.075730 11.805753 5.894777 33 1 0 0.778470 12.534906 3.456744 34 1 0 0.975853 7.977035 5.303247 35 1 0 -2.195565 8.927413 4.118246 36 1 0 -2.751328 7.050710 8.937701 37 1 0 -1.056941 6.793882 10.479187 38 1 0 0.584553 5.768057 12.004344 39 1 0 3.171466 4.937936 8.668708 40 1 0 1.505910 5.947214 7.134307 41 1 0 1.965225 8.737804 2.372439 42 1 0 0.398075 11.004585 -0.911452 43 1 0 -1.631136 11.579044 0.484330 44 1 0 -0.934607 11.038097 4.903022 45 1 0 -0.171761 10.052256 6.171080 46 1 0 -0.414823 6.478781 3.655072 47 1 0 -2.190648 6.464203 3.610632 48 1 0 -1.282573 7.385415 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827347 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455131 3.839400 5.507790 2.827228 0.000000 6 N 5.986246 5.142288 6.079808 3.061832 1.348105 7 N 7.641730 5.256931 5.408983 4.439314 2.188829 8 N 2.555538 5.213782 7.459461 2.800427 4.383090 9 N 9.343929 12.639477 13.281382 9.058454 10.178781 10 C 7.259300 5.789160 5.979013 4.016506 2.082005 11 C 6.584667 3.952823 5.076398 3.765049 1.345234 12 C 4.072717 2.988175 5.802781 2.416310 1.449703 13 C 4.022277 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840072 15 C 3.723132 3.831502 5.624932 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958234 4.271554 17 C 1.717015 6.252070 9.557052 5.015820 5.938732 18 C 2.539577 6.281784 8.832962 4.119063 5.354376 19 C 8.188857 11.525869 12.377453 8.029353 9.183818 20 C 3.984578 7.574921 9.556913 4.801916 6.066901 21 C 4.696791 8.644759 10.902442 6.119955 7.057036 22 C 6.071796 9.876903 11.717102 7.008676 7.967731 23 C 6.755482 10.156656 11.319575 6.809226 8.009565 24 C 6.293523 9.271238 10.032426 5.658117 7.154279 25 C 4.977550 7.949394 9.077965 4.520587 6.130704 26 C 5.240609 2.369373 3.620390 2.355542 2.962335 27 C 6.417434 3.621123 2.346331 2.650266 3.586673 28 C 7.575644 4.072362 1.343759 4.035953 4.584662 29 C 7.801409 3.615453 2.349474 4.946654 5.054650 30 C 6.868296 2.344365 3.607595 4.794837 4.630449 31 C 5.548471 1.353561 4.062747 3.678909 3.619708 32 H 8.064165 6.863281 6.602603 4.738603 3.123292 33 H 6.733453 3.333622 4.882843 4.252694 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205792 35 H 2.834127 2.249061 6.201935 3.358337 4.123155 36 H 2.452944 7.155158 10.634939 6.079561 6.864189 37 H 4.417866 8.635886 11.407928 6.615281 7.303291 38 H 6.771312 10.731413 12.759032 8.029143 8.816433 39 H 7.120634 9.729534 9.896749 5.847958 7.484511 40 H 4.918393 7.346420 8.080698 3.672033 5.632134 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833868 4.506055 2.588908 5.989595 6.017002 43 H 7.290955 2.556563 4.508561 5.760934 5.360591 44 H 4.095585 2.295634 6.137426 3.359446 2.079210 45 H 3.531115 3.836343 6.740425 2.706480 2.047882 46 H 4.207358 4.672726 5.545354 2.581724 5.135353 47 H 3.480975 4.401451 6.594069 3.918221 5.940726 48 H 4.619060 3.528795 4.881748 3.306433 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478189 6.440007 0.000000 9 N 9.221749 11.335976 7.628717 0.000000 10 C 1.319547 1.359518 5.765828 10.028916 0.000000 11 C 2.201706 1.320549 5.659914 11.372636 2.088753 12 C 2.435184 3.602513 3.347880 10.005305 3.474669 13 C 3.281584 4.363148 2.970037 10.017046 4.256039 14 C 4.614917 5.856615 2.477574 10.049215 5.711663 15 C 5.708347 6.852552 3.164742 10.351282 6.721962 16 C 4.746389 6.426384 1.301641 8.885746 6.005529 17 C 6.095551 8.072888 2.308068 7.753232 7.412694 18 C 5.300144 7.400032 1.381214 6.860128 6.607789 19 C 8.295207 10.461130 6.488171 1.157900 9.184286 20 C 5.688518 7.914079 2.466488 5.385958 6.922288 21 C 6.605502 8.850447 3.731728 4.830875 7.803709 22 C 7.327045 9.581303 4.877034 3.508207 8.423884 23 C 7.238160 9.460004 5.082547 2.596101 8.242315 24 C 6.411055 8.588880 4.250776 3.508679 7.410205 25 C 5.580343 7.773398 2.869361 4.832234 6.705565 26 C 3.969622 4.256903 4.434586 11.373171 4.567139 27 C 4.312671 4.309179 5.217370 11.586847 4.640878 28 C 5.377029 4.839423 6.565848 12.915737 5.455318 29 C 6.069540 5.299613 7.224104 13.979030 6.134901 30 C 5.831252 5.253273 6.684092 13.810307 6.078597 31 C 4.848590 4.749850 5.348267 12.569641 5.342711 32 H 2.099577 2.151986 6.398152 9.764726 1.080719 33 H 3.230004 2.150677 6.133212 12.301286 3.149908 34 H 3.211056 4.971279 1.980663 8.182136 4.333012 35 H 5.108515 6.102237 3.321221 10.943796 6.143111 36 H 6.971849 8.971928 3.350852 7.706125 8.278032 37 H 6.975570 9.170221 4.068831 5.637081 8.198601 38 H 8.161088 10.398711 5.836390 3.487354 9.230217 39 H 6.663039 8.735141 4.893384 3.488284 7.541159 40 H 5.157724 7.243364 2.520722 5.648095 6.253358 41 H 4.111625 4.389528 4.986053 10.811006 4.449072 42 H 7.006143 6.006452 8.299228 14.989434 6.942931 43 H 6.628005 5.931854 7.431494 14.702427 6.852204 44 H 3.263928 3.971581 4.035164 10.905904 4.128779 45 H 2.520533 4.196358 2.732953 9.136655 3.755406 46 H 5.582471 6.869952 2.968745 9.613701 6.583306 47 H 6.623253 7.853286 3.464858 10.531716 7.699153 48 H 6.029782 6.830699 4.169713 11.309399 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956817 2.518862 1.506650 2.483362 17 C 7.216117 4.762561 4.810845 3.914174 4.677975 18 C 6.679936 4.355452 4.268883 3.669823 4.344519 19 C 10.412447 8.933037 8.937487 8.922829 9.255367 20 C 7.406608 5.333727 5.287485 4.936682 5.475787 21 C 8.395561 6.366452 6.524360 6.143402 6.765573 22 C 9.282170 7.446357 7.594295 7.342909 7.879932 23 C 9.283216 7.636364 7.628865 7.537183 7.918803 24 C 8.400563 6.804266 6.608374 6.600207 6.859792 25 C 7.416395 5.607152 5.351360 5.237280 5.549115 26 C 3.205051 2.506499 1.523988 2.531164 3.006684 27 C 3.591343 3.568493 2.536906 3.623829 3.675716 28 C 4.220110 4.698522 3.806954 4.769014 4.684302 29 C 4.521512 5.054151 4.348047 5.121370 5.137973 30 C 4.215624 4.367803 3.843124 4.414513 4.680412 31 C 3.560055 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181542 6.618164 7.567673 33 H 1.081516 2.857155 3.536847 4.810821 5.839702 34 H 4.344993 2.644032 1.931057 2.511130 3.073739 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138812 5.719216 5.868824 4.950113 5.679108 37 H 8.631016 6.513445 6.807134 6.304105 7.042810 38 H 10.121036 8.305985 8.554350 8.274362 8.861070 39 H 8.655406 7.268911 6.957692 7.080555 7.202518 40 H 6.863096 5.126801 4.639509 4.612944 4.771882 41 H 3.903429 3.820201 2.739498 3.875166 3.819336 42 H 5.345153 6.099149 5.430978 6.173195 6.107128 43 H 4.869470 5.044342 4.688180 5.085113 5.397614 44 H 2.736873 1.091228 2.188882 2.811071 4.234808 45 H 3.312194 1.091452 2.178620 2.765187 4.188675 46 H 6.000137 4.197923 2.769659 2.164779 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722257 1.400410 26 C 3.861040 6.236398 5.759128 10.320612 6.778023 27 C 4.886954 7.253007 6.586175 10.598142 7.418832 28 C 6.137008 8.538142 7.936203 11.945581 8.800210 29 C 6.574821 8.974270 8.560964 12.969366 9.574444 30 C 5.854364 8.178973 7.946969 12.751159 9.092725 31 C 4.506402 6.813592 6.585581 11.491143 7.752207 32 H 6.800954 8.037786 7.141592 9.013393 7.249255 33 H 5.688445 7.594430 7.199035 11.309716 8.077205 34 H 2.491257 4.247038 3.231131 7.128125 3.831413 35 H 2.120782 4.258903 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724640 4.588616 2.160761 38 H 6.861921 5.068613 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027188 2.685653 4.597742 2.150615 41 H 4.925264 7.181242 6.338300 9.865985 6.985617 42 H 7.639987 10.041020 9.639102 13.994550 10.647899 43 H 6.488036 8.719363 8.630780 13.625227 9.850589 44 H 3.343492 5.070223 4.941655 9.816836 6.063086 45 H 2.571172 3.922978 3.505248 8.052842 4.428925 46 H 2.756832 4.791378 4.174451 8.554502 5.069071 47 H 2.695189 4.494800 4.396061 9.427240 5.581496 48 H 3.437663 5.711774 5.399369 10.229818 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038542 9.087100 9.049376 7.956424 6.741360 27 C 8.739940 9.658223 9.424163 8.217709 7.125154 28 C 10.121838 11.044142 10.792499 9.567747 8.495615 29 C 10.855148 11.876517 11.753651 10.587245 9.434999 30 C 10.305348 11.424057 11.462456 10.392203 9.154381 31 C 8.942291 10.082113 10.176097 9.154746 7.887670 32 H 8.048613 8.503689 8.213346 7.426251 6.909829 33 H 9.089027 10.063276 10.127724 9.233025 8.166746 34 H 5.156335 6.042667 5.873922 4.757764 3.575231 35 H 6.798050 8.069638 8.394678 7.545854 6.169772 36 H 2.924922 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328004 9.131630 8.763882 7.502341 6.511024 42 H 11.934476 12.946263 12.797312 11.611553 10.479510 43 H 11.012989 12.183746 12.307885 11.286802 10.016976 44 H 7.009447 8.170192 8.489774 7.732981 6.498198 45 H 5.364057 6.455499 6.741312 6.028947 4.846406 46 H 6.425894 7.411579 7.280919 6.125760 4.894329 47 H 6.780938 7.934568 8.076227 7.110916 5.798650 48 H 7.825970 8.926851 8.916372 7.805771 6.523898 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465455 6.248034 7.018909 7.073678 33 H 3.043388 3.535412 3.903448 3.882101 3.429769 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021998 4.969544 5.021418 4.065672 36 H 7.287437 8.326979 9.605651 10.008370 9.166587 37 H 8.326530 9.166688 10.530586 11.147764 10.474256 38 H 10.060937 10.677059 12.063187 12.864140 12.365063 39 H 8.193310 8.272421 9.574409 10.688368 10.633575 40 H 5.932044 6.200052 7.551015 8.542383 8.354856 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347715 3.694718 4.801079 5.517400 5.290665 47 H 4.007779 4.731277 5.657185 5.990697 5.435999 48 H 2.667944 3.178250 3.939115 4.281688 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961676 4.921658 0.000000 35 H 2.796335 7.125311 4.721915 3.516438 0.000000 36 H 7.805331 8.858812 8.519200 5.287648 5.201734 37 H 9.092697 8.513517 9.254339 5.685284 6.805144 38 H 11.009545 9.271941 10.903637 7.066640 8.938743 39 H 9.468708 7.461855 9.518662 5.038171 8.088736 40 H 7.144386 6.516355 7.579665 2.784585 5.628421 41 H 3.371822 5.125759 4.123359 3.185476 4.516189 42 H 3.388289 7.777646 4.644106 6.937029 6.028223 43 H 2.134511 7.867189 3.943998 6.556891 4.533770 44 H 2.798987 5.164916 2.695699 3.630445 2.580867 45 H 4.098878 4.603507 3.799225 2.525212 3.094380 46 H 4.288902 7.318332 6.175754 2.625877 3.062902 47 H 4.442382 8.544996 6.759643 3.896194 2.514974 48 H 3.112252 7.776654 5.646726 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867451 10.173458 7.452316 5.538389 42 H 11.070578 12.230852 13.938213 11.673705 9.567577 43 H 9.655057 11.096154 13.091508 11.582458 9.261790 44 H 5.956372 7.008704 8.972733 8.261487 6.070571 45 H 4.828834 5.473603 7.276905 6.600877 4.538035 46 H 5.804527 6.861498 8.438852 6.353913 4.009595 47 H 5.388508 6.969292 8.867962 7.527674 5.133040 48 H 6.710693 8.105676 9.918599 8.071367 5.681027 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505843 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523203 6.480498 6.127456 4.755514 4.377112 47 H 4.896290 6.911280 6.020666 4.916138 4.848291 48 H 3.518212 5.184327 4.622900 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991806336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000026 0.000004 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2433 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000021 -0.000003063 -0.000001276 2 9 -0.000001019 -0.000001315 -0.000000240 3 9 0.000001073 0.000003003 0.000000951 4 8 0.000000413 0.000000828 0.000000265 5 7 -0.000002106 0.000000734 0.000000891 6 7 -0.000002055 0.000001399 0.000001274 7 7 -0.000002989 0.000002132 0.000001732 8 7 0.000000591 -0.000000899 -0.000000604 9 7 0.000001272 0.000001225 0.000000133 10 6 -0.000002696 0.000002338 0.000001746 11 6 -0.000002611 0.000001339 0.000001305 12 6 -0.000001388 -0.000000264 0.000000293 13 6 -0.000000104 -0.000000036 0.000000085 14 6 0.000000608 -0.000001101 -0.000000658 15 6 0.000001890 -0.000000852 -0.000000917 16 6 0.000000546 -0.000001557 -0.000000719 17 6 0.000000107 -0.000002719 -0.000001134 18 6 0.000000460 -0.000001543 -0.000000854 19 6 0.000001074 0.000000773 -0.000000048 20 6 0.000000598 -0.000000980 -0.000000590 21 6 0.000000165 -0.000001513 -0.000000657 22 6 0.000000338 -0.000000965 -0.000000500 23 6 0.000001017 0.000000133 -0.000000156 24 6 0.000001378 0.000000745 -0.000000095 25 6 0.000001236 0.000000144 -0.000000326 26 6 0.000000009 0.000000422 0.000000159 27 6 0.000000522 0.000001530 0.000000510 28 6 0.000000569 0.000001941 0.000000609 29 6 0.000000117 0.000001247 0.000000496 30 6 -0.000000403 0.000000141 0.000000181 31 6 -0.000000424 -0.000000273 -0.000000002 32 1 -0.000002876 0.000002987 0.000002098 33 1 -0.000002615 0.000000856 0.000001121 34 1 0.000000503 0.000000604 0.000000045 35 1 0.000000125 -0.000001779 -0.000000800 36 1 0.000000006 -0.000003413 -0.000001436 37 1 -0.000000322 -0.000002384 -0.000000899 38 1 -0.000000005 -0.000001384 -0.000000577 39 1 0.000001877 0.000001595 0.000000124 40 1 0.000001561 0.000000584 -0.000000203 41 1 0.000000889 0.000002101 0.000000622 42 1 0.000000168 0.000001585 0.000000625 43 1 -0.000000810 -0.000000428 0.000000059 44 1 -0.000001898 -0.000000914 0.000000146 45 1 -0.000001539 -0.000000577 0.000000201 46 1 0.000002338 -0.000000180 -0.000000751 47 1 0.000002367 -0.000001639 -0.000001376 48 1 0.000002022 -0.000000608 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000035 Search for a local minimum. Step number 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 26 DE= 7.55D-11 DEPred=-1.09D-11 R=-6.94D+00 Trust test=-6.94D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00222 0.00285 0.00354 0.00708 Eigenvalues --- 0.00872 0.00989 0.01252 0.01361 0.01636 Eigenvalues --- 0.01749 0.01805 0.01882 0.02091 0.02100 Eigenvalues --- 0.02151 0.02158 0.02191 0.02193 0.02203 Eigenvalues --- 0.02210 0.02214 0.02221 0.02225 0.02234 Eigenvalues --- 0.02246 0.02265 0.02270 0.02283 0.02375 Eigenvalues --- 0.02442 0.02488 0.02755 0.03523 0.04362 Eigenvalues --- 0.04557 0.04845 0.05144 0.05331 0.05540 Eigenvalues --- 0.05579 0.05665 0.05958 0.06716 0.06964 Eigenvalues --- 0.07641 0.08479 0.08694 0.09453 0.12722 Eigenvalues --- 0.15397 0.15573 0.15781 0.15970 0.15979 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16019 0.16046 0.16222 0.17053 0.17713 Eigenvalues --- 0.18905 0.19754 0.21014 0.21986 0.22034 Eigenvalues --- 0.22557 0.22919 0.23246 0.23554 0.23966 Eigenvalues --- 0.24523 0.24642 0.24816 0.24882 0.24998 Eigenvalues --- 0.25056 0.25237 0.25687 0.25955 0.26484 Eigenvalues --- 0.27963 0.29319 0.30055 0.30614 0.31298 Eigenvalues --- 0.33194 0.33841 0.34454 0.34588 0.34632 Eigenvalues --- 0.34702 0.34912 0.34948 0.35403 0.35476 Eigenvalues --- 0.35500 0.35524 0.35542 0.35584 0.35648 Eigenvalues --- 0.35739 0.35801 0.36110 0.36373 0.37262 Eigenvalues --- 0.38868 0.39281 0.40047 0.42138 0.42544 Eigenvalues --- 0.43056 0.43824 0.45805 0.46049 0.46526 Eigenvalues --- 0.46846 0.46978 0.47327 0.47521 0.47711 Eigenvalues --- 0.48064 0.49915 0.49940 0.51547 0.52548 Eigenvalues --- 0.53011 0.53831 0.54140 0.56112 0.60220 Eigenvalues --- 0.65166 0.68338 1.30029 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.70760283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52244435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 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-3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.526636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963135 7.946476 6.664012 2 9 0 -2.012780 10.802646 2.890072 3 9 0 2.348971 9.531840 -0.058564 4 8 0 1.107074 8.410630 4.440551 5 7 0 1.134674 11.169466 5.058019 6 7 0 2.181915 10.899848 5.862992 7 7 0 2.704212 12.552600 4.414232 8 7 0 -0.482831 7.355929 6.490470 9 7 0 3.712416 4.226390 12.040536 10 6 0 3.095891 11.753405 5.441931 11 6 0 1.464767 12.150865 4.199212 12 6 0 -0.086654 10.392500 5.137517 13 6 0 -0.045100 9.172602 4.181971 14 6 0 -1.330105 8.307385 4.365560 15 6 0 -1.303056 7.078789 3.446439 16 6 0 -1.462957 7.860290 5.798198 17 6 0 -2.194792 7.255412 8.035223 18 6 0 -0.875937 7.013132 7.769419 19 6 0 2.938028 4.699542 11.321381 20 6 0 0.107560 6.424898 8.696866 21 6 0 -0.142921 6.372960 10.074330 22 6 0 0.779639 5.805068 10.938670 23 6 0 1.975818 5.286805 10.428245 24 6 0 2.242459 5.340901 9.055922 25 6 0 1.310288 5.907878 8.199590 26 6 0 0.060300 9.664761 2.743496 27 6 0 1.174480 9.354229 1.964872 28 6 0 1.264594 9.844097 0.671032 29 6 0 0.284930 10.642506 0.103248 30 6 0 -0.831517 10.958386 0.871060 31 6 0 -0.921440 10.467674 2.162817 32 1 0 4.075762 11.805693 5.894780 33 1 0 0.778514 12.534886 3.456742 34 1 0 0.975845 7.977028 5.303242 35 1 0 -2.195572 8.927434 4.118258 36 1 0 -2.751350 7.050645 8.937679 37 1 0 -1.057000 6.793777 10.479173 38 1 0 0.584504 5.767979 12.004334 39 1 0 3.171531 4.938079 8.668731 40 1 0 1.505965 5.947328 7.134324 41 1 0 1.965207 8.737785 2.372427 42 1 0 0.398066 11.004591 -0.911451 43 1 0 -1.631133 11.579068 0.484343 44 1 0 -0.934586 11.038104 4.903027 45 1 0 -0.171750 10.052251 6.171081 46 1 0 -0.414858 6.478787 3.655054 47 1 0 -2.190683 6.464227 3.610629 48 1 0 -1.282611 7.385438 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827371 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661097 4.226016 4.800152 0.000000 5 N 5.455174 3.839404 5.507791 2.827226 0.000000 6 N 5.986283 5.142292 6.079818 3.061834 1.348105 7 N 7.641774 5.256939 5.408982 4.439308 2.188829 8 N 2.555538 5.213777 7.459459 2.800421 4.383070 9 N 9.343930 12.639462 13.281378 9.058446 10.178732 10 C 7.259338 5.789166 5.979021 4.016504 2.082005 11 C 6.584713 3.952831 5.076393 3.765042 1.345234 12 C 4.072759 2.988174 5.802780 2.416311 1.449703 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882836 2.440517 3.840071 15 C 3.723107 3.831497 5.624928 2.927591 5.027262 16 C 1.734242 4.173363 7.185161 2.958233 4.271557 17 C 1.717015 6.252085 9.557055 5.015826 5.938763 18 C 2.539577 6.281787 8.832963 4.119065 5.354377 19 C 8.188858 11.525856 12.377449 8.029346 9.183774 20 C 3.984579 7.574918 9.556912 4.801914 6.066885 21 C 4.696789 8.644770 10.902459 6.119972 7.057060 22 C 6.071795 9.876909 11.717115 7.008689 7.967739 23 C 6.755483 10.156646 11.319572 6.809220 8.009528 24 C 6.293525 9.271214 10.032406 5.658090 7.154200 25 C 4.977552 7.949372 9.077944 4.520557 6.130629 26 C 5.240622 2.369372 3.620390 2.355542 2.962336 27 C 6.417441 3.621123 2.346331 2.650266 3.586674 28 C 7.575650 4.072362 1.343759 4.035953 4.584664 29 C 7.801419 3.615453 2.349474 4.946654 5.054652 30 C 6.868311 2.344365 3.607595 4.794837 4.630453 31 C 5.548488 1.353561 4.062747 3.678909 3.619712 32 H 8.064202 6.863287 6.602615 4.738601 3.123291 33 H 6.733501 3.333631 4.882827 4.252684 2.134318 34 H 4.167516 4.768583 5.749077 0.974407 3.205779 35 H 2.834130 2.249061 6.201937 3.358337 4.123154 36 H 2.452943 7.155177 10.634942 6.079569 6.864228 37 H 4.417863 8.635913 11.407959 6.615314 7.303355 38 H 6.771310 10.731427 12.759056 8.029166 8.816464 39 H 7.120637 9.729497 9.896713 5.847914 7.484397 40 H 4.918398 7.346383 8.080657 3.671973 5.632017 41 H 6.582738 4.511761 2.586023 2.262865 3.716889 42 H 8.833877 4.506055 2.588908 5.989595 6.017005 43 H 7.290972 2.556564 4.508561 5.760934 5.360595 44 H 4.095638 2.295633 6.137423 3.359446 2.079210 45 H 3.531162 3.836340 6.740426 2.706483 2.047882 46 H 4.207334 4.672719 5.545344 2.581724 5.135351 47 H 3.480932 4.401447 6.594065 3.918221 5.940725 48 H 4.619036 3.528786 4.881747 3.306437 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478165 6.439984 0.000000 9 N 9.221688 11.335906 7.628718 0.000000 10 C 1.319547 1.359518 5.765803 10.028841 0.000000 11 C 2.201706 1.320549 5.659895 11.372580 2.088753 12 C 2.435184 3.602514 3.347866 10.005275 3.474669 13 C 3.281586 4.363146 2.970030 10.017035 4.256039 14 C 4.614916 5.856614 2.477576 10.049219 5.711661 15 C 5.708349 6.852549 3.164759 10.351311 6.721962 16 C 4.746388 6.426386 1.301641 8.885747 6.005528 17 C 6.095577 8.072918 2.308068 7.753233 7.412721 18 C 5.300140 7.400030 1.381214 6.860128 6.607784 19 C 8.295150 10.461066 6.488172 1.157900 9.184217 20 C 5.688494 7.914056 2.466488 5.385959 6.922262 21 C 6.605524 8.850471 3.731732 4.830875 7.803731 22 C 7.327051 9.581308 4.877037 3.508206 8.423888 23 C 7.238111 9.459951 5.082548 2.596101 8.242257 24 C 6.410956 8.588777 4.250774 3.508679 7.410093 25 C 5.580249 7.773306 2.869358 4.832234 6.705464 26 C 3.969628 4.256905 4.434582 11.373161 4.567143 27 C 4.312679 4.309178 5.217367 11.586840 4.640884 28 C 5.377038 4.839425 6.565846 12.915730 5.455327 29 C 6.069549 5.299619 7.224102 13.979021 6.134911 30 C 5.831259 5.253281 6.684089 13.810296 6.078606 31 C 4.848595 4.749856 5.348263 12.569629 5.342718 32 H 2.099577 2.151986 6.398126 9.764638 1.080719 33 H 3.230004 2.150677 6.133196 12.301236 3.149908 34 H 3.211044 4.971262 1.980658 8.182129 4.332996 35 H 5.108513 6.102238 3.321219 10.943793 6.143110 36 H 6.971884 8.971970 3.350852 7.706128 8.278070 37 H 6.975637 9.170293 4.068837 5.637080 8.198672 38 H 8.161120 10.398745 5.836393 3.487354 9.230251 39 H 6.662897 8.734992 4.893381 3.488284 7.540997 40 H 5.157581 7.243225 2.520716 5.648094 6.253207 41 H 4.111633 4.389522 4.986050 10.811001 4.449075 42 H 7.006152 6.006458 8.299225 14.989426 6.942942 43 H 6.628012 5.931864 7.431491 14.702414 6.852213 44 H 3.263927 3.971582 4.035155 10.905875 4.128779 45 H 2.520531 4.196358 2.732935 9.136624 3.755405 46 H 5.582472 6.869945 2.968768 9.613740 6.583304 47 H 6.623253 7.853283 3.464877 10.531753 7.699152 48 H 6.029786 6.830697 4.169727 11.309429 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826960 3.914085 2.550983 1.534589 0.000000 16 C 5.434828 2.956823 2.518864 1.506650 2.483361 17 C 7.216149 4.762590 4.810857 3.914174 4.677962 18 C 6.679938 4.355457 4.268886 3.669825 4.344525 19 C 10.412397 8.933009 8.937477 8.922832 9.255394 20 C 7.406592 5.333719 5.287482 4.936684 5.475801 21 C 8.395586 6.366475 6.524375 6.143408 6.765578 22 C 9.282178 7.446367 7.594305 7.342914 7.879944 23 C 9.283174 7.636342 7.628857 7.537186 7.918827 24 C 8.400478 6.804213 6.608347 6.600207 6.859827 25 C 7.416318 5.607100 5.351333 5.237279 5.549148 26 C 3.205050 2.506499 1.523988 2.531164 3.006680 27 C 3.591338 3.568493 2.536906 3.623829 3.675712 28 C 4.220107 4.698522 3.806954 4.769013 4.684298 29 C 4.521513 5.054150 4.348047 5.121370 5.137967 30 C 4.215628 4.367803 3.843124 4.414513 4.680406 31 C 3.560058 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181543 6.618162 7.567673 33 H 1.081516 2.857156 3.536842 4.810821 5.839696 34 H 4.344979 2.644026 1.931055 2.511133 3.073750 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138855 5.719252 5.868838 4.950112 5.679090 37 H 8.631083 6.513499 6.807166 6.304114 7.042806 38 H 10.121068 8.306012 8.554369 8.274369 8.861076 39 H 8.655283 7.268835 6.957651 7.080553 7.202562 40 H 6.862976 5.126717 4.639459 4.612940 4.771928 41 H 3.903421 3.820202 2.739498 3.875166 3.819334 42 H 5.345154 6.099149 5.430978 6.173195 6.107122 43 H 4.869476 5.044342 4.688180 5.085113 5.397607 44 H 2.736875 1.091228 2.188883 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765186 4.188676 46 H 6.000130 4.197924 2.769657 2.164778 1.091979 47 H 6.785764 4.710590 3.502179 2.169734 1.092029 48 H 5.787985 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715926 3.024377 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765081 2.455090 2.421107 25 C 4.155657 3.758783 2.487210 3.722257 1.400410 26 C 3.861041 6.236407 5.759130 10.320603 6.778021 27 C 4.886954 7.253012 6.586176 10.598136 7.418831 28 C 6.137007 8.538147 7.936204 11.945576 8.800208 29 C 6.574822 8.974277 8.560966 12.969359 9.574442 30 C 5.854366 8.178983 7.946971 12.751149 9.092723 31 C 4.506405 6.813604 6.585583 11.491133 7.752204 32 H 6.800951 8.037810 7.141585 9.013313 7.249225 33 H 5.688450 7.594464 7.199039 11.309672 8.077193 34 H 2.491258 4.247044 3.231132 7.128118 3.831411 35 H 2.120782 4.258904 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818067 2.735063 2.724641 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776129 4.027196 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338300 9.865981 6.985616 42 H 7.639988 10.041027 9.639104 13.994543 10.647898 43 H 6.488039 8.719375 8.630783 13.625216 9.850587 44 H 3.343503 5.070259 4.941664 9.816811 6.063082 45 H 2.571177 3.923013 3.505254 8.052814 4.428916 46 H 2.756833 4.791366 4.174460 8.554539 5.069092 47 H 2.695187 4.494777 4.396064 9.427273 5.581512 48 H 3.437663 5.711763 5.399375 10.229847 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038557 9.087110 9.049369 7.956400 6.741336 27 C 8.739956 9.658235 9.424158 8.217686 7.125131 28 C 10.121854 11.044154 10.792495 9.567725 8.495593 29 C 10.855163 11.876528 11.753645 10.587223 9.434978 30 C 10.305362 11.424066 11.462449 10.392181 9.154360 31 C 8.942305 10.082121 10.176089 9.154722 7.887647 32 H 8.048634 8.503690 8.213279 7.426126 6.909718 33 H 9.089052 10.063285 10.127688 9.232950 8.166678 34 H 5.156351 6.042678 5.873916 4.757739 3.575201 35 H 6.798051 8.069639 8.394676 7.545850 6.169768 36 H 2.924915 4.245387 5.261086 5.279709 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328020 9.131644 8.763879 7.502319 6.511000 42 H 11.934490 12.946274 12.797307 11.611532 10.479489 43 H 11.013001 12.183754 12.307877 11.286780 10.016955 44 H 7.009471 8.170204 8.489754 7.732934 6.498154 45 H 5.364081 6.455510 6.741288 6.028891 4.846350 46 H 6.425905 7.411598 7.280952 6.125805 4.894372 47 H 6.780936 7.934576 8.076257 7.110965 5.798697 48 H 7.825978 8.926864 8.916396 7.805805 6.523928 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535171 5.465463 6.248045 7.018921 7.073689 33 H 3.043381 3.535399 3.903435 3.882093 3.429768 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.022000 4.969547 5.021421 4.065674 36 H 7.287448 8.326986 9.605657 10.008378 9.166599 37 H 8.326560 9.166719 10.530616 11.147793 10.474284 38 H 10.060956 10.677081 12.063209 12.864160 12.365081 39 H 8.193271 8.272383 9.574373 10.688332 10.633539 40 H 5.932000 6.200007 7.550974 8.542344 8.354819 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916485 4.968057 4.034072 45 H 3.457215 4.471216 5.688318 6.113555 5.417250 46 H 3.347707 3.694710 4.801069 5.517389 5.290655 47 H 4.007776 4.731275 5.657181 5.990693 5.435995 48 H 2.667940 3.178249 3.939112 4.281681 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961661 4.921644 0.000000 35 H 2.796337 7.125309 4.721918 3.516439 0.000000 36 H 7.805345 8.858847 8.519244 5.287655 5.201735 37 H 9.092726 8.513589 9.254403 5.685314 6.805150 38 H 11.009562 9.271975 10.903670 7.066659 8.938745 39 H 9.468672 7.461673 9.518552 5.038131 8.088729 40 H 7.144347 6.516192 7.579559 2.784523 5.628415 41 H 3.371822 5.125766 4.123343 3.185478 4.516191 42 H 3.388289 7.777660 4.644099 6.937029 6.028226 43 H 2.134511 7.867200 3.944001 6.556891 4.533773 44 H 2.798984 5.164915 2.695702 3.630441 2.580868 45 H 4.098877 4.603505 3.799226 2.525207 3.094374 46 H 4.288894 7.318331 6.175743 2.625891 3.062902 47 H 4.442379 8.544995 6.759639 3.896204 2.514975 48 H 3.112244 7.776657 5.646718 3.726858 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294107 4.960019 4.302056 0.000000 40 H 4.753328 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867482 10.173482 7.452276 5.538341 42 H 11.070586 12.230882 13.938234 11.673669 9.567541 43 H 9.655071 11.096182 13.091524 11.582423 9.261756 44 H 5.956416 7.008759 8.972760 8.261418 6.070500 45 H 4.828876 5.473662 7.276933 6.600799 4.537947 46 H 5.804511 6.861498 8.438866 6.353969 4.009654 47 H 5.388478 6.969270 8.867960 7.527739 5.133110 48 H 6.710676 8.105675 9.918608 8.071408 5.681068 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552383 7.168954 6.066297 1.778141 0.000000 46 H 3.523196 6.480487 6.127446 4.755515 4.377116 47 H 4.896288 6.911276 6.020661 4.916140 4.848291 48 H 3.518214 5.184321 4.622890 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994324798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000004 -0.000018 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2422 620. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000107 -0.000002999 -0.000001334 2 9 -0.000001031 -0.000001305 -0.000000272 3 9 0.000001052 0.000003015 0.000000952 4 8 0.000000513 0.000000882 0.000000299 5 7 -0.000002320 0.000000831 0.000001003 6 7 -0.000002020 0.000001409 0.000001106 7 7 -0.000002992 0.000002162 0.000001850 8 7 0.000000586 -0.000000968 -0.000000490 9 7 0.000001228 0.000001220 0.000000099 10 6 -0.000002604 0.000002383 0.000001742 11 6 -0.000002594 0.000001116 0.000001293 12 6 -0.000001191 -0.000000334 0.000000226 13 6 -0.000000205 0.000000057 0.000000156 14 6 0.000000726 -0.000001009 -0.000000596 15 6 0.000001835 -0.000000949 -0.000000892 16 6 0.000000217 -0.000001656 -0.000000739 17 6 0.000000146 -0.000002707 -0.000001144 18 6 0.000000513 -0.000001554 -0.000000957 19 6 0.000001196 0.000000746 0.000000041 20 6 0.000000566 -0.000000941 -0.000000479 21 6 0.000000197 -0.000001533 -0.000000737 22 6 0.000000347 -0.000000917 -0.000000563 23 6 0.000000927 0.000000158 -0.000000164 24 6 0.000001255 0.000000770 -0.000000217 25 6 0.000001361 0.000000083 -0.000000253 26 6 0.000000064 0.000000440 0.000000075 27 6 0.000000568 0.000001494 0.000000510 28 6 0.000000567 0.000001923 0.000000625 29 6 0.000000126 0.000001274 0.000000459 30 6 -0.000000409 0.000000113 0.000000218 31 6 -0.000000485 -0.000000207 -0.000000035 32 1 -0.000002861 0.000003006 0.000002115 33 1 -0.000002614 0.000000921 0.000001123 34 1 0.000000510 0.000000587 0.000000058 35 1 0.000000115 -0.000001789 -0.000000787 36 1 0.000000032 -0.000003424 -0.000001410 37 1 -0.000000312 -0.000002325 -0.000000893 38 1 0.000000016 -0.000001359 -0.000000562 39 1 0.000001866 0.000001554 0.000000139 40 1 0.000001537 0.000000552 -0.000000215 41 1 0.000000885 0.000002119 0.000000642 42 1 0.000000176 0.000001582 0.000000630 43 1 -0.000000823 -0.000000434 0.000000068 44 1 -0.000001917 -0.000000937 0.000000122 45 1 -0.000001571 -0.000000587 0.000000206 46 1 0.000002326 -0.000000170 -0.000000771 47 1 0.000002355 -0.000001666 -0.000001385 48 1 0.000002033 -0.000000628 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001285 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 0.000000044 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 27 DE= -8.37D-11 DEPred=-1.53D-11 R= 5.48D+00 Trust test= 5.48D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00253 0.00298 0.00360 0.00702 Eigenvalues --- 0.00847 0.00986 0.01255 0.01315 0.01641 Eigenvalues --- 0.01748 0.01804 0.01882 0.02092 0.02101 Eigenvalues --- 0.02151 0.02159 0.02191 0.02194 0.02202 Eigenvalues --- 0.02209 0.02214 0.02222 0.02228 0.02234 Eigenvalues --- 0.02246 0.02265 0.02268 0.02282 0.02375 Eigenvalues --- 0.02448 0.02489 0.02753 0.03529 0.04378 Eigenvalues --- 0.04579 0.04847 0.05130 0.05306 0.05539 Eigenvalues --- 0.05568 0.05664 0.05950 0.06725 0.06970 Eigenvalues --- 0.07644 0.08486 0.08685 0.09443 0.12734 Eigenvalues --- 0.15532 0.15550 0.15732 0.15974 0.15979 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16019 0.16049 0.16205 0.17182 0.17689 Eigenvalues --- 0.18917 0.19691 0.20996 0.22017 0.22088 Eigenvalues --- 0.22666 0.22914 0.23199 0.23552 0.23996 Eigenvalues --- 0.24539 0.24649 0.24850 0.24890 0.24983 Eigenvalues --- 0.25061 0.25238 0.25597 0.25949 0.26641 Eigenvalues --- 0.27924 0.29334 0.30060 0.30616 0.31276 Eigenvalues --- 0.33188 0.33880 0.34469 0.34586 0.34633 Eigenvalues --- 0.34709 0.34940 0.34955 0.35405 0.35475 Eigenvalues --- 0.35498 0.35524 0.35542 0.35585 0.35647 Eigenvalues --- 0.35726 0.35800 0.36109 0.36368 0.37210 Eigenvalues --- 0.38934 0.39284 0.40047 0.42138 0.42550 Eigenvalues --- 0.43087 0.43849 0.45813 0.46088 0.46554 Eigenvalues --- 0.46857 0.46972 0.47371 0.47470 0.47739 Eigenvalues --- 0.48062 0.49829 0.49926 0.51449 0.52481 Eigenvalues --- 0.53079 0.53801 0.54142 0.56077 0.60230 Eigenvalues --- 0.65028 0.68392 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.50035399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49252495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93260 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12098 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 0.00001 0.00001 1.23395 D6 -0.88610 0.00000 0.00000 0.00001 0.00001 -0.88609 D7 -2.98416 -0.00000 0.00000 0.00001 0.00001 -2.98415 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 0.00000 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3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.603257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.946502 6.664018 2 9 0 -2.012783 10.802633 2.890066 3 9 0 2.348986 9.531856 -0.058556 4 8 0 1.107083 8.410639 4.440556 5 7 0 1.134657 11.169479 5.058021 6 7 0 2.181904 10.899866 5.862986 7 7 0 2.704176 12.552635 4.414237 8 7 0 -0.482828 7.355916 6.490465 9 7 0 3.712401 4.226351 12.040529 10 6 0 3.095869 11.753437 5.441928 11 6 0 1.464734 12.150888 4.199220 12 6 0 -0.086663 10.392500 5.137517 13 6 0 -0.045096 9.172602 4.181971 14 6 0 -1.330096 8.307375 4.365556 15 6 0 -1.303031 7.078775 3.446440 16 6 0 -1.462951 7.860286 5.798195 17 6 0 -2.194781 7.255438 8.035229 18 6 0 -0.875932 7.013136 7.769419 19 6 0 2.938016 4.699511 11.321376 20 6 0 0.107562 6.424894 8.696865 21 6 0 -0.142893 6.373011 10.074336 22 6 0 0.779663 5.805110 10.938675 23 6 0 1.975811 5.286784 10.428241 24 6 0 2.242425 5.340826 9.055911 25 6 0 1.310259 5.907812 8.199580 26 6 0 0.060305 9.664762 2.743496 27 6 0 1.174490 9.354238 1.964876 28 6 0 1.264604 9.844106 0.671036 29 6 0 0.284936 10.642507 0.103249 30 6 0 -0.831516 10.958379 0.871057 31 6 0 -0.921439 10.467668 2.162815 32 1 0 4.075741 11.805732 5.894773 33 1 0 0.778474 12.534909 3.456756 34 1 0 0.975852 7.977031 5.303244 35 1 0 -2.195566 8.927416 4.118247 36 1 0 -2.751335 7.050683 8.937691 37 1 0 -1.056947 6.793879 10.479183 38 1 0 0.584550 5.768063 12.004344 39 1 0 3.171473 4.937954 8.668713 40 1 0 1.505914 5.947220 7.134309 41 1 0 1.965220 8.737799 2.372434 42 1 0 0.398072 11.004592 -0.911450 43 1 0 -1.631135 11.579056 0.484338 44 1 0 -0.934601 11.038095 4.903026 45 1 0 -0.171757 10.052250 6.171082 46 1 0 -0.414831 6.478780 3.655064 47 1 0 -2.190656 6.464208 3.610626 48 1 0 -1.282579 7.385420 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827353 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455144 3.839399 5.507791 2.827228 0.000000 6 N 5.986260 5.142286 6.079805 3.061829 1.348105 7 N 7.641744 5.256930 5.408988 4.439317 2.188829 8 N 2.555538 5.213779 7.459461 2.800426 4.383083 9 N 9.343929 12.639469 13.281383 9.058451 10.178762 10 C 7.259314 5.789158 5.979012 4.016505 2.082005 11 C 6.584680 3.952822 5.076405 3.765052 1.345234 12 C 4.072730 2.988174 5.802781 2.416310 1.449703 13 C 4.022282 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840072 15 C 3.723125 3.831503 5.624930 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958234 4.271555 17 C 1.717015 6.252073 9.557053 5.015822 5.938741 18 C 2.539577 6.281783 8.832963 4.119064 5.354375 19 C 8.188857 11.525862 12.377454 8.029351 9.183801 20 C 3.984578 7.574918 9.556914 4.801916 6.066894 21 C 4.696790 8.644754 10.902444 6.119955 7.057029 22 C 6.071796 9.876897 11.717103 7.008676 7.967720 23 C 6.755482 10.156650 11.319576 6.809224 8.009550 24 C 6.293523 9.271234 10.032427 5.658114 7.154262 25 C 4.977550 7.949391 9.077966 4.520585 6.130691 26 C 5.240613 2.369373 3.620390 2.355542 2.962334 27 C 6.417436 3.621123 2.346331 2.650266 3.586674 28 C 7.575645 4.072362 1.343759 4.035953 4.584663 29 C 7.801411 3.615453 2.349474 4.946654 5.054650 30 C 6.868300 2.344365 3.607595 4.794837 4.630449 31 C 5.548475 1.353561 4.062747 3.678909 3.619708 32 H 8.064180 6.863279 6.602600 4.738601 3.123292 33 H 6.733465 3.333622 4.882853 4.252699 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205788 35 H 2.834128 2.249062 6.201934 3.358337 4.123155 36 H 2.452944 7.155163 10.634940 6.079564 6.864201 37 H 4.417865 8.635881 11.407929 6.615282 7.303287 38 H 6.771312 10.731407 12.759033 8.029143 8.816423 39 H 7.120634 9.729529 9.896750 5.847954 7.484492 40 H 4.918393 7.346418 8.080698 3.672030 5.632121 41 H 6.582735 4.511761 2.586023 2.262866 3.716891 42 H 8.833870 4.506055 2.588908 5.989595 6.017003 43 H 7.290959 2.556563 4.508561 5.760934 5.360591 44 H 4.095600 2.295633 6.137426 3.359446 2.079209 45 H 3.531130 3.836341 6.740426 2.706481 2.047882 46 H 4.207350 4.672727 5.545352 2.581724 5.135353 47 H 3.480962 4.401451 6.594066 3.918221 5.940726 48 H 4.619053 3.528796 4.881745 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478181 6.440001 0.000000 9 N 9.221727 11.335954 7.628718 0.000000 10 C 1.319547 1.359518 5.765821 10.028892 0.000000 11 C 2.201706 1.320549 5.659908 11.372617 2.088753 12 C 2.435184 3.602513 3.347874 10.005291 3.474669 13 C 3.281582 4.363149 2.970034 10.017041 4.256038 14 C 4.614916 5.856616 2.477575 10.049216 5.711662 15 C 5.708345 6.852553 3.164747 10.351292 6.721961 16 C 4.746390 6.426386 1.301641 8.885746 6.005530 17 C 6.095561 8.072897 2.308068 7.753231 7.412704 18 C 5.300143 7.400032 1.381214 6.860127 6.607788 19 C 8.295187 10.461109 6.488171 1.157900 9.184264 20 C 5.688510 7.914071 2.466488 5.385958 6.922281 21 C 6.605495 8.850440 3.731728 4.830875 7.803703 22 C 7.327034 9.581291 4.877033 3.508207 8.423873 23 C 7.238143 9.459987 5.082547 2.596101 8.242296 24 C 6.411034 8.588862 4.250777 3.508679 7.410184 25 C 5.580326 7.773385 2.869362 4.832234 6.705549 26 C 3.969619 4.256905 4.434584 11.373167 4.567137 27 C 4.312668 4.309182 5.217370 11.586846 4.640877 28 C 5.377026 4.839427 6.565848 12.915736 5.455317 29 C 6.069538 5.299616 7.224103 13.979028 6.134900 30 C 5.831250 5.253274 6.684091 13.810303 6.078595 31 C 4.848587 4.749850 5.348265 12.569636 5.342710 32 H 2.099577 2.151986 6.398145 9.764699 1.080719 33 H 3.230004 2.150677 6.133208 12.301269 3.149908 34 H 3.211049 4.971277 1.980663 8.182133 4.333007 35 H 5.108515 6.102237 3.321220 10.943794 6.143111 36 H 6.971862 8.971940 3.350852 7.706124 8.278046 37 H 6.975569 9.170218 4.068829 5.637081 8.198600 38 H 8.161079 10.398700 5.836389 3.487354 9.230207 39 H 6.663014 8.735120 4.893386 3.488283 7.541132 40 H 5.157705 7.243351 2.520725 5.648095 6.253340 41 H 4.111622 4.389532 4.986052 10.811006 4.449071 42 H 7.006140 6.006454 8.299227 14.989432 6.942930 43 H 6.628003 5.931853 7.431493 14.702421 6.852202 44 H 3.263929 3.971580 4.035159 10.905889 4.128779 45 H 2.520535 4.196358 2.732945 9.136640 3.755407 46 H 5.582468 6.869954 2.968751 9.613714 6.583305 47 H 6.623252 7.853287 3.464865 10.531731 7.699153 48 H 6.029779 6.830699 4.169717 11.309409 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956818 2.518862 1.506650 2.483362 17 C 7.216125 4.762568 4.810849 3.914174 4.677971 18 C 6.679935 4.355451 4.268883 3.669823 4.344521 19 C 10.412429 8.933024 8.937483 8.922830 9.255377 20 C 7.406601 5.333721 5.287483 4.936683 5.475792 21 C 8.395554 6.366446 6.524358 6.143402 6.765577 22 C 9.282159 7.446348 7.594292 7.342909 7.879938 23 C 9.283201 7.636353 7.628862 7.537183 7.918812 24 C 8.400548 6.804254 6.608370 6.600208 6.859802 25 C 7.416384 5.607143 5.351357 5.237282 5.549124 26 C 3.205054 2.506499 1.523988 2.531164 3.006684 27 C 3.591348 3.568493 2.536906 3.623829 3.675714 28 C 4.220116 4.698522 3.806954 4.769013 4.684301 29 C 4.521516 5.054151 4.348047 5.121370 5.137972 30 C 4.215626 4.367803 3.843124 4.414513 4.680412 31 C 3.560056 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536850 4.810824 5.839706 34 H 4.344992 2.644030 1.931056 2.511131 3.073742 35 H 4.878025 2.762762 2.165341 1.093001 2.159957 36 H 8.138823 5.719225 5.868828 4.950113 5.679103 37 H 8.631012 6.513441 6.807132 6.304103 7.042812 38 H 10.121025 8.305977 8.554347 8.274362 8.861075 39 H 8.655389 7.268898 6.957688 7.080557 7.202530 40 H 6.863085 5.126791 4.639506 4.612946 4.771893 41 H 3.903435 3.820202 2.739498 3.875165 3.819335 42 H 5.345157 6.099150 5.430978 6.173195 6.107127 43 H 4.869471 5.044342 4.688180 5.085113 5.397613 44 H 2.736871 1.091228 2.188882 2.811071 4.234808 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000140 4.197923 2.769659 2.164779 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024380 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236401 5.759128 10.320608 6.778022 27 C 4.886954 7.253009 6.586175 10.598141 7.418832 28 C 6.137007 8.538143 7.936203 11.945581 8.800210 29 C 6.574821 8.974271 8.560964 12.969364 9.574443 30 C 5.854364 8.178975 7.946968 12.751155 9.092724 31 C 4.506403 6.813595 6.585580 11.491139 7.752205 32 H 6.800955 8.037797 7.141592 9.013369 7.249247 33 H 5.688446 7.594437 7.199034 11.309700 8.077199 34 H 2.491258 4.247041 3.231132 7.128123 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735071 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027187 2.685653 4.597742 2.150615 41 H 4.925264 7.181243 6.338300 9.865985 6.985618 42 H 7.639987 10.041022 9.639102 13.994549 10.647899 43 H 6.488036 8.719365 8.630780 13.625222 9.850587 44 H 3.343494 5.070231 4.941654 9.816823 6.063080 45 H 2.571174 3.922987 3.505247 8.052828 4.428918 46 H 2.756832 4.791374 4.174453 8.554515 5.069078 47 H 2.695189 4.494795 4.396064 9.427253 5.581503 48 H 3.437663 5.711771 5.399371 10.229828 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038540 9.087098 9.049373 7.956422 6.741358 27 C 8.739940 9.658222 9.424162 8.217708 7.125154 28 C 10.121838 11.044142 10.792499 9.567747 8.495615 29 C 10.855147 11.876516 11.753650 10.587244 9.434999 30 C 10.305346 11.424054 11.462453 10.392201 9.154380 31 C 8.942288 10.082109 10.176093 9.154743 7.887668 32 H 8.048608 8.503678 8.213326 7.426227 6.909811 33 H 9.089019 10.063265 10.127710 9.233012 8.166737 34 H 5.156335 6.042666 5.873920 4.757761 3.575229 35 H 6.798048 8.069636 8.394677 7.545854 6.169773 36 H 2.924922 4.245390 5.261082 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131632 8.763883 7.502342 6.511024 42 H 11.934475 12.946261 12.797311 11.611553 10.479510 43 H 11.012985 12.183742 12.307881 11.286800 10.016974 44 H 7.009441 8.170183 8.489762 7.732970 6.498190 45 H 5.364050 6.455489 6.741299 6.028933 4.846395 46 H 6.425900 7.411588 7.280930 6.125773 4.894340 47 H 6.780944 7.934577 8.076239 7.110930 5.798662 48 H 7.825974 8.926856 8.916380 7.805781 6.523906 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535162 5.465452 6.248031 7.018906 7.073676 33 H 3.043394 3.535421 3.903458 3.882109 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065672 36 H 7.287440 8.326981 9.605653 10.008372 9.166590 37 H 8.326528 9.166688 10.530586 11.147762 10.474252 38 H 10.060934 10.677059 12.063186 12.864138 12.365059 39 H 8.193307 8.272420 9.574410 10.688368 10.633573 40 H 5.932043 6.200052 7.551016 8.542383 8.354855 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347715 3.694717 4.801077 5.517399 5.290664 47 H 4.007778 4.731276 5.657183 5.990696 5.435998 48 H 2.667943 3.178248 3.939113 4.281686 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961670 4.921659 0.000000 35 H 2.796336 7.125310 4.721916 3.516439 0.000000 36 H 7.805335 8.858827 8.519209 5.287651 5.201735 37 H 9.092693 8.513517 9.254333 5.685285 6.805141 38 H 11.009541 9.271932 10.903626 7.066640 8.938741 39 H 9.468706 7.461824 9.518648 5.038167 8.088737 40 H 7.144385 6.516335 7.579657 2.784582 5.628423 41 H 3.371822 5.125757 4.123368 3.185477 4.516189 42 H 3.388289 7.777644 4.644114 6.937029 6.028223 43 H 2.134511 7.867187 3.944001 6.556891 4.533770 44 H 2.798986 5.164916 2.695695 3.630443 2.580868 45 H 4.098878 4.603508 3.799223 2.525210 3.094380 46 H 4.288903 7.318330 6.175759 2.625881 3.062902 47 H 4.442382 8.544995 6.759646 3.896198 2.514974 48 H 3.112252 7.776651 5.646731 3.726848 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305016 0.000000 38 H 4.709310 2.464331 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867452 10.173459 7.452315 5.538388 42 H 11.070580 12.230851 13.938211 11.673705 9.567578 43 H 9.655060 11.096150 13.091503 11.582456 9.261790 44 H 5.956383 7.008699 8.972723 8.261475 6.070563 45 H 4.828846 5.473599 7.276895 6.600862 4.538023 46 H 5.804522 6.861501 8.438860 6.353928 4.009608 47 H 5.388501 6.969294 8.867970 7.527691 5.133054 48 H 6.710688 8.105678 9.918604 8.071379 5.681038 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505842 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523202 6.480497 6.127456 4.755515 4.377112 47 H 4.896289 6.911278 6.020665 4.916138 4.848291 48 H 3.518209 5.184326 4.622900 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992467893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000011 0.000013 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2367 1378. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3230 384. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 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 0.000000041 -0.000003108 -0.000001212 2 9 -0.000000994 -0.000001326 -0.000000259 3 9 0.000001085 0.000002995 0.000000947 4 8 0.000000493 0.000000857 0.000000237 5 7 -0.000002117 0.000000600 0.000001118 6 7 -0.000002187 0.000001507 0.000001163 7 7 -0.000002724 0.000002110 0.000001850 8 7 0.000000603 -0.000000817 -0.000000764 9 7 0.000001267 0.000001249 0.000000137 10 6 -0.000002751 0.000002417 0.000001640 11 6 -0.000002633 0.000001212 0.000001307 12 6 -0.000001257 -0.000000155 0.000000295 13 6 -0.000000219 -0.000000108 0.000000032 14 6 0.000000581 -0.000001067 -0.000000657 15 6 0.000001853 -0.000000813 -0.000000886 16 6 0.000000637 -0.000001639 -0.000000665 17 6 -0.000000071 -0.000002698 -0.000001122 18 6 0.000000426 -0.000001491 -0.000000934 19 6 0.000000886 0.000000875 -0.000000246 20 6 0.000000611 -0.000000992 -0.000000551 21 6 0.000000121 -0.000001553 -0.000000489 22 6 0.000000465 -0.000001065 -0.000000587 23 6 0.000001149 0.000000060 -0.000000090 24 6 0.000001394 0.000000756 0.000000163 25 6 0.000001378 0.000000128 -0.000000391 26 6 -0.000000006 0.000000452 0.000000150 27 6 0.000000524 0.000001511 0.000000526 28 6 0.000000569 0.000001951 0.000000586 29 6 0.000000114 0.000001253 0.000000497 30 6 -0.000000411 0.000000130 0.000000223 31 6 -0.000000466 -0.000000249 -0.000000022 32 1 -0.000002905 0.000002984 0.000002085 33 1 -0.000002689 0.000000916 0.000001037 34 1 0.000000499 0.000000568 0.000000101 35 1 0.000000150 -0.000001776 -0.000000795 36 1 -0.000000000 -0.000003416 -0.000001446 37 1 -0.000000349 -0.000002426 -0.000000916 38 1 -0.000000051 -0.000001404 -0.000000600 39 1 0.000001858 0.000001657 0.000000103 40 1 0.000001569 0.000000628 -0.000000233 41 1 0.000000901 0.000002087 0.000000626 42 1 0.000000170 0.000001588 0.000000622 43 1 -0.000000799 -0.000000426 0.000000061 44 1 -0.000001934 -0.000000914 0.000000153 45 1 -0.000001539 -0.000000602 0.000000196 46 1 0.000002358 -0.000000196 -0.000000748 47 1 0.000002377 -0.000001641 -0.000001379 48 1 0.000002021 -0.000000610 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000101 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 28 DE= 2.82D-11 DEPred=-1.60D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00176 0.00294 0.00351 0.00706 Eigenvalues --- 0.00892 0.01006 0.01270 0.01516 0.01642 Eigenvalues --- 0.01754 0.01809 0.01882 0.02091 0.02101 Eigenvalues --- 0.02150 0.02158 0.02191 0.02195 0.02205 Eigenvalues --- 0.02208 0.02213 0.02222 0.02233 0.02240 Eigenvalues --- 0.02254 0.02265 0.02279 0.02294 0.02374 Eigenvalues --- 0.02441 0.02488 0.02753 0.03552 0.04385 Eigenvalues --- 0.04579 0.04842 0.05181 0.05425 0.05567 Eigenvalues --- 0.05630 0.05683 0.06012 0.06723 0.06990 Eigenvalues --- 0.07712 0.08483 0.08731 0.09492 0.12763 Eigenvalues --- 0.15465 0.15663 0.15858 0.15975 0.15983 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16010 Eigenvalues --- 0.16030 0.16059 0.16225 0.17095 0.17804 Eigenvalues --- 0.18871 0.20003 0.21335 0.22008 0.22048 Eigenvalues --- 0.22530 0.22958 0.23330 0.23645 0.24034 Eigenvalues --- 0.24610 0.24652 0.24857 0.24942 0.24996 Eigenvalues --- 0.25078 0.25273 0.25787 0.25967 0.26680 Eigenvalues --- 0.28100 0.29326 0.30118 0.30635 0.31502 Eigenvalues --- 0.33195 0.33955 0.34505 0.34621 0.34656 Eigenvalues --- 0.34714 0.34973 0.35010 0.35413 0.35484 Eigenvalues --- 0.35505 0.35528 0.35545 0.35594 0.35652 Eigenvalues --- 0.35716 0.35823 0.36124 0.36432 0.37579 Eigenvalues --- 0.39089 0.39403 0.40089 0.42115 0.42551 Eigenvalues --- 0.43101 0.43888 0.45815 0.46216 0.46544 Eigenvalues --- 0.46964 0.47026 0.47331 0.47577 0.47755 Eigenvalues --- 0.48085 0.49936 0.50442 0.51661 0.52415 Eigenvalues --- 0.53106 0.53798 0.54150 0.56106 0.60227 Eigenvalues --- 0.65249 0.68643 1.30260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.51155583D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27493 0.72507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.960627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.946477 6.664011 2 9 0 -2.012780 10.802645 2.890072 3 9 0 2.348973 9.531843 -0.058563 4 8 0 1.107075 8.410631 4.440551 5 7 0 1.134670 11.169467 5.058022 6 7 0 2.181913 10.899846 5.862992 7 7 0 2.704205 12.552605 4.414237 8 7 0 -0.482831 7.355925 6.490467 9 7 0 3.712415 4.226390 12.040535 10 6 0 3.095887 11.753407 5.441932 11 6 0 1.464760 12.150869 4.199218 12 6 0 -0.086656 10.392499 5.137518 13 6 0 -0.045099 9.172601 4.181971 14 6 0 -1.330104 8.307382 4.365558 15 6 0 -1.303052 7.078786 3.446437 16 6 0 -1.462957 7.860287 5.798196 17 6 0 -2.194791 7.255414 8.035222 18 6 0 -0.875937 7.013131 7.769417 19 6 0 2.938027 4.699542 11.321381 20 6 0 0.107560 6.424897 8.696865 21 6 0 -0.142914 6.372975 10.074331 22 6 0 0.779647 5.805083 10.938671 23 6 0 1.975817 5.286805 10.428244 24 6 0 2.242451 5.340885 9.055919 25 6 0 1.310281 5.907862 8.199587 26 6 0 0.060301 9.664762 2.743496 27 6 0 1.174482 9.354231 1.964873 28 6 0 1.264596 9.844099 0.671033 29 6 0 0.284932 10.642508 0.103249 30 6 0 -0.831516 10.958387 0.871061 31 6 0 -0.921439 10.467674 2.162818 32 1 0 4.075759 11.805693 5.894780 33 1 0 0.778506 12.534894 3.456752 34 1 0 0.975846 7.977027 5.303242 35 1 0 -2.195571 8.927430 4.118255 36 1 0 -2.751348 7.050647 8.937680 37 1 0 -1.056987 6.793806 10.479174 38 1 0 0.584518 5.768007 12.004336 39 1 0 3.171517 4.938050 8.668727 40 1 0 1.505952 5.947299 7.134319 41 1 0 1.965209 8.737787 2.372428 42 1 0 0.398068 11.004593 -0.911450 43 1 0 -1.631132 11.579068 0.484343 44 1 0 -0.934589 11.038101 4.903028 45 1 0 -0.171753 10.052248 6.171082 46 1 0 -0.414854 6.478786 3.655053 47 1 0 -2.190679 6.464223 3.610626 48 1 0 -1.282605 7.385435 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827369 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661096 4.226016 4.800152 0.000000 5 N 5.455169 3.839403 5.507793 2.827226 0.000000 6 N 5.986279 5.142290 6.079815 3.061830 1.348105 7 N 7.641769 5.256937 5.408986 4.439309 2.188829 8 N 2.555538 5.213777 7.459459 2.800422 4.383071 9 N 9.343930 12.639461 13.281377 9.058445 10.178731 10 C 7.259335 5.789164 5.979019 4.016502 2.082005 11 C 6.584707 3.952829 5.076399 3.765045 1.345234 12 C 4.072755 2.988174 5.802781 2.416311 1.449703 13 C 4.022292 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723110 3.831499 5.624927 2.927591 5.027262 16 C 1.734242 4.173363 7.185161 2.958233 4.271557 17 C 1.717015 6.252084 9.557054 5.015825 5.938757 18 C 2.539577 6.281786 8.832962 4.119064 5.354375 19 C 8.188857 11.525855 12.377449 8.029345 9.183773 20 C 3.984578 7.574917 9.556911 4.801913 6.066883 21 C 4.696789 8.644764 10.902453 6.119966 7.057046 22 C 6.071795 9.876903 11.717110 7.008684 7.967727 23 C 6.755483 10.156645 11.319572 6.809219 8.009526 24 C 6.293525 9.271218 10.032410 5.658095 7.154210 25 C 4.977552 7.949376 9.077949 4.520563 6.130640 26 C 5.240621 2.369373 3.620390 2.355542 2.962337 27 C 6.417441 3.621123 2.346331 2.650266 3.586675 28 C 7.575650 4.072362 1.343759 4.035953 4.584666 29 C 7.801418 3.615453 2.349474 4.946654 5.054653 30 C 6.868309 2.344365 3.607595 4.794837 4.630453 31 C 5.548486 1.353561 4.062747 3.678909 3.619712 32 H 8.064198 6.863285 6.602611 4.738598 3.123292 33 H 6.733495 3.333630 4.882840 4.252689 2.134318 34 H 4.167516 4.768584 5.749077 0.974407 3.205780 35 H 2.834130 2.249062 6.201936 3.358337 4.123154 36 H 2.452944 7.155175 10.634942 6.079568 6.864222 37 H 4.417863 8.635902 11.407949 6.615304 7.303331 38 H 6.771310 10.731419 12.759048 8.029158 8.816445 39 H 7.120637 9.729505 9.896722 5.847923 7.484416 40 H 4.918397 7.346393 8.080668 3.671987 5.632041 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833876 4.506055 2.588908 5.989595 6.017006 43 H 7.290970 2.556563 4.508561 5.760934 5.360595 44 H 4.095632 2.295632 6.137424 3.359446 2.079210 45 H 3.531156 3.836340 6.740427 2.706482 2.047882 46 H 4.207336 4.672721 5.545344 2.581724 5.135352 47 H 3.480937 4.401449 6.594064 3.918222 5.940726 48 H 4.619039 3.528789 4.881746 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439986 0.000000 9 N 9.221687 11.335906 7.628718 0.000000 10 C 1.319547 1.359518 5.765804 10.028841 0.000000 11 C 2.201706 1.320549 5.659896 11.372580 2.088753 12 C 2.435184 3.602513 3.347866 10.005273 3.474669 13 C 3.281584 4.363147 2.970030 10.017033 4.256038 14 C 4.614915 5.856615 2.477576 10.049218 5.711661 15 C 5.708347 6.852550 3.164757 10.351309 6.721960 16 C 4.746388 6.426386 1.301641 8.885747 6.005529 17 C 6.095573 8.072913 2.308068 7.753232 7.412717 18 C 5.300138 7.400028 1.381214 6.860128 6.607782 19 C 8.295149 10.461066 6.488171 1.157900 9.184217 20 C 5.688493 7.914055 2.466488 5.385958 6.922261 21 C 6.605510 8.850456 3.731730 4.830875 7.803717 22 C 7.327038 9.581295 4.877036 3.508206 8.423874 23 C 7.238110 9.459951 5.082548 2.596100 8.242257 24 C 6.410967 8.588791 4.250775 3.508679 7.410107 25 C 5.580262 7.773320 2.869360 4.832234 6.705479 26 C 3.969625 4.256905 4.434582 11.373160 4.567141 27 C 4.312676 4.309180 5.217367 11.586839 4.640882 28 C 5.377035 4.839427 6.565846 12.915729 5.455325 29 C 6.069546 5.299620 7.224102 13.979021 6.134909 30 C 5.831257 5.253281 6.684089 13.810295 6.078604 31 C 4.848593 4.749855 5.348263 12.569628 5.342716 32 H 2.099577 2.151986 6.398127 9.764639 1.080719 33 H 3.230004 2.150677 6.133199 12.301236 3.149908 34 H 3.211042 4.971264 1.980659 8.182128 4.332996 35 H 5.108513 6.102238 3.321219 10.943793 6.143110 36 H 6.971879 8.971963 3.350852 7.706126 8.278064 37 H 6.975613 9.170266 4.068834 5.637080 8.198646 38 H 8.161100 10.398723 5.836392 3.487354 9.230229 39 H 6.662919 8.735016 4.893383 3.488284 7.541022 40 H 5.157608 7.243253 2.520720 5.648094 6.253235 41 H 4.111629 4.389526 4.986050 10.811001 4.449074 42 H 7.006149 6.006459 8.299225 14.989425 6.942940 43 H 6.628010 5.931862 7.431491 14.702413 6.852211 44 H 3.263928 3.971581 4.035155 10.905873 4.128779 45 H 2.520533 4.196359 2.732936 9.136623 3.755406 46 H 5.582470 6.869947 2.968765 9.613737 6.583302 47 H 6.623252 7.853285 3.464875 10.531751 7.699151 48 H 6.029784 6.830698 4.169726 11.309427 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534589 0.000000 16 C 5.434828 2.956822 2.518864 1.506650 2.483361 17 C 7.216143 4.762586 4.810855 3.914174 4.677964 18 C 6.679935 4.355454 4.268884 3.669824 4.344524 19 C 10.412396 8.933008 8.937476 8.922832 9.255392 20 C 7.406590 5.333717 5.287481 4.936684 5.475800 21 C 8.395571 6.366463 6.524368 6.143406 6.765579 22 C 9.282166 7.446357 7.594299 7.342912 7.879944 23 C 9.283174 7.636340 7.628856 7.537185 7.918826 24 C 8.400490 6.804220 6.608351 6.600208 6.859823 25 C 7.416330 5.607109 5.351338 5.237280 5.549144 26 C 3.205053 2.506499 1.523988 2.531164 3.006681 27 C 3.591343 3.568493 2.536906 3.623828 3.675712 28 C 4.220112 4.698522 3.806954 4.769013 4.684298 29 C 4.521517 5.054151 4.348047 5.121370 5.137968 30 C 4.215630 4.367803 3.843125 4.414513 4.680407 31 C 3.560059 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181541 6.618161 7.567671 33 H 1.081516 2.857156 3.536846 4.810823 5.839701 34 H 4.344982 2.644027 1.931055 2.511133 3.073750 35 H 4.878027 2.762761 2.165340 1.093001 2.159957 36 H 8.138848 5.719246 5.868836 4.950112 5.679093 37 H 8.631059 6.513480 6.807154 6.304110 7.042808 38 H 10.121048 8.305997 8.554360 8.274366 8.861078 39 H 8.655304 7.268847 6.957659 7.080555 7.202557 40 H 6.863002 5.126735 4.639471 4.612943 4.771922 41 H 3.903427 3.820202 2.739498 3.875165 3.819334 42 H 5.345158 6.099149 5.430978 6.173195 6.107123 43 H 4.869477 5.044342 4.688180 5.085113 5.397609 44 H 2.736873 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000133 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455089 2.421107 25 C 4.155658 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759129 10.320602 6.778020 27 C 4.886954 7.253011 6.586175 10.598135 7.418830 28 C 6.137007 8.538146 7.936203 11.945575 8.800208 29 C 6.574822 8.974276 8.560965 12.969358 9.574442 30 C 5.854366 8.178981 7.946970 12.751148 9.092722 31 C 4.506405 6.813602 6.585582 11.491132 7.752204 32 H 6.800952 8.037807 7.141583 9.013314 7.249224 33 H 5.688451 7.594458 7.199037 11.309671 8.077191 34 H 2.491258 4.247043 3.231132 7.128118 3.831410 35 H 2.120782 4.258904 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865980 6.985615 42 H 7.639988 10.041026 9.639103 13.994542 10.647897 43 H 6.488039 8.719373 8.630782 13.625215 9.850586 44 H 3.343502 5.070254 4.941661 9.816809 6.063079 45 H 2.571176 3.923007 3.505251 8.052812 4.428913 46 H 2.756833 4.791368 4.174459 8.554536 5.069091 47 H 2.695187 4.494780 4.396065 9.427272 5.581512 48 H 3.437663 5.711765 5.399374 10.229845 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038551 9.087105 9.049368 7.956405 6.741341 27 C 8.739950 9.658230 9.424157 8.217691 7.125136 28 C 10.121848 11.044149 10.792494 9.567730 8.495598 29 C 10.855157 11.876523 11.753645 10.587227 9.434983 30 C 10.305356 11.424061 11.462448 10.392185 9.154364 31 C 8.942299 10.082115 10.176088 9.154727 7.887652 32 H 8.048619 8.503677 8.213279 7.426141 6.909734 33 H 9.089038 10.063273 10.127687 9.232961 8.166690 34 H 5.156345 6.042673 5.873915 4.757743 3.575207 35 H 6.798049 8.069637 8.394676 7.545851 6.169769 36 H 2.924917 4.245388 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131639 8.763878 7.502323 6.511005 42 H 11.934484 12.946268 12.797306 11.611536 10.479494 43 H 11.012995 12.183748 12.307876 11.286784 10.016959 44 H 7.009460 8.170194 8.489752 7.732940 6.498161 45 H 5.364069 6.455500 6.741286 6.028898 4.846359 46 H 6.425906 7.411598 7.280950 6.125801 4.894367 47 H 6.780940 7.934579 8.076256 7.110959 5.798691 48 H 7.825978 8.926864 8.916395 7.805801 6.523925 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465459 6.248042 7.018917 7.073686 33 H 3.043388 3.535409 3.903446 3.882103 3.429774 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021420 4.065674 36 H 7.287446 8.326985 9.605656 10.008377 9.166598 37 H 8.326550 9.166709 10.530606 11.147783 10.474274 38 H 10.060948 10.677073 12.063200 12.864151 12.365073 39 H 8.193280 8.272392 9.574381 10.688341 10.633547 40 H 5.932012 6.200019 7.550985 8.542354 8.354828 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347709 3.694710 4.801069 5.517391 5.290657 47 H 4.007777 4.731275 5.657181 5.990693 5.435996 48 H 2.667941 3.178249 3.939112 4.281682 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961660 4.921648 0.000000 35 H 2.796337 7.125309 4.721919 3.516439 0.000000 36 H 7.805344 8.858842 8.519237 5.287654 5.201735 37 H 9.092715 8.513563 9.254379 5.685305 6.805146 38 H 11.009554 9.271952 10.903650 7.066652 8.938743 39 H 9.468680 7.461700 9.518573 5.038139 8.088732 40 H 7.144358 6.516222 7.579583 2.784538 5.628418 41 H 3.371822 5.125762 4.123354 3.185477 4.516190 42 H 3.388289 7.777656 4.644108 6.937029 6.028225 43 H 2.134511 7.867197 3.944004 6.556891 4.533773 44 H 2.798984 5.164916 2.695699 3.630442 2.580868 45 H 4.098877 4.603507 3.799225 2.525208 3.094374 46 H 4.288896 7.318328 6.175750 2.625890 3.062902 47 H 4.442380 8.544993 6.759644 3.896203 2.514975 48 H 3.112246 7.776655 5.646725 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867472 10.173473 7.452286 5.538352 42 H 11.070585 12.230871 13.938225 11.673678 9.567551 43 H 9.655070 11.096171 13.091515 11.582431 9.261765 44 H 5.956410 7.008740 8.972745 8.261430 6.070516 45 H 4.828869 5.473640 7.276917 6.600812 4.537965 46 H 5.804513 6.861501 8.438867 6.353963 4.009646 47 H 5.388482 6.969278 8.867965 7.527731 5.133098 48 H 6.710679 8.105676 9.918608 8.071404 5.681063 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523197 6.480488 6.127448 4.755515 4.377115 47 H 4.896288 6.911276 6.020663 4.916139 4.848291 48 H 3.518213 5.184322 4.622892 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994730089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000002 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2590 2472. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000142 -0.000003024 -0.000001331 2 9 -0.000001003 -0.000001327 -0.000000267 3 9 0.000001081 0.000003013 0.000000948 4 8 0.000000445 0.000000848 0.000000230 5 7 -0.000002141 0.000000891 0.000000794 6 7 -0.000001979 0.000001331 0.000001317 7 7 -0.000003161 0.000002174 0.000001740 8 7 0.000000648 -0.000001002 -0.000000498 9 7 0.000001302 0.000001186 0.000000172 10 6 -0.000002646 0.000002322 0.000001784 11 6 -0.000002544 0.000001304 0.000001236 12 6 -0.000001454 -0.000000361 0.000000284 13 6 -0.000000073 0.000000029 0.000000086 14 6 0.000000617 -0.000001130 -0.000000610 15 6 0.000001889 -0.000000887 -0.000000930 16 6 0.000000249 -0.000001470 -0.000000869 17 6 0.000000226 -0.000002706 -0.000001190 18 6 0.000000458 -0.000001602 -0.000000666 19 6 0.000001072 0.000000798 -0.000000073 20 6 0.000000578 -0.000000942 -0.000000633 21 6 0.000000206 -0.000001490 -0.000000736 22 6 0.000000375 -0.000000944 -0.000000506 23 6 0.000000959 0.000000148 -0.000000164 24 6 0.000001341 0.000000721 -0.000000136 25 6 0.000001211 0.000000121 -0.000000245 26 6 0.000000025 0.000000414 0.000000163 27 6 0.000000543 0.000001536 0.000000490 28 6 0.000000568 0.000001922 0.000000657 29 6 0.000000118 0.000001254 0.000000483 30 6 -0.000000414 0.000000134 0.000000170 31 6 -0.000000479 -0.000000251 0.000000031 32 1 -0.000002868 0.000002997 0.000002108 33 1 -0.000002580 0.000000835 0.000001188 34 1 0.000000504 0.000000594 0.000000074 35 1 0.000000129 -0.000001776 -0.000000792 36 1 0.000000008 -0.000003413 -0.000001428 37 1 -0.000000313 -0.000002344 -0.000000889 38 1 0.000000011 -0.000001351 -0.000000582 39 1 0.000001850 0.000001559 0.000000123 40 1 0.000001550 0.000000550 -0.000000224 41 1 0.000000888 0.000002113 0.000000625 42 1 0.000000166 0.000001588 0.000000624 43 1 -0.000000810 -0.000000432 0.000000054 44 1 -0.000001885 -0.000000915 0.000000151 45 1 -0.000001531 -0.000000577 0.000000213 46 1 0.000002336 -0.000000183 -0.000000756 47 1 0.000002363 -0.000001642 -0.000001376 48 1 0.000002022 -0.000000611 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000042 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 29 DE= -4.09D-12 DEPred=-5.96D-11 R= 6.87D-02 Trust test= 6.87D-02 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00185 0.00310 0.00354 0.00700 Eigenvalues --- 0.00823 0.00994 0.01270 0.01320 0.01639 Eigenvalues --- 0.01746 0.01805 0.01884 0.02092 0.02100 Eigenvalues --- 0.02151 0.02159 0.02190 0.02196 0.02198 Eigenvalues --- 0.02209 0.02214 0.02221 0.02233 0.02241 Eigenvalues --- 0.02249 0.02266 0.02268 0.02282 0.02373 Eigenvalues --- 0.02445 0.02488 0.02752 0.03516 0.04363 Eigenvalues --- 0.04600 0.04811 0.05133 0.05332 0.05467 Eigenvalues --- 0.05568 0.05660 0.05952 0.06728 0.06980 Eigenvalues --- 0.07685 0.08514 0.08668 0.09397 0.12671 Eigenvalues --- 0.15364 0.15510 0.15725 0.15970 0.15980 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16024 0.16053 0.16174 0.17331 0.17673 Eigenvalues --- 0.18863 0.19319 0.21073 0.22015 0.22019 Eigenvalues --- 0.22693 0.22913 0.23132 0.23581 0.24010 Eigenvalues --- 0.24576 0.24667 0.24825 0.24917 0.25008 Eigenvalues --- 0.25056 0.25222 0.25568 0.25957 0.26996 Eigenvalues --- 0.27583 0.29359 0.30056 0.30604 0.31101 Eigenvalues --- 0.33152 0.33950 0.34470 0.34595 0.34634 Eigenvalues --- 0.34699 0.34867 0.34970 0.35389 0.35479 Eigenvalues --- 0.35494 0.35518 0.35539 0.35575 0.35628 Eigenvalues --- 0.35729 0.35800 0.36091 0.36371 0.37172 Eigenvalues --- 0.38925 0.39338 0.40027 0.42156 0.42545 Eigenvalues --- 0.43109 0.43894 0.45811 0.45881 0.46573 Eigenvalues --- 0.46780 0.46976 0.47103 0.47441 0.47729 Eigenvalues --- 0.48064 0.49256 0.49981 0.50941 0.52579 Eigenvalues --- 0.53071 0.53712 0.54103 0.56096 0.60195 Eigenvalues --- 0.64871 0.68313 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.97541666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71520 0.28480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 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-0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 -0.00000 0.00000 0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.373104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.946487 6.664015 2 9 0 -2.012780 10.802641 2.890070 3 9 0 2.348978 9.531846 -0.058560 4 8 0 1.107078 8.410634 4.440554 5 7 0 1.134666 11.169473 5.058020 6 7 0 2.181911 10.899856 5.862987 7 7 0 2.704194 12.552617 4.414232 8 7 0 -0.482830 7.355923 6.490468 9 7 0 3.712409 4.226372 12.040532 10 6 0 3.095881 11.753421 5.441926 11 6 0 1.464750 12.150877 4.199216 12 6 0 -0.086658 10.392500 5.137518 13 6 0 -0.045097 9.172602 4.181972 14 6 0 -1.330100 8.307381 4.365559 15 6 0 -1.303044 7.078783 3.446440 16 6 0 -1.462955 7.860288 5.798197 17 6 0 -2.194788 7.255423 8.035226 18 6 0 -0.875935 7.013133 7.769419 19 6 0 2.938022 4.699528 11.321379 20 6 0 0.107560 6.424895 8.696866 21 6 0 -0.142909 6.372983 10.074333 22 6 0 0.779650 5.805087 10.938672 23 6 0 1.975814 5.286796 10.428243 24 6 0 2.242443 5.340866 9.055917 25 6 0 1.310274 5.907847 8.199585 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174485 9.354233 1.964875 28 6 0 1.264599 9.844100 0.671034 29 6 0 0.284934 10.642506 0.103249 30 6 0 -0.831515 10.958383 0.871059 31 6 0 -0.921439 10.467672 2.162817 32 1 0 4.075754 11.805711 5.894771 33 1 0 0.778492 12.534900 3.456751 34 1 0 0.975848 7.977029 5.303244 35 1 0 -2.195569 8.927426 4.118253 36 1 0 -2.751344 7.050660 8.937684 37 1 0 -1.056976 6.793823 10.479177 38 1 0 0.584525 5.768017 12.004339 39 1 0 3.171504 4.938021 8.668723 40 1 0 1.505941 5.947278 7.134317 41 1 0 1.965213 8.737791 2.372431 42 1 0 0.398070 11.004591 -0.911450 43 1 0 -1.631133 11.579062 0.484341 44 1 0 -0.934593 11.038100 4.903028 45 1 0 -0.171753 10.052251 6.171082 46 1 0 -0.414845 6.478785 3.655059 47 1 0 -2.190670 6.464219 3.610629 48 1 0 -1.282596 7.385430 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827364 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455162 3.839400 5.507792 2.827228 0.000000 6 N 5.986275 5.142288 6.079809 3.061830 1.348105 7 N 7.641762 5.256932 5.408984 4.439312 2.188829 8 N 2.555538 5.213778 7.459460 2.800423 4.383077 9 N 9.343929 12.639465 13.281379 9.058447 10.178747 10 C 7.259330 5.789160 5.979014 4.016504 2.082005 11 C 6.584698 3.952825 5.076400 3.765048 1.345234 12 C 4.072747 2.988174 5.802781 2.416311 1.449703 13 C 4.022289 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723114 3.831500 5.624927 2.927590 5.027262 16 C 1.734242 4.173362 7.185161 2.958234 4.271557 17 C 1.717015 6.252081 9.557054 5.015825 5.938754 18 C 2.539577 6.281786 8.832962 4.119064 5.354377 19 C 8.188857 11.525858 12.377450 8.029347 9.183787 20 C 3.984578 7.574918 9.556912 4.801915 6.066890 21 C 4.696790 8.644763 10.902451 6.119964 7.057047 22 C 6.071795 9.876903 11.717109 7.008682 7.967731 23 C 6.755482 10.156648 11.319573 6.809221 8.009539 24 C 6.293524 9.271223 10.032414 5.658100 7.154229 25 C 4.977551 7.949381 9.077953 4.520569 6.130658 26 C 5.240618 2.369373 3.620390 2.355542 2.962335 27 C 6.417439 3.621123 2.346331 2.650266 3.586674 28 C 7.575648 4.072362 1.343759 4.035953 4.584664 29 C 7.801416 3.615453 2.349474 4.946654 5.054651 30 C 6.868306 2.344365 3.607595 4.794837 4.630450 31 C 5.548483 1.353561 4.062746 3.678909 3.619709 32 H 8.064195 6.863281 6.602603 4.738599 3.123292 33 H 6.733484 3.333624 4.882845 4.252694 2.134318 34 H 4.167515 4.768584 5.749076 0.974407 3.205784 35 H 2.834130 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155172 10.634941 6.079567 6.864218 37 H 4.417864 8.635898 11.407945 6.615299 7.303324 38 H 6.771311 10.731418 12.759045 8.029155 8.816446 39 H 7.120636 9.729512 9.896728 5.847932 7.484442 40 H 4.918396 7.346399 8.080675 3.671999 5.632066 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833874 4.506055 2.588908 5.989595 6.017004 43 H 7.290966 2.556563 4.508561 5.760934 5.360592 44 H 4.095621 2.295633 6.137425 3.359446 2.079210 45 H 3.531149 3.836341 6.740427 2.706482 2.047882 46 H 4.207341 4.672723 5.545347 2.581723 5.135352 47 H 3.480945 4.401450 6.594064 3.918221 5.940726 48 H 4.619044 3.528791 4.881745 3.306435 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478174 6.439993 0.000000 9 N 9.221707 11.335930 7.628718 0.000000 10 C 1.319547 1.359518 5.765813 10.028867 0.000000 11 C 2.201706 1.320549 5.659902 11.372598 2.088753 12 C 2.435184 3.602513 3.347869 10.005281 3.474669 13 C 3.281583 4.363147 2.970032 10.017036 4.256038 14 C 4.614916 5.856614 2.477575 10.049217 5.711661 15 C 5.708346 6.852550 3.164753 10.351301 6.721960 16 C 4.746390 6.426386 1.301641 8.885746 6.005530 17 C 6.095573 8.072911 2.308068 7.753232 7.412717 18 C 5.300144 7.400033 1.381214 6.860128 6.607789 19 C 8.295168 10.461088 6.488171 1.157900 9.184241 20 C 5.688504 7.914066 2.466488 5.385958 6.922274 21 C 6.605514 8.850459 3.731730 4.830875 7.803721 22 C 7.327045 9.581303 4.877035 3.508206 8.423884 23 C 7.238127 9.459970 5.082548 2.596100 8.242278 24 C 6.410993 8.588818 4.250775 3.508679 7.410137 25 C 5.580286 7.773344 2.869360 4.832234 6.705505 26 C 3.969622 4.256903 4.434583 11.373163 4.567138 27 C 4.312672 4.309179 5.217368 11.586841 4.640878 28 C 5.377030 4.839425 6.565847 12.915732 5.455319 29 C 6.069541 5.299615 7.224102 13.979023 6.134903 30 C 5.831253 5.253275 6.684089 13.810298 6.078598 31 C 4.848590 4.749851 5.348264 12.569631 5.342712 32 H 2.099577 2.151986 6.398136 9.764669 1.080719 33 H 3.230004 2.150677 6.133203 12.301252 3.149908 34 H 3.211046 4.971270 1.980660 8.182130 4.333002 35 H 5.108513 6.102236 3.321219 10.943793 6.143110 36 H 6.971878 8.971959 3.350852 7.706125 8.278063 37 H 6.975608 9.170260 4.068833 5.637080 8.198642 38 H 8.161104 10.398726 5.836391 3.487354 9.230234 39 H 6.662951 8.735053 4.893383 3.488283 7.541061 40 H 5.157639 7.243285 2.520720 5.648094 6.253270 41 H 4.111626 4.389527 4.986051 10.811002 4.449071 42 H 7.006144 6.006454 8.299226 14.989427 6.942933 43 H 6.628006 5.931856 7.431492 14.702417 6.852205 44 H 3.263929 3.971581 4.035156 10.905880 4.128779 45 H 2.520534 4.196359 2.732940 9.136631 3.755407 46 H 5.582469 6.869948 2.968760 9.613727 6.583303 47 H 6.623252 7.853284 3.464871 10.531741 7.699152 48 H 6.029782 6.830697 4.169722 11.309419 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956821 2.518863 1.506650 2.483361 17 C 7.216139 4.762581 4.810854 3.914174 4.677966 18 C 6.679938 4.355454 4.268884 3.669824 4.344522 19 C 10.412413 8.933015 8.937479 8.922831 9.255385 20 C 7.406597 5.333720 5.287482 4.936683 5.475796 21 C 8.395572 6.366461 6.524367 6.143405 6.765577 22 C 9.282171 7.446358 7.594299 7.342911 7.879940 23 C 9.283188 7.636346 7.628858 7.537184 7.918819 24 C 8.400512 6.804231 6.608357 6.600207 6.859815 25 C 7.416350 5.607120 5.351343 5.237280 5.549136 26 C 3.205052 2.506499 1.523988 2.531164 3.006682 27 C 3.591344 3.568493 2.536906 3.623828 3.675712 28 C 4.220112 4.698523 3.806954 4.769013 4.684298 29 C 4.521515 5.054151 4.348047 5.121370 5.137969 30 C 4.215626 4.367803 3.843125 4.414513 4.680408 31 C 3.560056 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536848 4.810822 5.839702 34 H 4.344987 2.644028 1.931056 2.511132 3.073747 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138842 5.719241 5.868834 4.950113 5.679095 37 H 8.631051 6.513472 6.807150 6.304109 7.042808 38 H 10.121049 8.305995 8.554358 8.274365 8.861075 39 H 8.655333 7.268863 6.957667 7.080554 7.202547 40 H 6.863028 5.126751 4.639480 4.612943 4.771911 41 H 3.903430 3.820202 2.739498 3.875165 3.819334 42 H 5.345155 6.099150 5.430978 6.173195 6.107124 43 H 4.869472 5.044342 4.688180 5.085113 5.397610 44 H 2.736872 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000135 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236405 5.759129 10.320604 6.778021 27 C 4.886954 7.253011 6.586175 10.598137 7.418831 28 C 6.137007 8.538145 7.936203 11.945577 8.800209 29 C 6.574822 8.974275 8.560965 12.969360 9.574442 30 C 5.854365 8.178979 7.946970 12.751151 9.092723 31 C 4.506404 6.813600 6.585582 11.491135 7.752205 32 H 6.800954 8.037808 7.141591 9.013342 7.249239 33 H 5.688449 7.594452 7.199037 11.309686 8.077197 34 H 2.491258 4.247043 3.231132 7.128119 3.831411 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735067 2.724640 4.588615 2.160761 38 H 6.861922 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776131 4.027192 2.685654 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865981 6.985616 42 H 7.639988 10.041025 9.639103 13.994544 10.647898 43 H 6.488038 8.719371 8.630782 13.625218 9.850587 44 H 3.343498 5.070247 4.941659 9.816815 6.063080 45 H 2.571176 3.923002 3.505251 8.052819 4.428917 46 H 2.756832 4.791369 4.174456 8.554526 5.069085 47 H 2.695187 4.494784 4.396063 9.427263 5.581507 48 H 3.437663 5.711766 5.399373 10.229837 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038549 9.087104 9.049370 7.956409 6.741346 27 C 8.739948 9.658228 9.424159 8.217695 7.125141 28 C 10.121846 11.044148 10.792496 9.567734 8.495602 29 C 10.855155 11.876522 11.753647 10.587232 9.434987 30 C 10.305354 11.424060 11.462450 10.392189 9.154369 31 C 8.942297 10.082115 10.176091 9.154731 7.887656 32 H 8.048626 8.503689 8.213304 7.426175 6.909764 33 H 9.089037 10.063276 10.127699 9.232980 8.166707 34 H 5.156343 6.042672 5.873917 4.757748 3.575213 35 H 6.798050 8.069637 8.394677 7.545852 6.169770 36 H 2.924919 4.245389 5.261084 5.279705 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131637 8.763879 7.502328 6.511010 42 H 11.934483 12.946267 12.797308 11.611541 10.479498 43 H 11.012994 12.183748 12.307879 11.286788 10.016963 44 H 7.009456 8.170193 8.489757 7.732950 6.498170 45 H 5.364067 6.455500 6.741292 6.028910 4.846371 46 H 6.425902 7.411593 7.280941 6.125789 4.894356 47 H 6.780938 7.934575 8.076248 7.110947 5.798680 48 H 7.825975 8.926860 8.916388 7.805793 6.523917 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535164 5.465454 6.248035 7.018910 7.073679 33 H 3.043390 3.535414 3.903450 3.882104 3.429772 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065673 36 H 7.287445 8.326984 9.605655 10.008376 9.166596 37 H 8.326545 9.166704 10.530602 11.147779 10.474270 38 H 10.060945 10.677070 12.063198 12.864149 12.365071 39 H 8.193287 8.272399 9.574388 10.688348 10.633554 40 H 5.932020 6.200027 7.550992 8.542361 8.354835 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347710 3.694712 4.801071 5.517393 5.290659 47 H 4.007777 4.731275 5.657181 5.990694 5.435996 48 H 2.667942 3.178248 3.939112 4.281683 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961665 4.921653 0.000000 35 H 2.796336 7.125309 4.721916 3.516439 0.000000 36 H 7.805341 8.858843 8.519229 5.287653 5.201736 37 H 9.092711 8.513560 9.254371 5.685300 6.805146 38 H 11.009552 9.271959 10.903650 7.066650 8.938743 39 H 9.468687 7.461745 9.518599 5.038147 8.088732 40 H 7.144364 6.516260 7.579606 2.784550 5.628419 41 H 3.371822 5.125758 4.123360 3.185477 4.516189 42 H 3.388289 7.777648 4.644109 6.937029 6.028224 43 H 2.134511 7.867190 3.944001 6.556891 4.533771 44 H 2.798985 5.164916 2.695698 3.630442 2.580867 45 H 4.098878 4.603508 3.799224 2.525208 3.094377 46 H 4.288898 7.318328 6.175752 2.625886 3.062902 47 H 4.442380 8.544994 6.759643 3.896201 2.514975 48 H 3.112248 7.776652 5.646726 3.726853 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305005 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867467 10.173470 7.452293 5.538361 42 H 11.070584 12.230867 13.938223 11.673685 9.567557 43 H 9.655067 11.096167 13.091514 11.582437 9.261771 44 H 5.956401 7.008731 8.972742 8.261443 6.070529 45 H 4.828864 5.473633 7.276915 6.600827 4.537982 46 H 5.804515 6.861499 8.438862 6.353949 4.009632 47 H 5.388487 6.969280 8.867963 7.527716 5.133083 48 H 6.710681 8.105676 9.918605 8.071394 5.681053 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523198 6.480490 6.127450 4.755514 4.377114 47 H 4.896288 6.911277 6.020663 4.916138 4.848291 48 H 3.518211 5.184323 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993613087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000031 -0.000003050 -0.000001297 2 9 -0.000000993 -0.000001321 -0.000000264 3 9 0.000001084 0.000002998 0.000000943 4 8 0.000000445 0.000000872 0.000000253 5 7 -0.000002072 0.000000739 0.000000915 6 7 -0.000002126 0.000001476 0.000001242 7 7 -0.000002977 0.000002223 0.000001782 8 7 0.000000627 -0.000000889 -0.000000522 9 7 0.000001259 0.000001252 0.000000127 10 6 -0.000002654 0.000002264 0.000001719 11 6 -0.000002574 0.000001255 0.000001300 12 6 -0.000001416 -0.000000283 0.000000294 13 6 -0.000000099 0.000000014 0.000000037 14 6 0.000000577 -0.000001093 -0.000000636 15 6 0.000001900 -0.000000889 -0.000000912 16 6 0.000000422 -0.000001615 -0.000000772 17 6 0.000000167 -0.000002742 -0.000001197 18 6 0.000000468 -0.000001572 -0.000000823 19 6 0.000001289 0.000000629 0.000000138 20 6 0.000000606 -0.000000967 -0.000000580 21 6 0.000000159 -0.000001526 -0.000000730 22 6 0.000000218 -0.000000913 -0.000000468 23 6 0.000000905 0.000000205 -0.000000257 24 6 0.000001407 0.000000756 -0.000000235 25 6 0.000001191 0.000000182 -0.000000292 26 6 -0.000000004 0.000000433 0.000000178 27 6 0.000000531 0.000001535 0.000000487 28 6 0.000000577 0.000001930 0.000000641 29 6 0.000000105 0.000001252 0.000000497 30 6 -0.000000412 0.000000143 0.000000180 31 6 -0.000000460 -0.000000247 0.000000026 32 1 -0.000002872 0.000003002 0.000002099 33 1 -0.000002635 0.000000855 0.000001120 34 1 0.000000516 0.000000575 0.000000089 35 1 0.000000128 -0.000001780 -0.000000787 36 1 0.000000007 -0.000003403 -0.000001436 37 1 -0.000000315 -0.000002396 -0.000000905 38 1 0.000000004 -0.000001397 -0.000000559 39 1 0.000001891 0.000001596 0.000000136 40 1 0.000001565 0.000000583 -0.000000193 41 1 0.000000896 0.000002093 0.000000620 42 1 0.000000166 0.000001590 0.000000622 43 1 -0.000000798 -0.000000427 0.000000055 44 1 -0.000001894 -0.000000919 0.000000149 45 1 -0.000001531 -0.000000588 0.000000186 46 1 0.000002324 -0.000000185 -0.000000756 47 1 0.000002352 -0.000001653 -0.000001378 48 1 0.000002013 -0.000000600 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000044 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= -3.05D-11 DEPred=-7.37D-12 R= 4.13D+00 Trust test= 4.13D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00166 0.00285 0.00351 0.00684 Eigenvalues --- 0.00867 0.00994 0.01273 0.01425 0.01642 Eigenvalues --- 0.01757 0.01809 0.01882 0.02088 0.02101 Eigenvalues --- 0.02150 0.02159 0.02192 0.02195 0.02200 Eigenvalues --- 0.02209 0.02214 0.02222 0.02233 0.02241 Eigenvalues --- 0.02252 0.02263 0.02275 0.02283 0.02364 Eigenvalues --- 0.02446 0.02488 0.02752 0.03552 0.04374 Eigenvalues --- 0.04589 0.04818 0.05141 0.05391 0.05525 Eigenvalues --- 0.05611 0.05669 0.05984 0.06670 0.06982 Eigenvalues --- 0.07719 0.08477 0.08680 0.09473 0.12670 Eigenvalues --- 0.15251 0.15616 0.15876 0.15967 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16021 0.16068 0.16226 0.17209 0.17792 Eigenvalues --- 0.18934 0.19624 0.21093 0.21833 0.22028 Eigenvalues --- 0.22562 0.22904 0.23199 0.23589 0.23921 Eigenvalues --- 0.24495 0.24645 0.24861 0.24951 0.25000 Eigenvalues --- 0.25057 0.25264 0.25672 0.25958 0.26662 Eigenvalues --- 0.28065 0.29337 0.30087 0.30647 0.31325 Eigenvalues --- 0.33139 0.33878 0.34373 0.34541 0.34623 Eigenvalues --- 0.34708 0.34742 0.34975 0.35399 0.35484 Eigenvalues --- 0.35496 0.35525 0.35538 0.35575 0.35645 Eigenvalues --- 0.35753 0.35796 0.36112 0.36268 0.37163 Eigenvalues --- 0.38963 0.39356 0.40086 0.42229 0.42543 Eigenvalues --- 0.43071 0.43865 0.45802 0.46058 0.46592 Eigenvalues --- 0.46627 0.46976 0.47320 0.47552 0.47717 Eigenvalues --- 0.48063 0.49782 0.50328 0.51227 0.52547 Eigenvalues --- 0.53106 0.53712 0.54144 0.56090 0.60123 Eigenvalues --- 0.64937 0.67972 1.29781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.15498890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48140 0.51860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.854446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.946475 6.664010 2 9 0 -2.012779 10.802645 2.890073 3 9 0 2.348974 9.531845 -0.058562 4 8 0 1.107076 8.410630 4.440551 5 7 0 1.134670 11.169468 5.058022 6 7 0 2.181916 10.899847 5.862987 7 7 0 2.704200 12.552610 4.414235 8 7 0 -0.482831 7.355924 6.490467 9 7 0 3.712414 4.226389 12.040536 10 6 0 3.095887 11.753410 5.441927 11 6 0 1.464755 12.150873 4.199220 12 6 0 -0.086655 10.392497 5.137519 13 6 0 -0.045098 9.172600 4.181971 14 6 0 -1.330103 8.307381 4.365558 15 6 0 -1.303050 7.078785 3.446437 16 6 0 -1.462957 7.860286 5.798195 17 6 0 -2.194791 7.255412 8.035221 18 6 0 -0.875937 7.013130 7.769416 19 6 0 2.938026 4.699541 11.321382 20 6 0 0.107560 6.424896 8.696865 21 6 0 -0.142912 6.372981 10.074332 22 6 0 0.779649 5.805089 10.938672 23 6 0 1.975816 5.286804 10.428245 24 6 0 2.242447 5.340877 9.055919 25 6 0 1.310277 5.907854 8.199586 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174483 9.354232 1.964873 28 6 0 1.264597 9.844101 0.671033 29 6 0 0.284933 10.642510 0.103250 30 6 0 -0.831515 10.958388 0.871062 31 6 0 -0.921438 10.467675 2.162819 32 1 0 4.075760 11.805697 5.894771 33 1 0 0.778497 12.534899 3.456757 34 1 0 0.975847 7.977026 5.303242 35 1 0 -2.195570 8.927428 4.118254 36 1 0 -2.751348 7.050645 8.937678 37 1 0 -1.056982 6.793817 10.479175 38 1 0 0.584522 5.768019 12.004338 39 1 0 3.171511 4.938037 8.668726 40 1 0 1.505945 5.947286 7.134318 41 1 0 1.965210 8.737787 2.372428 42 1 0 0.398068 11.004596 -0.911448 43 1 0 -1.631131 11.579070 0.484345 44 1 0 -0.934589 11.038098 4.903030 45 1 0 -0.171751 10.052246 6.171083 46 1 0 -0.414852 6.478784 3.655054 47 1 0 -2.190677 6.464222 3.610625 48 1 0 -1.282602 7.385434 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827368 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800152 0.000000 5 N 5.455170 3.839400 5.507792 2.827228 0.000000 6 N 5.986283 5.142288 6.079809 3.061830 1.348105 7 N 7.641770 5.256932 5.408986 4.439313 2.188829 8 N 2.555538 5.213777 7.459460 2.800422 4.383072 9 N 9.343930 12.639460 13.281379 9.058445 10.178733 10 C 7.259337 5.789160 5.979014 4.016503 2.082005 11 C 6.584706 3.952824 5.076402 3.765049 1.345234 12 C 4.072755 2.988174 5.802782 2.416311 1.449703 13 C 4.022292 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723110 3.831500 5.624927 2.927590 5.027263 16 C 1.734242 4.173363 7.185161 2.958234 4.271558 17 C 1.717015 6.252083 9.557054 5.015826 5.938759 18 C 2.539577 6.281785 8.832963 4.119065 5.354376 19 C 8.188857 11.525854 12.377450 8.029345 9.183775 20 C 3.984578 7.574916 9.556912 4.801914 6.066885 21 C 4.696790 8.644761 10.902452 6.119964 7.057043 22 C 6.071795 9.876900 11.717110 7.008682 7.967725 23 C 6.755482 10.156644 11.319573 6.809219 8.009528 24 C 6.293524 9.271219 10.032414 5.658097 7.154217 25 C 4.977551 7.949378 9.077952 4.520567 6.130648 26 C 5.240620 2.369373 3.620390 2.355542 2.962335 27 C 6.417440 3.621123 2.346331 2.650266 3.586675 28 C 7.575649 4.072362 1.343759 4.035953 4.584664 29 C 7.801417 3.615453 2.349474 4.946654 5.054651 30 C 6.868309 2.344365 3.607595 4.794837 4.630450 31 C 5.548486 1.353561 4.062746 3.678909 3.619709 32 H 8.064202 6.863281 6.602603 4.738599 3.123292 33 H 6.733492 3.333625 4.882848 4.252695 2.134318 34 H 4.167517 4.768584 5.749077 0.974407 3.205782 35 H 2.834131 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155174 10.634942 6.079568 6.864224 37 H 4.417864 8.635897 11.407946 6.615301 7.303324 38 H 6.771310 10.731415 12.759046 8.029155 8.816440 39 H 7.120636 9.729508 9.896727 5.847927 7.484426 40 H 4.918396 7.346397 8.080674 3.671994 5.632054 41 H 6.582737 4.511761 2.586023 2.262865 3.716892 42 H 8.833875 4.506055 2.588908 5.989595 6.017004 43 H 7.290969 2.556563 4.508561 5.760934 5.360592 44 H 4.095629 2.295632 6.137425 3.359446 2.079210 45 H 3.531157 3.836341 6.740427 2.706482 2.047882 46 H 4.207336 4.672723 5.545345 2.581724 5.135352 47 H 3.480937 4.401450 6.594064 3.918221 5.940726 48 H 4.619039 3.528791 4.881745 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478169 6.439989 0.000000 9 N 9.221691 11.335913 7.628718 0.000000 10 C 1.319548 1.359518 5.765808 10.028848 0.000000 11 C 2.201706 1.320549 5.659898 11.372584 2.088753 12 C 2.435184 3.602513 3.347865 10.005272 3.474669 13 C 3.281582 4.363147 2.970030 10.017033 4.256037 14 C 4.614915 5.856615 2.477576 10.049217 5.711661 15 C 5.708346 6.852551 3.164757 10.351308 6.721960 16 C 4.746391 6.426387 1.301641 8.885747 6.005531 17 C 6.095578 8.072915 2.308068 7.753232 7.412721 18 C 5.300142 7.400032 1.381214 6.860128 6.607787 19 C 8.295153 10.461073 6.488171 1.157900 9.184225 20 C 5.688497 7.914060 2.466488 5.385958 6.922267 21 C 6.605510 8.850455 3.731730 4.830875 7.803717 22 C 7.327038 9.581295 4.877035 3.508206 8.423876 23 C 7.238114 9.459957 5.082548 2.596100 8.242264 24 C 6.410977 8.588803 4.250776 3.508679 7.410120 25 C 5.580273 7.773332 2.869360 4.832234 6.705491 26 C 3.969622 4.256904 4.434582 11.373160 4.567138 27 C 4.312671 4.309180 5.217368 11.586840 4.640878 28 C 5.377030 4.839426 6.565846 12.915730 5.455319 29 C 6.069541 5.299616 7.224102 13.979021 6.134903 30 C 5.831252 5.253275 6.684089 13.810295 6.078598 31 C 4.848590 4.749851 5.348262 12.569628 5.342712 32 H 2.099577 2.151986 6.398132 9.764649 1.080719 33 H 3.230004 2.150677 6.133199 12.301239 3.149908 34 H 3.211043 4.971268 1.980660 8.182128 4.332999 35 H 5.108513 6.102237 3.321219 10.943793 6.143110 36 H 6.971885 8.971965 3.350852 7.706126 8.278070 37 H 6.975609 9.170260 4.068833 5.637080 8.198643 38 H 8.161098 10.398720 5.836391 3.487354 9.230228 39 H 6.662931 8.735033 4.893383 3.488284 7.541039 40 H 5.157623 7.243271 2.520721 5.648094 6.253253 41 H 4.111625 4.389528 4.986050 10.811002 4.449071 42 H 7.006144 6.006454 8.299225 14.989425 6.942933 43 H 6.628005 5.931856 7.431491 14.702413 6.852205 44 H 3.263929 3.971581 4.035152 10.905871 4.128779 45 H 2.520535 4.196359 2.732935 9.136620 3.755407 46 H 5.582469 6.869949 2.968765 9.613736 6.583303 47 H 6.623252 7.853285 3.464875 10.531751 7.699152 48 H 6.029781 6.830698 4.169726 11.309426 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956822 2.518864 1.506650 2.483361 17 C 7.216143 4.762585 4.810855 3.914174 4.677964 18 C 6.679937 4.355453 4.268884 3.669824 4.344524 19 C 10.412400 8.933006 8.937476 8.922831 9.255392 20 C 7.406592 5.333716 5.287480 4.936684 5.475800 21 C 8.395568 6.366458 6.524366 6.143405 6.765580 22 C 9.282164 7.446353 7.594297 7.342912 7.879945 23 C 9.283177 7.636338 7.628856 7.537185 7.918825 24 C 8.400499 6.804222 6.608353 6.600208 6.859822 25 C 7.416339 5.607112 5.351340 5.237281 5.549143 26 C 3.205053 2.506499 1.523988 2.531164 3.006681 27 C 3.591346 3.568494 2.536906 3.623828 3.675712 28 C 4.220114 4.698523 3.806954 4.769013 4.684298 29 C 4.521516 5.054151 4.348047 5.121370 5.137968 30 C 4.215627 4.367803 3.843125 4.414513 4.680408 31 C 3.560057 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536849 4.810823 5.839703 34 H 4.344985 2.644026 1.931055 2.511133 3.073749 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138848 5.719246 5.868836 4.950112 5.679093 37 H 8.631051 6.513472 6.807150 6.304109 7.042809 38 H 10.121043 8.305991 8.554357 8.274365 8.861079 39 H 8.655317 7.268852 6.957663 7.080555 7.202555 40 H 6.863016 5.126742 4.639476 4.612944 4.771919 41 H 3.903432 3.820202 2.739498 3.875165 3.819333 42 H 5.345156 6.099150 5.430978 6.173195 6.107123 43 H 4.869472 5.044342 4.688180 5.085113 5.397610 44 H 2.736872 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000136 4.197924 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759129 10.320602 6.778020 27 C 4.886954 7.253012 6.586175 10.598136 7.418830 28 C 6.137007 8.538146 7.936203 11.945576 8.800208 29 C 6.574822 8.974276 8.560965 12.969358 9.574442 30 C 5.854365 8.178981 7.946970 12.751148 9.092722 31 C 4.506404 6.813602 6.585582 11.491132 7.752203 32 H 6.800955 8.037813 7.141590 9.013323 7.249232 33 H 5.688450 7.594456 7.199036 11.309674 8.077192 34 H 2.491259 4.247044 3.231133 7.128118 3.831411 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735067 2.724640 4.588615 2.160761 38 H 6.861921 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776132 4.027192 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338300 9.865981 6.985616 42 H 7.639988 10.041025 9.639103 13.994543 10.647898 43 H 6.488038 8.719372 8.630782 13.625214 9.850585 44 H 3.343499 5.070251 4.941658 9.816806 6.063076 45 H 2.571177 3.923007 3.505250 8.052809 4.428912 46 H 2.756832 4.791368 4.174459 8.554535 5.069090 47 H 2.695187 4.494781 4.396065 9.427272 5.581512 48 H 3.437663 5.711765 5.399374 10.229844 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038548 9.087103 9.049368 7.956407 6.741343 27 C 8.739949 9.658228 9.424158 8.217694 7.125139 28 C 10.121846 11.044147 10.792495 9.567733 8.495601 29 C 10.855155 11.876521 11.753645 10.587230 9.434986 30 C 10.305353 11.424058 11.462448 10.392187 9.154367 31 C 8.942296 10.082113 10.176088 9.154728 7.887654 32 H 8.048622 8.503681 8.213289 7.426156 6.909749 33 H 9.089033 10.063270 10.127689 9.232969 8.166698 34 H 5.156344 6.042671 5.873916 4.757745 3.575210 35 H 6.798048 8.069636 8.394676 7.545851 6.169770 36 H 2.924919 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131638 8.763879 7.502327 6.511009 42 H 11.934482 12.946267 12.797307 11.611539 10.479497 43 H 11.012992 12.183746 12.307876 11.286785 10.016961 44 H 7.009453 8.170188 8.489749 7.732941 6.498162 45 H 5.364063 6.455494 6.741283 6.028899 4.846361 46 H 6.425906 7.411599 7.280949 6.125799 4.894365 47 H 6.780942 7.934580 8.076256 7.110957 5.798688 48 H 7.825978 8.926864 8.916394 7.805800 6.523923 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465454 6.248034 7.018909 7.073679 33 H 3.043391 3.535416 3.903453 3.882106 3.429773 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287446 8.326985 9.605656 10.008377 9.166598 37 H 8.326546 9.166705 10.530603 11.147779 10.474269 38 H 10.060944 10.677071 12.063198 12.864148 12.365069 39 H 8.193284 8.272396 9.574386 10.688345 10.633551 40 H 5.932017 6.200025 7.550991 8.542360 8.354833 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347710 3.694711 4.801070 5.517392 5.290658 47 H 4.007777 4.731274 5.657181 5.990693 5.435996 48 H 2.667942 3.178248 3.939111 4.281683 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961662 4.921652 0.000000 35 H 2.796337 7.125309 4.721917 3.516439 0.000000 36 H 7.805343 8.858850 8.519234 5.287655 5.201736 37 H 9.092710 8.513562 9.254370 5.685302 6.805144 38 H 11.009550 9.271953 10.903644 7.066650 8.938742 39 H 9.468683 7.461719 9.518585 5.038142 8.088733 40 H 7.144362 6.516242 7.579596 2.784544 5.628419 41 H 3.371822 5.125758 4.123363 3.185478 4.516189 42 H 3.388289 7.777647 4.644111 6.937029 6.028225 43 H 2.134511 7.867190 3.944001 6.556891 4.533772 44 H 2.798985 5.164916 2.695697 3.630441 2.580867 45 H 4.098877 4.603508 3.799224 2.525206 3.094377 46 H 4.288897 7.318328 6.175753 2.625889 3.062902 47 H 4.442380 8.544993 6.759644 3.896204 2.514975 48 H 3.112247 7.776652 5.646727 3.726856 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305005 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867469 10.173471 7.452291 5.538359 42 H 11.070585 12.230867 13.938222 11.673682 9.567556 43 H 9.655069 11.096166 13.091511 11.582434 9.261769 44 H 5.956407 7.008729 8.972737 8.261433 6.070521 45 H 4.828870 5.473632 7.276910 6.600815 4.537971 46 H 5.804512 6.861502 8.438868 6.353960 4.009642 47 H 5.388483 6.969281 8.867968 7.527728 5.133094 48 H 6.710679 8.105677 9.918609 8.071402 5.681061 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505840 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480490 6.127450 4.755514 4.377114 47 H 4.896287 6.911276 6.020663 4.916138 4.848291 48 H 3.518211 5.184322 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994478665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000008 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3092 1481. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000002971 -0.000001257 2 9 -0.000001008 -0.000001341 -0.000000279 3 9 0.000001092 0.000003020 0.000000961 4 8 0.000000465 0.000000900 0.000000246 5 7 -0.000002066 0.000000689 0.000000969 6 7 -0.000002167 0.000001513 0.000001170 7 7 -0.000002917 0.000002239 0.000001799 8 7 0.000000578 -0.000001031 -0.000000524 9 7 0.000001206 0.000001205 0.000000079 10 6 -0.000002681 0.000002301 0.000001768 11 6 -0.000002600 0.000001164 0.000001289 12 6 -0.000001354 -0.000000256 0.000000291 13 6 -0.000000109 -0.000000001 0.000000041 14 6 0.000000562 -0.000001130 -0.000000669 15 6 0.000001896 -0.000000867 -0.000000913 16 6 0.000000476 -0.000001609 -0.000000736 17 6 0.000000174 -0.000002689 -0.000001141 18 6 0.000000504 -0.000001534 -0.000000914 19 6 0.000001419 0.000000613 0.000000262 20 6 0.000000617 -0.000000966 -0.000000556 21 6 0.000000183 -0.000001464 -0.000000777 22 6 0.000000149 -0.000000852 -0.000000439 23 6 0.000000863 0.000000201 -0.000000300 24 6 0.000001393 0.000000713 -0.000000329 25 6 0.000001141 0.000000175 -0.000000289 26 6 -0.000000001 0.000000432 0.000000179 27 6 0.000000559 0.000001551 0.000000497 28 6 0.000000576 0.000001929 0.000000627 29 6 0.000000102 0.000001246 0.000000490 30 6 -0.000000423 0.000000112 0.000000178 31 6 -0.000000476 -0.000000230 0.000000026 32 1 -0.000002877 0.000003019 0.000002104 33 1 -0.000002647 0.000000865 0.000001082 34 1 0.000000496 0.000000568 0.000000095 35 1 0.000000127 -0.000001775 -0.000000796 36 1 0.000000006 -0.000003386 -0.000001436 37 1 -0.000000285 -0.000002363 -0.000000893 38 1 0.000000030 -0.000001381 -0.000000534 39 1 0.000001883 0.000001543 0.000000143 40 1 0.000001559 0.000000555 -0.000000185 41 1 0.000000908 0.000002112 0.000000632 42 1 0.000000164 0.000001583 0.000000621 43 1 -0.000000808 -0.000000447 0.000000049 44 1 -0.000001912 -0.000000917 0.000000141 45 1 -0.000001534 -0.000000594 0.000000199 46 1 0.000002340 -0.000000187 -0.000000749 47 1 0.000002358 -0.000001651 -0.000001376 48 1 0.000002018 -0.000000608 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001285 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 0.000000061 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 31 DE= 1.05D-11 DEPred=-4.85D-12 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00226 0.00315 0.00371 0.00665 Eigenvalues --- 0.00830 0.01015 0.01251 0.01340 0.01641 Eigenvalues --- 0.01741 0.01810 0.01890 0.02097 0.02104 Eigenvalues --- 0.02151 0.02159 0.02190 0.02197 0.02200 Eigenvalues --- 0.02211 0.02216 0.02221 0.02233 0.02240 Eigenvalues --- 0.02247 0.02268 0.02271 0.02284 0.02363 Eigenvalues --- 0.02449 0.02488 0.02754 0.03531 0.04405 Eigenvalues --- 0.04619 0.04852 0.05136 0.05358 0.05506 Eigenvalues --- 0.05560 0.05661 0.05952 0.06705 0.06986 Eigenvalues --- 0.07704 0.08472 0.08647 0.09438 0.12737 Eigenvalues --- 0.15411 0.15579 0.15696 0.15969 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16021 0.16059 0.16158 0.17407 0.17733 Eigenvalues --- 0.18925 0.19517 0.21098 0.22014 0.22099 Eigenvalues --- 0.22723 0.22904 0.23197 0.23573 0.24013 Eigenvalues --- 0.24446 0.24650 0.24833 0.24943 0.24976 Eigenvalues --- 0.25056 0.25196 0.25520 0.25957 0.27033 Eigenvalues --- 0.27818 0.29339 0.30075 0.30560 0.31085 Eigenvalues --- 0.33163 0.33924 0.34250 0.34550 0.34616 Eigenvalues --- 0.34712 0.34770 0.34927 0.35398 0.35477 Eigenvalues --- 0.35494 0.35526 0.35540 0.35580 0.35621 Eigenvalues --- 0.35753 0.35796 0.36107 0.36244 0.37052 Eigenvalues --- 0.38974 0.39311 0.40104 0.42250 0.42549 Eigenvalues --- 0.43110 0.43877 0.45816 0.46058 0.46558 Eigenvalues --- 0.46814 0.46969 0.47242 0.47426 0.47736 Eigenvalues --- 0.48059 0.49689 0.49972 0.50961 0.52332 Eigenvalues --- 0.53184 0.53645 0.54140 0.56103 0.60159 Eigenvalues --- 0.64800 0.68013 1.30097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.72819779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39521606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.598316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963099 7.946569 6.664043 2 9 0 -2.012792 10.802611 2.890049 3 9 0 2.349001 9.531858 -0.058548 4 8 0 1.107092 8.410660 4.440568 5 7 0 1.134640 11.169504 5.058009 6 7 0 2.181885 10.899913 5.862984 7 7 0 2.704146 12.552674 4.414222 8 7 0 -0.482823 7.355911 6.490469 9 7 0 3.712376 4.226263 12.040508 10 6 0 3.095842 11.753491 5.441923 11 6 0 1.464711 12.150909 4.199201 12 6 0 -0.086673 10.392515 5.137510 13 6 0 -0.045092 9.172611 4.181973 14 6 0 -1.330085 8.307372 4.365560 15 6 0 -1.303002 7.078763 3.446458 16 6 0 -1.462941 7.860300 5.798204 17 6 0 -2.194761 7.255500 8.035254 18 6 0 -0.875922 7.013157 7.769430 19 6 0 2.937998 4.699442 11.321361 20 6 0 0.107565 6.424893 8.696871 21 6 0 -0.142884 6.373009 10.074343 22 6 0 0.779665 5.805087 10.938675 23 6 0 1.975800 5.286739 10.428233 24 6 0 2.242409 5.340780 9.055901 25 6 0 1.310249 5.907789 8.199578 26 6 0 0.060309 9.664761 2.743496 27 6 0 1.174500 9.354243 1.964882 28 6 0 1.264614 9.844101 0.671038 29 6 0 0.284938 10.642487 0.103241 30 6 0 -0.831519 10.958353 0.871043 31 6 0 -0.921442 10.467652 2.162804 32 1 0 4.075711 11.805802 5.894774 33 1 0 0.778450 12.534913 3.456729 34 1 0 0.975858 7.977048 5.303254 35 1 0 -2.195561 8.927401 4.118240 36 1 0 -2.751311 7.050771 8.937724 37 1 0 -1.056928 6.793892 10.479196 38 1 0 0.584556 5.768039 12.004345 39 1 0 3.171446 4.937891 8.668697 40 1 0 1.505899 5.947197 7.134305 41 1 0 1.965236 8.737816 2.372447 42 1 0 0.398074 11.004565 -0.911460 43 1 0 -1.631144 11.579018 0.484315 44 1 0 -0.934616 11.038101 4.903012 45 1 0 -0.171766 10.052273 6.171077 46 1 0 -0.414800 6.478777 3.655097 47 1 0 -2.190624 6.464192 3.610643 48 1 0 -1.282543 7.385398 2.398284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827327 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661081 4.226015 4.800153 0.000000 5 N 5.455100 3.839399 5.507787 2.827228 0.000000 6 N 5.986217 5.142288 6.079807 3.061834 1.348105 7 N 7.641699 5.256931 5.408986 4.439320 2.188829 8 N 2.555538 5.213785 7.459463 2.800431 4.383106 9 N 9.343930 12.639493 13.281388 9.058464 10.178832 10 C 7.259270 5.789160 5.979014 4.016511 2.082005 11 C 6.584636 3.952823 5.076399 3.765052 1.345234 12 C 4.072687 2.988175 5.802780 2.416310 1.449703 13 C 4.022265 2.863181 4.882905 1.405335 2.479272 14 C 2.842523 2.978160 5.882837 2.440517 3.840072 15 C 3.723152 3.831505 5.624933 2.927585 5.027262 16 C 1.734241 4.173355 7.185162 2.958233 4.271551 17 C 1.717015 6.252059 9.557050 5.015814 5.938714 18 C 2.539577 6.281783 8.832963 4.119063 5.354381 19 C 8.188857 11.525884 12.377459 8.029363 9.183865 20 C 3.984578 7.574926 9.556915 4.801920 6.066921 21 C 4.696791 8.644767 10.902444 6.119957 7.057056 22 C 6.071796 9.876914 11.717105 7.008681 7.967761 23 C 6.755482 10.156668 11.319579 6.809234 8.009605 24 C 6.293523 9.271248 10.032431 5.658127 7.154321 25 C 4.977550 7.949401 9.077969 4.520596 6.130738 26 C 5.240598 2.369373 3.620390 2.355542 2.962333 27 C 6.417429 3.621123 2.346331 2.650267 3.586670 28 C 7.575638 4.072363 1.343759 4.035954 4.584660 29 C 7.801400 3.615453 2.349474 4.946654 5.054648 30 C 6.868284 2.344365 3.607595 4.794837 4.630448 31 C 5.548457 1.353561 4.062747 3.678908 3.619707 32 H 8.064137 6.863281 6.602605 4.738608 3.123291 33 H 6.733421 3.333621 4.882841 4.252694 2.134318 34 H 4.167501 4.768584 5.749076 0.974407 3.205797 35 H 2.834124 2.249059 6.201932 3.358337 4.123158 36 H 2.452944 7.155144 10.634937 6.079555 6.864165 37 H 4.417866 8.635893 11.407929 6.615281 7.303302 38 H 6.771313 10.731426 12.759035 8.029147 8.816462 39 H 7.120634 9.729544 9.896755 5.847971 7.484561 40 H 4.918392 7.346423 8.080702 3.672046 5.632170 41 H 6.582731 4.511761 2.586023 2.262867 3.716886 42 H 8.833859 4.506055 2.588907 5.989595 6.017001 43 H 7.290941 2.556564 4.508560 5.760934 5.360591 44 H 4.095552 2.295634 6.137425 3.359445 2.079210 45 H 3.531082 3.836342 6.740425 2.706480 2.047883 46 H 4.207375 4.672731 5.545364 2.581722 5.135353 47 H 3.481008 4.401450 6.594068 3.918219 5.940725 48 H 4.619078 3.528802 4.881744 3.306424 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478208 6.440024 0.000000 9 N 9.221811 11.336044 7.628718 0.000000 10 C 1.319547 1.359518 5.765847 10.028988 0.000000 11 C 2.201706 1.320549 5.659930 11.372692 2.088753 12 C 2.435184 3.602514 3.347894 10.005340 3.474669 13 C 3.281585 4.363150 2.970043 10.017060 4.256041 14 C 4.614919 5.856618 2.477573 10.049214 5.711665 15 C 5.708347 6.852555 3.164728 10.351254 6.721963 16 C 4.746388 6.426383 1.301641 8.885747 6.005528 17 C 6.095534 8.072869 2.308068 7.753232 7.412676 18 C 5.300150 7.400038 1.381214 6.860128 6.607796 19 C 8.295265 10.461191 6.488171 1.157900 9.184351 20 C 5.688543 7.914102 2.466488 5.385959 6.922314 21 C 6.605524 8.850469 3.731730 4.830876 7.803732 22 C 7.327080 9.581339 4.877035 3.508207 8.423922 23 C 7.238210 9.460054 5.082547 2.596101 8.242370 24 C 6.411110 8.588935 4.250775 3.508679 7.410266 25 C 5.580387 7.773440 2.869359 4.832234 6.705612 26 C 3.969622 4.256905 4.434590 11.373183 4.567140 27 C 4.312670 4.309182 5.217373 11.586856 4.640880 28 C 5.377028 4.839426 6.565851 12.915746 5.455320 29 C 6.069540 5.299616 7.224106 13.979041 6.134903 30 C 5.831252 5.253275 6.684094 13.810321 6.078598 31 C 4.848589 4.749851 5.348270 12.569655 5.342712 32 H 2.099577 2.151986 6.398173 9.764808 1.080719 33 H 3.230003 2.150677 6.133225 12.301335 3.149908 34 H 3.211065 4.971289 1.980667 8.182146 4.333022 35 H 5.108519 6.102240 3.321223 10.943800 6.143115 36 H 6.971825 8.971902 3.350852 7.706126 8.278007 37 H 6.975580 9.170232 4.068834 5.637081 8.198612 38 H 8.161121 10.398745 5.836392 3.487354 9.230253 39 H 6.663105 8.735208 4.893382 3.488284 7.541233 40 H 5.157772 7.243409 2.520718 5.648095 6.253409 41 H 4.111624 4.389530 4.986056 10.811013 4.449073 42 H 7.006143 6.006455 8.299229 14.989445 6.942933 43 H 6.628005 5.931855 7.431497 14.702442 6.852205 44 H 3.263928 3.971579 4.035177 10.905940 4.128777 45 H 2.520533 4.196358 2.732971 9.136694 3.755406 46 H 5.582471 6.869958 2.968724 9.613663 6.583309 47 H 6.623254 7.853288 3.464844 10.531684 7.699156 48 H 6.029778 6.830698 4.169700 11.309369 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755138 2.547508 1.559983 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434822 2.956813 2.518860 1.506650 2.483362 17 C 7.216098 4.762543 4.810838 3.914173 4.677982 18 C 6.679941 4.355455 4.268884 3.669822 4.344513 19 C 10.412498 8.933070 8.937501 8.922828 9.255341 20 C 7.406628 5.333742 5.287491 4.936681 5.475771 21 C 8.395581 6.366468 6.524366 6.143403 6.765561 22 C 9.282201 7.446379 7.594304 7.342909 7.879915 23 C 9.283258 7.636393 7.628877 7.537181 7.918779 24 C 8.400608 6.804296 6.608385 6.600203 6.859764 25 C 7.416430 5.607176 5.351370 5.237276 5.549091 26 C 3.205052 2.506498 1.523988 2.531164 3.006686 27 C 3.591343 3.568492 2.536906 3.623830 3.675717 28 C 4.220111 4.698521 3.806953 4.769014 4.684304 29 C 4.521514 5.054151 4.348047 5.121369 5.137975 30 C 4.215625 4.367803 3.843124 4.414512 4.680415 31 C 3.560055 3.090527 2.553852 3.112222 3.643888 32 H 3.132314 4.460524 5.181545 6.618167 7.567675 33 H 1.081516 2.857154 3.536846 4.810820 5.839702 34 H 4.345001 2.644036 1.931057 2.511127 3.073729 35 H 4.878027 2.762766 2.165341 1.093001 2.159957 36 H 8.138787 5.719194 5.868815 4.950113 5.679118 37 H 8.631028 6.513455 6.807138 6.304108 7.042805 38 H 10.121066 8.306007 8.554359 8.274364 8.861055 39 H 8.655460 7.268945 6.957706 7.080550 7.202486 40 H 6.863132 5.126825 4.639519 4.612937 4.771853 41 H 3.903429 3.820200 2.739498 3.875167 3.819337 42 H 5.345154 6.099149 5.430977 6.173194 6.107130 43 H 4.869471 5.044343 4.688180 5.085112 5.397616 44 H 2.736871 1.091228 2.188882 2.811073 4.234810 45 H 3.312194 1.091452 2.178620 2.765189 4.188676 46 H 6.000141 4.197924 2.769661 2.164779 1.091978 47 H 6.785767 4.710590 3.502179 2.169733 1.092029 48 H 5.787988 4.239837 2.811932 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715925 3.024379 2.501950 3.721252 1.401016 22 C 5.973075 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539872 4.939266 3.765081 2.455090 2.421107 25 C 4.155657 3.758780 2.487209 3.722257 1.400409 26 C 3.861038 6.236392 5.759128 10.320623 6.778027 27 C 4.886954 7.253004 6.586175 10.598150 7.418835 28 C 6.137007 8.538138 7.936203 11.945589 8.800212 29 C 6.574819 8.974264 8.560963 12.969376 9.574447 30 C 5.854361 8.178965 7.946968 12.751171 9.092729 31 C 4.506399 6.813584 6.585580 11.491156 7.752211 32 H 6.800954 8.037769 7.141600 9.013467 7.249284 33 H 5.688440 7.594411 7.199037 11.309761 8.077222 34 H 2.491254 4.247033 3.231130 7.128135 3.831417 35 H 2.120782 4.258903 4.328623 9.803775 5.703578 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818066 2.735068 2.724641 4.588616 2.160761 38 H 6.861923 5.068612 4.649496 2.673397 3.405637 39 H 6.185285 5.879519 4.636442 2.673570 3.405780 40 H 3.776128 4.027189 2.685652 4.597742 2.150614 41 H 4.925266 7.181241 6.338301 9.865991 6.985620 42 H 7.639985 10.041015 9.639101 13.994559 10.647902 43 H 6.488033 8.719355 8.630779 13.625240 9.850593 44 H 3.343488 5.070205 4.941658 9.816870 6.063101 45 H 2.571169 3.922958 3.505253 8.052879 4.428944 46 H 2.756831 4.791382 4.174438 8.554466 5.069048 47 H 2.695193 4.494816 4.396057 9.427209 5.581481 48 H 3.437664 5.711781 5.399363 10.229791 6.521285 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038547 9.087107 9.049385 7.956433 6.741367 27 C 8.739943 9.658228 9.424170 8.217716 7.125160 28 C 10.121841 11.044147 10.792506 9.567754 8.495619 29 C 10.855153 11.876524 11.753659 10.587252 9.435004 30 C 10.305354 11.424066 11.462466 10.392211 9.154387 31 C 8.942298 10.082122 10.176108 9.154755 7.887676 32 H 8.048638 8.503731 8.213407 7.426320 6.909882 33 H 9.089044 10.063304 10.127761 9.233063 8.166774 34 H 5.156337 6.042671 5.873930 4.757775 3.575240 35 H 6.798056 8.069644 8.394682 7.545855 6.169772 36 H 2.924919 4.245389 5.261084 5.279704 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328005 9.131634 8.763887 7.502348 6.511030 42 H 11.934480 12.946269 12.797319 11.611560 10.479513 43 H 11.012995 12.183756 12.307896 11.286811 10.016981 44 H 7.009464 8.170216 8.489803 7.733010 6.498221 45 H 5.364075 6.455525 6.741345 6.028981 4.846435 46 H 6.425873 7.411552 7.280885 6.125723 4.894295 47 H 6.780927 7.934550 8.076200 7.110884 5.798622 48 H 7.825959 8.926833 8.916347 7.805742 6.523872 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465457 6.248036 7.018911 7.073680 33 H 3.043386 3.535410 3.903446 3.882101 3.429768 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021415 4.065668 36 H 7.287429 8.326975 9.605646 10.008363 9.166577 37 H 8.326534 9.166690 10.530588 11.147768 10.474261 38 H 10.060944 10.677064 12.063192 12.864147 12.365073 39 H 8.193320 8.272430 9.574417 10.688376 10.633584 40 H 5.932050 6.200058 7.551020 8.542386 8.354859 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034075 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347722 3.694727 4.801088 5.517408 5.290673 47 H 4.007778 4.731277 5.657184 5.990695 5.435997 48 H 2.667943 3.178246 3.939112 4.281688 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972783 4.165045 0.000000 34 H 4.434555 4.961688 4.921662 0.000000 35 H 2.796333 7.125315 4.721915 3.516437 0.000000 36 H 7.805321 8.858786 8.519175 5.287642 5.201733 37 H 9.092702 8.513527 9.254349 5.685284 6.805153 38 H 11.009555 9.271979 10.903665 7.066644 8.938751 39 H 9.468718 7.461940 9.518707 5.038183 8.088734 40 H 7.144390 6.516412 7.579693 2.784598 5.628417 41 H 3.371823 5.125762 4.123357 3.185477 4.516189 42 H 3.388289 7.777649 4.644106 6.937028 6.028219 43 H 2.134511 7.867190 3.943998 6.556891 4.533767 44 H 2.798986 5.164914 2.695696 3.630449 2.580872 45 H 4.098878 4.603506 3.799224 2.525217 3.094385 46 H 4.288910 7.318336 6.175757 2.625865 3.062903 47 H 4.442381 8.544999 6.759641 3.896187 2.514971 48 H 3.112255 7.776651 5.646725 3.726832 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305007 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753319 4.298054 4.959663 2.479336 0.000000 41 H 8.258014 8.867451 10.173460 7.452324 5.538397 42 H 11.070571 12.230856 13.938221 11.673712 9.567580 43 H 9.655046 11.096161 13.091519 11.582467 9.261793 44 H 5.956348 7.008716 8.972757 8.261519 6.070592 45 H 4.828809 5.473613 7.276929 6.600915 4.538063 46 H 5.804534 6.861483 8.438827 6.353871 4.009558 47 H 5.388529 6.969289 8.867947 7.527636 5.133007 48 H 6.710703 8.105672 9.918584 8.071332 5.680997 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505843 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523211 6.480507 6.127463 4.755517 4.377110 47 H 4.896291 6.911278 6.020663 4.916139 4.848292 48 H 3.518205 5.184327 4.622905 4.442630 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722532 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8987792673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000057 0.000026 -0.000024 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2558 2512. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2035 58. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 0.000000031 -0.000003116 -0.000001266 2 9 -0.000001006 -0.000001278 -0.000000260 3 9 0.000001104 0.000002982 0.000000929 4 8 0.000000620 0.000000911 0.000000303 5 7 -0.000002489 0.000000866 0.000001115 6 7 -0.000001932 0.000001298 0.000001254 7 7 -0.000002808 0.000001986 0.000001877 8 7 0.000000527 -0.000000758 -0.000000738 9 7 0.000001249 0.000001274 0.000000126 10 6 -0.000002651 0.000002614 0.000001589 11 6 -0.000002705 0.000001091 0.000001275 12 6 -0.000001063 -0.000000209 0.000000133 13 6 -0.000000461 -0.000000267 0.000000112 14 6 0.000000865 -0.000000684 -0.000000565 15 6 0.000001626 -0.000000910 -0.000000886 16 6 0.000000562 -0.000001843 -0.000000680 17 6 0.000000039 -0.000002836 -0.000001163 18 6 0.000000424 -0.000001478 -0.000000772 19 6 0.000001001 0.000000801 -0.000000167 20 6 0.000000529 -0.000000954 -0.000000528 21 6 0.000000174 -0.000001556 -0.000000587 22 6 0.000000343 -0.000000966 -0.000000589 23 6 0.000001091 0.000000091 -0.000000060 24 6 0.000001265 0.000000799 -0.000000087 25 6 0.000001437 0.000000046 -0.000000338 26 6 0.000000092 0.000000448 -0.000000003 27 6 0.000000543 0.000001432 0.000000614 28 6 0.000000456 0.000002023 0.000000552 29 6 0.000000247 0.000001258 0.000000428 30 6 -0.000000418 0.000000116 0.000000330 31 6 -0.000000507 -0.000000215 -0.000000179 32 1 -0.000002891 0.000002953 0.000002109 33 1 -0.000002616 0.000000997 0.000001111 34 1 0.000000510 0.000000527 0.000000076 35 1 0.000000163 -0.000001756 -0.000000759 36 1 -0.000000003 -0.000003388 -0.000001412 37 1 -0.000000326 -0.000002368 -0.000000883 38 1 -0.000000025 -0.000001359 -0.000000567 39 1 0.000001889 0.000001604 0.000000111 40 1 0.000001593 0.000000586 -0.000000234 41 1 0.000000860 0.000002106 0.000000622 42 1 0.000000167 0.000001585 0.000000634 43 1 -0.000000831 -0.000000421 0.000000079 44 1 -0.000001998 -0.000000950 0.000000177 45 1 -0.000001545 -0.000000610 0.000000188 46 1 0.000002414 -0.000000176 -0.000000733 47 1 0.000002420 -0.000001652 -0.000001394 48 1 0.000002032 -0.000000643 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000076 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= 4.82D-11 DEPred=-3.60D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00197 0.00285 0.00351 0.00696 Eigenvalues --- 0.00838 0.00995 0.01282 0.01385 0.01647 Eigenvalues --- 0.01755 0.01817 0.01889 0.02091 0.02102 Eigenvalues --- 0.02151 0.02159 0.02193 0.02197 0.02202 Eigenvalues --- 0.02209 0.02213 0.02225 0.02233 0.02240 Eigenvalues --- 0.02247 0.02265 0.02271 0.02284 0.02371 Eigenvalues --- 0.02476 0.02491 0.02756 0.03559 0.04387 Eigenvalues --- 0.04618 0.04802 0.05119 0.05385 0.05552 Eigenvalues --- 0.05562 0.05665 0.05969 0.06680 0.06998 Eigenvalues --- 0.07714 0.08466 0.08637 0.09447 0.12681 Eigenvalues --- 0.15080 0.15520 0.15855 0.15966 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16054 0.16208 0.17256 0.17773 Eigenvalues --- 0.18938 0.19587 0.20993 0.21874 0.22020 Eigenvalues --- 0.22575 0.22917 0.23189 0.23585 0.23994 Eigenvalues --- 0.24477 0.24645 0.24841 0.24945 0.24984 Eigenvalues --- 0.25071 0.25160 0.25572 0.25947 0.26709 Eigenvalues --- 0.28053 0.29334 0.30044 0.30566 0.31243 Eigenvalues --- 0.33175 0.33945 0.34423 0.34564 0.34630 Eigenvalues --- 0.34711 0.34820 0.34969 0.35410 0.35481 Eigenvalues --- 0.35496 0.35526 0.35540 0.35578 0.35618 Eigenvalues --- 0.35759 0.35799 0.36115 0.36281 0.37133 Eigenvalues --- 0.38928 0.39317 0.40025 0.42198 0.42548 Eigenvalues --- 0.43068 0.43840 0.45815 0.46103 0.46536 Eigenvalues --- 0.46840 0.46979 0.47318 0.47508 0.47759 Eigenvalues --- 0.48052 0.49794 0.50203 0.51008 0.52274 Eigenvalues --- 0.53004 0.53618 0.54136 0.56051 0.60120 Eigenvalues --- 0.64837 0.68175 1.30009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.19784409D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47861 0.52139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 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-0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000027 0.000004 NO Predicted change in Energy=-3.528213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.946519 6.664027 2 9 0 -2.012786 10.802627 2.890058 3 9 0 2.348991 9.531850 -0.058552 4 8 0 1.107084 8.410647 4.440562 5 7 0 1.134653 11.169489 5.058017 6 7 0 2.181898 10.899882 5.862987 7 7 0 2.704173 12.552641 4.414226 8 7 0 -0.482827 7.355919 6.490469 9 7 0 3.712396 4.226323 12.040520 10 6 0 3.095863 11.753451 5.441925 11 6 0 1.464732 12.150891 4.199209 12 6 0 -0.086666 10.392509 5.137514 13 6 0 -0.045096 9.172607 4.181973 14 6 0 -1.330094 8.307379 4.365560 15 6 0 -1.303028 7.078776 3.446448 16 6 0 -1.462950 7.860294 5.798201 17 6 0 -2.194777 7.255453 8.035238 18 6 0 -0.875929 7.013143 7.769424 19 6 0 2.938013 4.699490 11.321370 20 6 0 0.107563 6.424894 8.696868 21 6 0 -0.142897 6.372996 10.074337 22 6 0 0.779658 5.805088 10.938673 23 6 0 1.975809 5.286771 10.428238 24 6 0 2.242428 5.340827 9.055909 25 6 0 1.310263 5.907820 8.199581 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174493 9.354237 1.964879 28 6 0 1.264607 9.844100 0.671037 29 6 0 0.284938 10.642496 0.103245 30 6 0 -0.831516 10.958369 0.871051 31 6 0 -0.921440 10.467662 2.162810 32 1 0 4.075735 11.805750 5.894772 33 1 0 0.778474 12.534906 3.456740 34 1 0 0.975852 7.977039 5.303250 35 1 0 -2.195566 8.927417 4.118249 36 1 0 -2.751330 7.050703 8.937701 37 1 0 -1.056953 6.793856 10.479186 38 1 0 0.584541 5.768029 12.004341 39 1 0 3.171478 4.937962 8.668710 40 1 0 1.505922 5.947241 7.134311 41 1 0 1.965224 8.737802 2.372441 42 1 0 0.398075 11.004577 -0.911455 43 1 0 -1.631136 11.579041 0.484328 44 1 0 -0.934605 11.038102 4.903019 45 1 0 -0.171762 10.052263 6.171080 46 1 0 -0.414826 6.478784 3.655074 47 1 0 -2.190651 6.464208 3.610637 48 1 0 -1.282577 7.385418 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827352 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455137 3.839401 5.507790 2.827228 0.000000 6 N 5.986251 5.142289 6.079808 3.061831 1.348105 7 N 7.641737 5.256932 5.408981 4.439313 2.188829 8 N 2.555538 5.213782 7.459460 2.800426 4.383090 9 N 9.343930 12.639479 13.281379 9.058453 10.178785 10 C 7.259305 5.789161 5.979011 4.016504 2.082005 11 C 6.584674 3.952824 5.076398 3.765048 1.345234 12 C 4.072724 2.988175 5.802781 2.416310 1.449703 13 C 4.022280 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723129 3.831500 5.624930 2.927589 5.027262 16 C 1.734242 4.173361 7.185161 2.958233 4.271555 17 C 1.717015 6.252075 9.557052 5.015820 5.938739 18 C 2.539577 6.281787 8.832961 4.119063 5.354380 19 C 8.188857 11.525871 12.377450 8.029353 9.183822 20 C 3.984578 7.574923 9.556911 4.801916 6.066904 21 C 4.696790 8.644766 10.902445 6.119959 7.057050 22 C 6.071796 9.876910 11.717104 7.008680 7.967744 23 C 6.755482 10.156658 11.319573 6.809225 8.009569 24 C 6.293523 9.271236 10.032419 5.658111 7.154271 25 C 4.977550 7.949391 9.077958 4.520581 6.130695 26 C 5.240611 2.369373 3.620390 2.355542 2.962335 27 C 6.417436 3.621123 2.346331 2.650266 3.586673 28 C 7.575645 4.072362 1.343759 4.035953 4.584663 29 C 7.801411 3.615453 2.349474 4.946654 5.054651 30 C 6.868299 2.344365 3.607595 4.794837 4.630450 31 C 5.548474 1.353561 4.062747 3.678909 3.619709 32 H 8.064171 6.863282 6.602601 4.738600 3.123292 33 H 6.733461 3.333624 4.882843 4.252693 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205791 35 H 2.834128 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155163 10.634940 6.079561 6.864198 37 H 4.417865 8.635897 11.407935 6.615289 7.303313 38 H 6.771312 10.731423 12.759037 8.029149 8.816451 39 H 7.120635 9.729528 9.896737 5.847949 7.484497 40 H 4.918394 7.346411 8.080685 3.672019 5.632115 41 H 6.582734 4.511761 2.586023 2.262866 3.716889 42 H 8.833870 4.506055 2.588907 5.989595 6.017003 43 H 7.290958 2.556563 4.508561 5.760934 5.360593 44 H 4.095594 2.295634 6.137425 3.359446 2.079210 45 H 3.531122 3.836342 6.740426 2.706481 2.047882 46 H 4.207355 4.672724 5.545351 2.581723 5.135352 47 H 3.480969 4.401449 6.594067 3.918221 5.940725 48 H 4.619057 3.528792 4.881747 3.306434 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440006 0.000000 9 N 9.221753 11.335979 7.628718 0.000000 10 C 1.319547 1.359518 5.765827 10.028919 0.000000 11 C 2.201706 1.320549 5.659913 11.372640 2.088753 12 C 2.435184 3.602513 3.347881 10.005309 3.474669 13 C 3.281583 4.363147 2.970036 10.017047 4.256038 14 C 4.614916 5.856614 2.477574 10.049215 5.711661 15 C 5.708346 6.852550 3.164743 10.351281 6.721960 16 C 4.746389 6.426385 1.301641 8.885747 6.005529 17 C 6.095557 8.072895 2.308068 7.753232 7.412701 18 C 5.300147 7.400036 1.381214 6.860128 6.607792 19 C 8.295211 10.461133 6.488171 1.157900 9.184289 20 C 5.688521 7.914081 2.466488 5.385958 6.922291 21 C 6.605516 8.850462 3.731729 4.830876 7.803724 22 C 7.327059 9.581317 4.877035 3.508207 8.423899 23 C 7.238164 9.460006 5.082547 2.596101 8.242317 24 C 6.411046 8.588869 4.250775 3.508679 7.410194 25 C 5.580332 7.773386 2.869360 4.832234 6.705553 26 C 3.969622 4.256902 4.434586 11.373171 4.567138 27 C 4.312671 4.309177 5.217369 11.586845 4.640877 28 C 5.377029 4.839422 6.565848 12.915735 5.455317 29 C 6.069541 5.299614 7.224104 13.979029 6.134901 30 C 5.831253 5.253274 6.684092 13.810308 6.078598 31 C 4.848590 4.749850 5.348267 12.569642 5.342712 32 H 2.099577 2.151986 6.398150 9.764729 1.080719 33 H 3.230004 2.150677 6.133213 12.301289 3.149908 34 H 3.211054 4.971277 1.980662 8.182136 4.333009 35 H 5.108514 6.102236 3.321221 10.943796 6.143110 36 H 6.971857 8.971937 3.350852 7.706125 8.278041 37 H 6.975593 9.170246 4.068833 5.637081 8.198626 38 H 8.161109 10.398733 5.836391 3.487355 9.230240 39 H 6.663021 8.735121 4.893383 3.488283 7.541137 40 H 5.157700 7.243340 2.520720 5.648095 6.253332 41 H 4.111624 4.389524 4.986051 10.811004 4.449069 42 H 7.006143 6.006452 8.299227 14.989433 6.942932 43 H 6.628006 5.931855 7.431494 14.702428 6.852205 44 H 3.263929 3.971581 4.035166 10.905909 4.128779 45 H 2.520535 4.196359 2.732955 9.136661 3.755407 46 H 5.582469 6.869949 2.968746 9.613700 6.583303 47 H 6.623252 7.853284 3.464858 10.531715 7.699152 48 H 6.029782 6.830697 4.169713 11.309399 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956819 2.518862 1.506650 2.483361 17 C 7.216124 4.762567 4.810848 3.914174 4.677972 18 C 6.679940 4.355456 4.268884 3.669823 4.344518 19 C 10.412450 8.933041 8.937488 8.922829 9.255366 20 C 7.406611 5.333731 5.287485 4.936682 5.475786 21 C 8.395576 6.366464 6.524365 6.143404 6.765570 22 C 9.282183 7.446368 7.594300 7.342910 7.879930 23 C 9.283219 7.636368 7.628866 7.537183 7.918802 24 C 8.400554 6.804262 6.608369 6.600205 6.859793 25 C 7.416386 5.607147 5.351355 5.237278 5.549117 26 C 3.205051 2.506499 1.523988 2.531164 3.006683 27 C 3.591343 3.568493 2.536906 3.623829 3.675714 28 C 4.220110 4.698522 3.806954 4.769013 4.684301 29 C 4.521513 5.054151 4.348047 5.121370 5.137971 30 C 4.215626 4.367803 3.843125 4.414513 4.680410 31 C 3.560055 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536847 4.810821 5.839701 34 H 4.344992 2.644032 1.931056 2.511130 3.073740 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138821 5.719224 5.868827 4.950113 5.679104 37 H 8.631039 6.513464 6.807143 6.304108 7.042807 38 H 10.121055 8.306001 8.554358 8.274364 8.861067 39 H 8.655390 7.268901 6.957685 7.080553 7.202521 40 H 6.863075 5.126787 4.639498 4.612941 4.771886 41 H 3.903428 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099150 5.430978 6.173195 6.107126 43 H 4.869472 5.044343 4.688180 5.085112 5.397611 44 H 2.736872 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000135 4.197923 2.769658 2.164778 1.091979 47 H 6.785765 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455090 2.421107 25 C 4.155657 3.758780 2.487209 3.722257 1.400410 26 C 3.861040 6.236400 5.759129 10.320612 6.778023 27 C 4.886954 7.253008 6.586174 10.598141 7.418831 28 C 6.137007 8.538143 7.936202 11.945580 8.800209 29 C 6.574822 8.974272 8.560964 12.969366 9.574444 30 C 5.854364 8.178975 7.946970 12.751159 9.092726 31 C 4.506403 6.813595 6.585582 11.491144 7.752208 32 H 6.800954 8.037792 7.141595 9.013396 7.249257 33 H 5.688446 7.594438 7.199039 11.309719 8.077209 34 H 2.491256 4.247038 3.231130 7.128125 3.831412 35 H 2.120782 4.258904 4.328622 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735068 2.724641 4.588616 2.160761 38 H 6.861922 5.068611 4.649495 2.673397 3.405637 39 H 6.185286 5.879519 4.636442 2.673570 3.405780 40 H 3.776130 4.027190 2.685653 4.597742 2.150615 41 H 4.925264 7.181242 6.338299 9.865983 6.985615 42 H 7.639987 10.041022 9.639102 13.994549 10.647899 43 H 6.488037 8.719366 8.630782 13.625228 9.850590 44 H 3.343495 5.070232 4.941661 9.816842 6.063092 45 H 2.571174 3.922986 3.505254 8.052848 4.428931 46 H 2.756832 4.791375 4.174449 8.554502 5.069070 47 H 2.695188 4.494795 4.396059 9.427238 5.581494 48 H 3.437663 5.711772 5.399368 10.229818 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038547 9.087105 9.049376 7.956419 6.741355 27 C 8.739944 9.658226 9.424162 8.217703 7.125148 28 C 10.121842 11.044145 10.792498 9.567741 8.495608 29 C 10.855153 11.876521 11.753651 10.587239 9.434993 30 C 10.305354 11.424062 11.462457 10.392199 9.154376 31 C 8.942298 10.082118 10.176098 9.154742 7.887665 32 H 8.048629 8.503705 8.213348 7.426238 6.909815 33 H 9.089040 10.063288 10.127727 9.233018 8.166738 34 H 5.156339 6.042670 5.873922 4.757759 3.575225 35 H 6.798052 8.069640 8.394679 7.545853 6.169771 36 H 2.924920 4.245389 5.261084 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328007 9.131633 8.763880 7.502334 6.511016 42 H 11.934481 12.946267 12.797311 11.611547 10.479504 43 H 11.012995 12.183752 12.307886 11.286798 10.016971 44 H 7.009461 8.170205 8.489779 7.732978 6.498195 45 H 5.364071 6.455512 6.741318 6.028944 4.846402 46 H 6.425891 7.411577 7.280918 6.125761 4.894331 47 H 6.780932 7.934563 8.076226 7.110918 5.798653 48 H 7.825969 8.926849 8.916371 7.805772 6.523899 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465453 6.248033 7.018908 7.073679 33 H 3.043388 3.535412 3.903448 3.882103 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065672 36 H 7.287439 8.326980 9.605652 10.008372 9.166590 37 H 8.326539 9.166696 10.530594 11.147773 10.474266 38 H 10.060944 10.677065 12.063193 12.864147 12.365072 39 H 8.193301 8.272411 9.574399 10.688359 10.633567 40 H 5.932033 6.200040 7.551003 8.542371 8.354845 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916487 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347712 3.694716 4.801075 5.517396 5.290661 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178250 3.939114 4.281685 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961673 4.921657 0.000000 35 H 2.796336 7.125310 4.721915 3.516438 0.000000 36 H 7.805335 8.858820 8.519210 5.287648 5.201735 37 H 9.092707 8.513543 9.254361 5.685291 6.805148 38 H 11.009553 9.271965 10.903656 7.066645 8.938746 39 H 9.468701 7.461831 9.518648 5.038163 8.088734 40 H 7.144376 6.516327 7.579647 2.784572 5.628418 41 H 3.371822 5.125756 4.123358 3.185476 4.516190 42 H 3.388289 7.777646 4.644108 6.937029 6.028224 43 H 2.134511 7.867190 3.944000 6.556891 4.533771 44 H 2.798986 5.164916 2.695698 3.630445 2.580867 45 H 4.098878 4.603508 3.799225 2.525213 3.094378 46 H 4.288900 7.318329 6.175752 2.625878 3.062902 47 H 4.442381 8.544994 6.759642 3.896195 2.514974 48 H 3.112249 7.776652 5.646725 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867457 10.173463 7.452305 5.538375 42 H 11.070580 12.230862 13.938221 11.673695 9.567566 43 H 9.655061 11.096165 13.091516 11.582450 9.261781 44 H 5.956382 7.008725 8.972750 8.261480 6.070560 45 H 4.828843 5.473624 7.276922 6.600870 4.538022 46 H 5.804523 6.861494 8.438849 6.353916 4.009600 47 H 5.388502 6.969283 8.867955 7.527679 5.133048 48 H 6.710689 8.105674 9.918597 8.071368 5.681030 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480494 6.127452 4.755514 4.377113 47 H 4.896290 6.911278 6.020663 4.916138 4.848290 48 H 3.518212 5.184325 4.622896 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990729244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000032 -0.000013 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2257 855. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000202 -0.000002992 -0.000001287 2 9 -0.000001008 -0.000001334 -0.000000274 3 9 0.000001107 0.000003013 0.000000937 4 8 0.000000418 0.000000896 0.000000256 5 7 -0.000002059 0.000000869 0.000000763 6 7 -0.000001964 0.000001353 0.000001358 7 7 -0.000003178 0.000002219 0.000001763 8 7 0.000000629 -0.000001024 -0.000000732 9 7 0.000001314 0.000001152 0.000000190 10 6 -0.000002682 0.000002280 0.000001799 11 6 -0.000002508 0.000001354 0.000001172 12 6 -0.000001572 -0.000000356 0.000000287 13 6 -0.000000049 -0.000000018 -0.000000019 14 6 0.000000551 -0.000001160 -0.000000583 15 6 0.000001907 -0.000000891 -0.000000951 16 6 0.000000286 -0.000001460 -0.000000915 17 6 0.000000164 -0.000002654 -0.000001221 18 6 0.000000344 -0.000001623 -0.000000484 19 6 0.000000881 0.000000930 -0.000000252 20 6 0.000000649 -0.000000964 -0.000000639 21 6 0.000000213 -0.000001506 -0.000000626 22 6 0.000000508 -0.000001002 -0.000000543 23 6 0.000001016 0.000000116 -0.000000121 24 6 0.000001363 0.000000662 0.000000073 25 6 0.000001240 0.000000120 -0.000000272 26 6 0.000000022 0.000000430 0.000000156 27 6 0.000000476 0.000001580 0.000000529 28 6 0.000000586 0.000001904 0.000000694 29 6 0.000000122 0.000001252 0.000000468 30 6 -0.000000454 0.000000149 0.000000166 31 6 -0.000000392 -0.000000309 0.000000096 32 1 -0.000002878 0.000003009 0.000002116 33 1 -0.000002578 0.000000799 0.000001192 34 1 0.000000527 0.000000582 0.000000071 35 1 0.000000148 -0.000001791 -0.000000765 36 1 0.000000027 -0.000003370 -0.000001424 37 1 -0.000000319 -0.000002323 -0.000000900 38 1 0.000000003 -0.000001335 -0.000000618 39 1 0.000001815 0.000001561 0.000000109 40 1 0.000001548 0.000000552 -0.000000244 41 1 0.000000898 0.000002117 0.000000609 42 1 0.000000157 0.000001590 0.000000608 43 1 -0.000000816 -0.000000438 0.000000036 44 1 -0.000001861 -0.000000922 0.000000181 45 1 -0.000001498 -0.000000577 0.000000201 46 1 0.000002315 -0.000000180 -0.000000758 47 1 0.000002366 -0.000001647 -0.000001383 48 1 0.000002013 -0.000000614 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 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 0.000000421 RMS 0.000000084 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= -5.59D-11 DEPred=-3.53D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00257 0.00342 0.00460 0.00694 Eigenvalues --- 0.00825 0.01031 0.01253 0.01334 0.01638 Eigenvalues --- 0.01732 0.01811 0.01893 0.02098 0.02107 Eigenvalues --- 0.02152 0.02159 0.02192 0.02197 0.02202 Eigenvalues --- 0.02211 0.02213 0.02222 0.02233 0.02239 Eigenvalues --- 0.02243 0.02267 0.02270 0.02288 0.02373 Eigenvalues --- 0.02461 0.02490 0.02758 0.03534 0.04407 Eigenvalues --- 0.04649 0.04882 0.05114 0.05354 0.05540 Eigenvalues --- 0.05572 0.05662 0.05942 0.06716 0.06992 Eigenvalues --- 0.07746 0.08491 0.08645 0.09430 0.12710 Eigenvalues --- 0.15264 0.15550 0.15763 0.15969 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16020 0.16056 0.16175 0.17469 0.17752 Eigenvalues --- 0.19057 0.19496 0.21075 0.22020 0.22066 Eigenvalues --- 0.22908 0.22955 0.23238 0.23574 0.24021 Eigenvalues --- 0.24500 0.24648 0.24867 0.24919 0.24976 Eigenvalues --- 0.25070 0.25170 0.25568 0.25965 0.26744 Eigenvalues --- 0.27972 0.29332 0.30060 0.30532 0.31030 Eigenvalues --- 0.33181 0.33892 0.34370 0.34558 0.34618 Eigenvalues --- 0.34701 0.34798 0.34928 0.35410 0.35480 Eigenvalues --- 0.35497 0.35518 0.35543 0.35582 0.35601 Eigenvalues --- 0.35769 0.35809 0.36104 0.36254 0.37101 Eigenvalues --- 0.39037 0.39215 0.40048 0.42193 0.42548 Eigenvalues --- 0.43064 0.43835 0.45818 0.46089 0.46515 Eigenvalues --- 0.46875 0.46985 0.47304 0.47384 0.47733 Eigenvalues --- 0.48049 0.49594 0.49918 0.50653 0.52552 Eigenvalues --- 0.53052 0.53581 0.54153 0.56125 0.60194 Eigenvalues --- 0.64757 0.68233 1.30106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.40569523D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55134 0.44866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 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-0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.614833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.946541 6.664032 2 9 0 -2.012787 10.802620 2.890056 3 9 0 2.348998 9.531859 -0.058549 4 8 0 1.107089 8.410650 4.440563 5 7 0 1.134645 11.169495 5.058015 6 7 0 2.181894 10.899894 5.862982 7 7 0 2.704153 12.552662 4.414226 8 7 0 -0.482825 7.355911 6.490466 9 7 0 3.712387 4.226300 12.040517 10 6 0 3.095851 11.753471 5.441921 11 6 0 1.464715 12.150903 4.199210 12 6 0 -0.086669 10.392507 5.137514 13 6 0 -0.045093 9.172606 4.181973 14 6 0 -1.330089 8.307373 4.365558 15 6 0 -1.303014 7.078768 3.446450 16 6 0 -1.462946 7.860292 5.798200 17 6 0 -2.194770 7.255474 8.035244 18 6 0 -0.875926 7.013147 7.769425 19 6 0 2.938005 4.699471 11.321367 20 6 0 0.107563 6.424892 8.696868 21 6 0 -0.142886 6.373015 10.074341 22 6 0 0.779667 5.805101 10.938675 23 6 0 1.975804 5.286757 10.428236 24 6 0 2.242413 5.340793 9.055904 25 6 0 1.310251 5.907792 8.199578 26 6 0 0.060308 9.664761 2.743496 27 6 0 1.174498 9.354241 1.964881 28 6 0 1.264612 9.844104 0.671039 29 6 0 0.284940 10.642497 0.103246 30 6 0 -0.831515 10.958365 0.871050 31 6 0 -0.921439 10.467658 2.162809 32 1 0 4.075723 11.805776 5.894767 33 1 0 0.778452 12.534915 3.456744 34 1 0 0.975856 7.977038 5.303249 35 1 0 -2.195562 8.927407 4.118243 36 1 0 -2.751321 7.050736 8.937711 37 1 0 -1.056931 6.793896 10.479192 38 1 0 0.584558 5.768059 12.004346 39 1 0 3.171453 4.937907 8.668703 40 1 0 1.505901 5.947196 7.134305 41 1 0 1.965231 8.737809 2.372443 42 1 0 0.398077 11.004579 -0.911454 43 1 0 -1.631138 11.579035 0.484326 44 1 0 -0.934612 11.038095 4.903021 45 1 0 -0.171761 10.052261 6.171080 46 1 0 -0.414813 6.478778 3.655082 47 1 0 -2.190637 6.464198 3.610635 48 1 0 -1.282559 7.385407 2.398277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827338 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661085 4.226016 4.800152 0.000000 5 N 5.455118 3.839397 5.507788 2.827230 0.000000 6 N 5.986236 5.142285 6.079801 3.061832 1.348105 7 N 7.641717 5.256925 5.408984 4.439320 2.188829 8 N 2.555538 5.213783 7.459462 2.800429 4.383098 9 N 9.343929 12.639483 13.281385 9.058458 10.178804 10 C 7.259289 5.789155 5.979007 4.016509 2.082005 11 C 6.584652 3.952818 5.076402 3.765055 1.345234 12 C 4.072703 2.988175 5.802780 2.416310 1.449703 13 C 4.022272 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723141 3.831504 5.624933 2.927588 5.027263 16 C 1.734242 4.173358 7.185162 2.958234 4.271554 17 C 1.717015 6.252065 9.557052 5.015818 5.938725 18 C 2.539577 6.281783 8.832963 4.119064 5.354379 19 C 8.188857 11.525874 12.377455 8.029357 9.183839 20 C 3.984578 7.574922 9.556914 4.801918 6.066911 21 C 4.696791 8.644760 10.902442 6.119954 7.057041 22 C 6.071796 9.876905 11.717102 7.008677 7.967741 23 C 6.755482 10.156660 11.319577 6.809229 8.009584 24 C 6.293523 9.271244 10.032431 5.658123 7.154302 25 C 4.977549 7.949399 9.077969 4.520594 6.130724 26 C 5.240604 2.369373 3.620390 2.355542 2.962333 27 C 6.417432 3.621123 2.346331 2.650266 3.586672 28 C 7.575641 4.072362 1.343759 4.035953 4.584660 29 C 7.801405 3.615453 2.349474 4.946654 5.054647 30 C 6.868291 2.344365 3.607595 4.794837 4.630446 31 C 5.548465 1.353561 4.062747 3.678909 3.619706 32 H 8.064156 6.863276 6.602594 4.738605 3.123291 33 H 6.733435 3.333616 4.882852 4.252701 2.134318 34 H 4.167506 4.768585 5.749076 0.974407 3.205797 35 H 2.834126 2.249060 6.201934 3.358337 4.123155 36 H 2.452944 7.155152 10.634939 6.079558 6.864179 37 H 4.417866 8.635885 11.407926 6.615278 7.303289 38 H 6.771312 10.731415 12.759031 8.029143 8.816440 39 H 7.120634 9.729541 9.896755 5.847967 7.484541 40 H 4.918392 7.346424 8.080704 3.672044 5.632159 41 H 6.582733 4.511761 2.586023 2.262866 3.716889 42 H 8.833864 4.506055 2.588907 5.989595 6.017000 43 H 7.290949 2.556563 4.508561 5.760934 5.360588 44 H 4.095567 2.295634 6.137428 3.359446 2.079210 45 H 3.531102 3.836344 6.740424 2.706479 2.047882 46 H 4.207365 4.672728 5.545359 2.581723 5.135354 47 H 3.480989 4.401451 6.594069 3.918220 5.940726 48 H 4.619068 3.528799 4.881747 3.306429 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478201 6.440018 0.000000 9 N 9.221778 11.336011 7.628717 0.000000 10 C 1.319547 1.359518 5.765840 10.028952 0.000000 11 C 2.201706 1.320549 5.659923 11.372663 2.088753 12 C 2.435184 3.602513 3.347886 10.005318 3.474669 13 C 3.281583 4.363149 2.970039 10.017051 4.256039 14 C 4.614918 5.856616 2.477574 10.049214 5.711664 15 C 5.708346 6.852554 3.164736 10.351271 6.721962 16 C 4.746391 6.426385 1.301641 8.885746 6.005531 17 C 6.095547 8.072881 2.308068 7.753232 7.412690 18 C 5.300150 7.400037 1.381214 6.860127 6.607796 19 C 8.295235 10.461161 6.488171 1.157900 9.184319 20 C 5.688532 7.914092 2.466488 5.385958 6.922305 21 C 6.605511 8.850456 3.731729 4.830875 7.803720 22 C 7.327060 9.581318 4.877034 3.508206 8.423902 23 C 7.238185 9.460030 5.082547 2.596100 8.242344 24 C 6.411086 8.588913 4.250776 3.508679 7.410241 25 C 5.580370 7.773426 2.869361 4.832234 6.705595 26 C 3.969618 4.256903 4.434588 11.373175 4.567135 27 C 4.312666 4.309180 5.217372 11.586850 4.640874 28 C 5.377023 4.839423 6.565850 12.915740 5.455313 29 C 6.069534 5.299610 7.224105 13.979035 6.134895 30 C 5.831247 5.253269 6.684093 13.810313 6.078591 31 C 4.848585 4.749846 5.348268 12.569646 5.342706 32 H 2.099577 2.151986 6.398166 9.764769 1.080719 33 H 3.230004 2.150677 6.133219 12.301309 3.149908 34 H 3.211061 4.971288 1.980665 8.182140 4.333019 35 H 5.108516 6.102236 3.321221 10.943797 6.143112 36 H 6.971842 8.971917 3.350852 7.706125 8.278025 37 H 6.975571 9.170220 4.068831 5.637081 8.198602 38 H 8.161100 10.398722 5.836390 3.487354 9.230231 39 H 6.663077 8.735184 4.893384 3.488283 7.541204 40 H 5.157756 7.243398 2.520722 5.648095 6.253394 41 H 4.111620 4.389532 4.986054 10.811009 4.449069 42 H 7.006136 6.006448 8.299228 14.989438 6.942924 43 H 6.628000 5.931847 7.431495 14.702432 6.852197 44 H 3.263929 3.971579 4.035168 10.905916 4.128779 45 H 2.520535 4.196358 2.732960 9.136668 3.755407 46 H 5.582470 6.869957 2.968736 9.613686 6.583308 47 H 6.623253 7.853287 3.464852 10.531703 7.699154 48 H 6.029779 6.830699 4.169707 11.309387 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956815 2.518861 1.506650 2.483362 17 C 7.216108 4.762552 4.810842 3.914174 4.677979 18 C 6.679939 4.355452 4.268883 3.669822 4.344517 19 C 10.412471 8.933049 8.937492 8.922828 9.255356 20 C 7.406618 5.333732 5.287487 4.936682 5.475781 21 C 8.395567 6.366454 6.524360 6.143402 6.765569 22 C 9.282181 7.446362 7.594297 7.342908 7.879926 23 C 9.283237 7.636375 7.628870 7.537182 7.918793 24 C 8.400589 6.804280 6.608380 6.600206 6.859781 25 C 7.416417 5.607164 5.351366 5.237279 5.549105 26 C 3.205052 2.506499 1.523988 2.531164 3.006685 27 C 3.591347 3.568493 2.536906 3.623830 3.675716 28 C 4.220113 4.698522 3.806954 4.769014 4.684303 29 C 4.521512 5.054151 4.348047 5.121370 5.137974 30 C 4.215622 4.367803 3.843124 4.414513 4.680414 31 C 3.560052 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460524 5.181542 6.618165 7.567673 33 H 1.081516 2.857155 3.536850 4.810821 5.839705 34 H 4.345001 2.644034 1.931057 2.511129 3.073735 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138800 5.719205 5.868820 4.950113 5.679113 37 H 8.631014 6.513442 6.807132 6.304105 7.042810 38 H 10.121044 8.305989 8.554351 8.274362 8.861065 39 H 8.655440 7.268929 6.957700 7.080553 7.202504 40 H 6.863124 5.126816 4.639517 4.612942 4.771869 41 H 3.903435 3.820201 2.739498 3.875167 3.819337 42 H 5.345153 6.099149 5.430978 6.173195 6.107130 43 H 4.869466 5.044342 4.688180 5.085112 5.397615 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188676 46 H 6.000142 4.197923 2.769660 2.164779 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861039 6.236396 5.759128 10.320616 6.778025 27 C 4.886954 7.253006 6.586175 10.598145 7.418833 28 C 6.137007 8.538141 7.936203 11.945585 8.800211 29 C 6.574821 8.974268 8.560964 12.969370 9.574445 30 C 5.854363 8.178969 7.946968 12.751163 9.092727 31 C 4.506401 6.813588 6.585580 11.491148 7.752208 32 H 6.800957 8.037784 7.141601 9.013433 7.249274 33 H 5.688442 7.594419 7.199035 11.309737 8.077213 34 H 2.491257 4.247036 3.231131 7.128129 3.831415 35 H 2.120782 4.258903 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735071 2.724641 4.588615 2.160761 38 H 6.861921 5.068613 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776131 4.027188 2.685652 4.597742 2.150615 41 H 4.925265 7.181242 6.338300 9.865987 6.985619 42 H 7.639987 10.041018 9.639102 13.994554 10.647901 43 H 6.488035 8.719359 8.630780 13.625232 9.850590 44 H 3.343488 5.070211 4.941652 9.816847 6.063089 45 H 2.571171 3.922969 3.505249 8.052854 4.428931 46 H 2.756831 4.791380 4.174446 8.554487 5.069062 47 H 2.695191 4.494808 4.396060 9.427227 5.581490 48 H 3.437664 5.711778 5.399367 10.229807 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038542 9.087101 9.049379 7.956430 6.741365 27 C 8.739940 9.658223 9.424166 8.217714 7.125159 28 C 10.121838 11.044142 10.792502 9.567752 8.495619 29 C 10.855148 11.876518 11.753654 10.587250 9.435003 30 C 10.305349 11.424059 11.462460 10.392208 9.154386 31 C 8.942292 10.082114 10.176101 9.154751 7.887674 32 H 8.048627 8.503711 8.213380 7.426293 6.909863 33 H 9.089030 10.063284 10.127741 9.233048 8.166765 34 H 5.156335 6.042667 5.873925 4.757770 3.575237 35 H 6.798051 8.069640 8.394679 7.545855 6.169773 36 H 2.924922 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328003 9.131630 8.763885 7.502347 6.511029 42 H 11.934476 12.946264 12.797315 11.611558 10.479513 43 H 11.012989 12.183748 12.307889 11.286807 10.016980 44 H 7.009448 8.170196 8.489783 7.732993 6.498208 45 H 5.364059 6.455505 6.741323 6.028961 4.846420 46 H 6.425886 7.411569 7.280905 6.125744 4.894315 47 H 6.780935 7.934563 8.076217 7.110902 5.798637 48 H 7.825966 8.926844 8.916362 7.805759 6.523887 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465449 6.248026 7.018900 7.073671 33 H 3.043392 3.535421 3.903456 3.882106 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065670 36 H 7.287433 8.326977 9.605649 10.008367 9.166583 37 H 8.326528 9.166686 10.530584 11.147762 10.474254 38 H 10.060937 10.677059 12.063186 12.864140 12.365064 39 H 8.193317 8.272429 9.574416 10.688375 10.633582 40 H 5.932051 6.200059 7.551022 8.542388 8.354861 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347718 3.694722 4.801083 5.517404 5.290668 47 H 4.007779 4.731278 5.657185 5.990697 5.435998 48 H 2.667944 3.178249 3.939115 4.281689 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961683 4.921666 0.000000 35 H 2.796334 7.125311 4.721912 3.516438 0.000000 36 H 7.805327 8.858806 8.519185 5.287646 5.201734 37 H 9.092695 8.513520 9.254334 5.685282 6.805147 38 H 11.009546 9.271958 10.903643 7.066640 8.938745 39 H 9.468715 7.461907 9.518692 5.038179 8.088736 40 H 7.144392 6.516395 7.579689 2.784596 5.628421 41 H 3.371822 5.125755 4.123369 3.185476 4.516189 42 H 3.388289 7.777637 4.644111 6.937029 6.028222 43 H 2.134511 7.867181 3.943996 6.556891 4.533769 44 H 2.798988 5.164915 2.695695 3.630446 2.580867 45 H 4.098879 4.603508 3.799223 2.525213 3.094383 46 H 4.288906 7.318333 6.175760 2.625871 3.062902 47 H 4.442382 8.544997 6.759644 3.896191 2.514973 48 H 3.112254 7.776650 5.646729 3.726839 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479336 0.000000 41 H 8.258015 8.867448 10.173457 7.452323 5.538397 42 H 11.070575 12.230851 13.938214 11.673711 9.567583 43 H 9.655052 11.096153 13.091509 11.582465 9.261795 44 H 5.956357 7.008700 8.972735 8.261503 6.070584 45 H 4.828823 5.473600 7.276908 6.600895 4.538051 46 H 5.804531 6.861494 8.438843 6.353895 4.009578 47 H 5.388518 6.969294 8.867959 7.527657 5.133024 48 H 6.710698 8.105676 9.918594 8.071352 5.681014 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965342 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523207 6.480502 6.127459 4.755514 4.377111 47 H 4.896291 6.911280 6.020665 4.916136 4.848292 48 H 3.518209 5.184328 4.622903 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989985738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000003 0.000007 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2793 393. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000003064 -0.000001266 2 9 -0.000001001 -0.000001318 -0.000000255 3 9 0.000001077 0.000002993 0.000000955 4 8 0.000000471 0.000000868 0.000000228 5 7 -0.000002176 0.000000710 0.000000958 6 7 -0.000002144 0.000001466 0.000001210 7 7 -0.000002866 0.000002142 0.000001811 8 7 0.000000604 -0.000000838 -0.000000586 9 7 0.000001280 0.000001226 0.000000144 10 6 -0.000002651 0.000002372 0.000001667 11 6 -0.000002628 0.000001207 0.000001337 12 6 -0.000001307 -0.000000201 0.000000294 13 6 -0.000000170 -0.000000085 0.000000117 14 6 0.000000624 -0.000001064 -0.000000645 15 6 0.000001846 -0.000000869 -0.000000919 16 6 0.000000601 -0.000001637 -0.000000659 17 6 0.000000133 -0.000002732 -0.000001173 18 6 0.000000445 -0.000001543 -0.000000884 19 6 0.000001074 0.000000775 -0.000000059 20 6 0.000000585 -0.000000964 -0.000000614 21 6 0.000000150 -0.000001528 -0.000000614 22 6 0.000000322 -0.000000956 -0.000000519 23 6 0.000001039 0.000000123 -0.000000163 24 6 0.000001362 0.000000767 -0.000000092 25 6 0.000001298 0.000000131 -0.000000325 26 6 0.000000022 0.000000426 0.000000165 27 6 0.000000558 0.000001506 0.000000511 28 6 0.000000550 0.000001961 0.000000572 29 6 0.000000128 0.000001243 0.000000501 30 6 -0.000000402 0.000000130 0.000000218 31 6 -0.000000491 -0.000000210 -0.000000055 32 1 -0.000002874 0.000002985 0.000002103 33 1 -0.000002646 0.000000896 0.000001090 34 1 0.000000473 0.000000586 0.000000073 35 1 0.000000134 -0.000001760 -0.000000792 36 1 -0.000000013 -0.000003417 -0.000001431 37 1 -0.000000329 -0.000002391 -0.000000903 38 1 -0.000000020 -0.000001379 -0.000000577 39 1 0.000001867 0.000001602 0.000000112 40 1 0.000001563 0.000000580 -0.000000206 41 1 0.000000895 0.000002091 0.000000626 42 1 0.000000166 0.000001587 0.000000631 43 1 -0.000000801 -0.000000431 0.000000064 44 1 -0.000001899 -0.000000921 0.000000156 45 1 -0.000001550 -0.000000616 0.000000181 46 1 0.000002352 -0.000000185 -0.000000748 47 1 0.000002369 -0.000001651 -0.000001377 48 1 0.000002018 -0.000000612 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001286 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 0.000000050 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 34 DE= 3.32D-11 DEPred=-2.61D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00204 0.00285 0.00352 0.00700 Eigenvalues --- 0.00841 0.00992 0.01275 0.01411 0.01642 Eigenvalues --- 0.01748 0.01814 0.01886 0.02091 0.02102 Eigenvalues --- 0.02151 0.02159 0.02193 0.02197 0.02204 Eigenvalues --- 0.02208 0.02213 0.02222 0.02233 0.02241 Eigenvalues --- 0.02248 0.02264 0.02271 0.02284 0.02376 Eigenvalues --- 0.02460 0.02490 0.02754 0.03561 0.04381 Eigenvalues --- 0.04645 0.04804 0.05141 0.05407 0.05558 Eigenvalues --- 0.05585 0.05665 0.05966 0.06706 0.06992 Eigenvalues --- 0.07735 0.08461 0.08663 0.09439 0.12662 Eigenvalues --- 0.14895 0.15521 0.15851 0.15970 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16023 0.16052 0.16219 0.17159 0.17748 Eigenvalues --- 0.18959 0.19593 0.21066 0.21771 0.22021 Eigenvalues --- 0.22579 0.22937 0.23204 0.23610 0.23985 Eigenvalues --- 0.24532 0.24643 0.24841 0.24882 0.25026 Eigenvalues --- 0.25082 0.25138 0.25586 0.25936 0.26355 Eigenvalues --- 0.28172 0.29333 0.30053 0.30548 0.31178 Eigenvalues --- 0.33206 0.33916 0.34405 0.34576 0.34624 Eigenvalues --- 0.34699 0.34821 0.34966 0.35414 0.35486 Eigenvalues --- 0.35508 0.35520 0.35542 0.35586 0.35601 Eigenvalues --- 0.35782 0.35811 0.36116 0.36266 0.37358 Eigenvalues --- 0.38827 0.39315 0.40135 0.42223 0.42538 Eigenvalues --- 0.43008 0.43812 0.45811 0.46023 0.46537 Eigenvalues --- 0.46869 0.46971 0.47348 0.47529 0.47718 Eigenvalues --- 0.48051 0.49651 0.50249 0.50690 0.52384 Eigenvalues --- 0.52881 0.53573 0.54149 0.56044 0.60134 Eigenvalues --- 0.64874 0.68190 1.30131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.10139022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61105 0.38895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -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 0.000008 0.000004 NO Predicted change in Energy=-8.689830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.946538 6.664033 2 9 0 -2.012787 10.802622 2.890056 3 9 0 2.348995 9.531853 -0.058551 4 8 0 1.107087 8.410651 4.440564 5 7 0 1.134647 11.169494 5.058015 6 7 0 2.181894 10.899892 5.862985 7 7 0 2.704161 12.552654 4.414225 8 7 0 -0.482826 7.355915 6.490468 9 7 0 3.712389 4.226304 12.040516 10 6 0 3.095855 11.753465 5.441923 11 6 0 1.464722 12.150899 4.199207 12 6 0 -0.086669 10.392509 5.137513 13 6 0 -0.045094 9.172607 4.181973 14 6 0 -1.330091 8.307376 4.365560 15 6 0 -1.303019 7.078771 3.446451 16 6 0 -1.462947 7.860295 5.798201 17 6 0 -2.194771 7.255471 8.035244 18 6 0 -0.875927 7.013147 7.769426 19 6 0 2.938007 4.699474 11.321366 20 6 0 0.107563 6.424893 8.696868 21 6 0 -0.142892 6.373002 10.074339 22 6 0 0.779662 5.805090 10.938674 23 6 0 1.975805 5.286760 10.428236 24 6 0 2.242420 5.340809 9.055906 25 6 0 1.310257 5.907807 8.199580 26 6 0 0.060307 9.664761 2.743496 27 6 0 1.174496 9.354239 1.964880 28 6 0 1.264610 9.844100 0.671038 29 6 0 0.284939 10.642494 0.103245 30 6 0 -0.831516 10.958364 0.871049 31 6 0 -0.921439 10.467659 2.162808 32 1 0 4.075726 11.805768 5.894771 33 1 0 0.778462 12.534911 3.456739 34 1 0 0.975854 7.977040 5.303250 35 1 0 -2.195563 8.927411 4.118245 36 1 0 -2.751323 7.050729 8.937710 37 1 0 -1.056943 6.793872 10.479190 38 1 0 0.584548 5.768037 12.004343 39 1 0 3.171465 4.937934 8.668706 40 1 0 1.505912 5.947221 7.134308 41 1 0 1.965228 8.737806 2.372443 42 1 0 0.398076 11.004575 -0.911456 43 1 0 -1.631137 11.579035 0.484324 44 1 0 -0.934610 11.038099 4.903018 45 1 0 -0.171762 10.052264 6.171079 46 1 0 -0.414816 6.478781 3.655081 47 1 0 -2.190641 6.464201 3.610639 48 1 0 -1.282565 7.385410 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827342 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661086 4.226016 4.800152 0.000000 5 N 5.455123 3.839399 5.507790 2.827229 0.000000 6 N 5.986239 5.142287 6.079806 3.061832 1.348105 7 N 7.641722 5.256929 5.408983 4.439316 2.188829 8 N 2.555538 5.213784 7.459461 2.800428 4.383096 9 N 9.343929 12.639483 13.281382 9.058456 10.178800 10 C 7.259292 5.789158 5.979011 4.016507 2.082005 11 C 6.584658 3.952821 5.076400 3.765051 1.345234 12 C 4.072709 2.988175 5.802781 2.416310 1.449703 13 C 4.022274 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723138 3.831503 5.624931 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958233 4.271553 17 C 1.717015 6.252068 9.557052 5.015818 5.938729 18 C 2.539577 6.281785 8.832962 4.119063 5.354380 19 C 8.188857 11.525874 12.377453 8.029355 9.183836 20 C 3.984578 7.574924 9.556913 4.801917 6.066910 21 C 4.696791 8.644765 10.902445 6.119958 7.057050 22 C 6.071796 9.876910 11.717104 7.008679 7.967747 23 C 6.755482 10.156661 11.319575 6.809228 8.009581 24 C 6.293523 9.271240 10.032424 5.658117 7.154290 25 C 4.977550 7.949395 9.077962 4.520587 6.130711 26 C 5.240606 2.369373 3.620390 2.355542 2.962334 27 C 6.417433 3.621123 2.346331 2.650266 3.586673 28 C 7.575642 4.072362 1.343759 4.035953 4.584662 29 C 7.801407 3.615453 2.349474 4.946654 5.054649 30 C 6.868293 2.344365 3.607595 4.794837 4.630449 31 C 5.548468 1.353561 4.062746 3.678909 3.619708 32 H 8.064158 6.863279 6.602600 4.738603 3.123292 33 H 6.733444 3.333620 4.882847 4.252696 2.134318 34 H 4.167506 4.768584 5.749076 0.974407 3.205795 35 H 2.834127 2.249060 6.201934 3.358337 4.123155 36 H 2.452944 7.155156 10.634939 6.079559 6.864184 37 H 4.417866 8.635894 11.407932 6.615285 7.303305 38 H 6.771312 10.731422 12.759035 8.029147 8.816452 39 H 7.120635 9.729534 9.896745 5.847957 7.484521 40 H 4.918393 7.346417 8.080693 3.672030 5.632137 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833866 4.506055 2.588907 5.989595 6.017002 43 H 7.290952 2.556563 4.508561 5.760934 5.360591 44 H 4.095576 2.295634 6.137427 3.359446 2.079210 45 H 3.531106 3.836342 6.740425 2.706480 2.047882 46 H 4.207363 4.672726 5.545355 2.581723 5.135353 47 H 3.480984 4.401451 6.594068 3.918220 5.940726 48 H 4.619065 3.528797 4.881747 3.306431 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478197 6.440013 0.000000 9 N 9.221772 11.336002 7.628717 0.000000 10 C 1.319548 1.359518 5.765835 10.028943 0.000000 11 C 2.201706 1.320549 5.659920 11.372657 2.088753 12 C 2.435184 3.602513 3.347885 10.005317 3.474669 13 C 3.281584 4.363148 2.970039 10.017050 4.256039 14 C 4.614917 5.856615 2.477574 10.049214 5.711663 15 C 5.708347 6.852552 3.164737 10.351272 6.721961 16 C 4.746389 6.426384 1.301641 8.885746 6.005529 17 C 6.095549 8.072885 2.308068 7.753232 7.412691 18 C 5.300148 7.400036 1.381214 6.860128 6.607794 19 C 8.295229 10.461153 6.488170 1.157900 9.184311 20 C 5.688529 7.914089 2.466488 5.385958 6.922300 21 C 6.605518 8.850463 3.731730 4.830875 7.803726 22 C 7.327065 9.581323 4.877035 3.508206 8.423906 23 C 7.238180 9.460023 5.082547 2.596100 8.242336 24 C 6.411070 8.588895 4.250775 3.508679 7.410222 25 C 5.580353 7.773408 2.869360 4.832234 6.705576 26 C 3.969621 4.256903 4.434587 11.373174 4.567137 27 C 4.312670 4.309179 5.217371 11.586848 4.640877 28 C 5.377028 4.839423 6.565849 12.915738 5.455317 29 C 6.069539 5.299613 7.224105 13.979033 6.134900 30 C 5.831251 5.253272 6.684093 13.810311 6.078595 31 C 4.848588 4.749848 5.348268 12.569645 5.342710 32 H 2.099577 2.151986 6.398160 9.764757 1.080719 33 H 3.230004 2.150677 6.133218 12.301305 3.149908 34 H 3.211060 4.971283 1.980664 8.182139 4.333016 35 H 5.108515 6.102236 3.321221 10.943797 6.143111 36 H 6.971845 8.971923 3.350852 7.706125 8.278028 37 H 6.975586 9.170238 4.068833 5.637080 8.198619 38 H 8.161111 10.398734 5.836391 3.487354 9.230242 39 H 6.663053 8.735155 4.893383 3.488283 7.541174 40 H 5.157729 7.243369 2.520720 5.648094 6.253364 41 H 4.111624 4.389528 4.986053 10.811006 4.449071 42 H 7.006141 6.006451 8.299228 14.989436 6.942930 43 H 6.628004 5.931852 7.431495 14.702431 6.852202 44 H 3.263929 3.971580 4.035169 10.905917 4.128779 45 H 2.520534 4.196358 2.732960 9.136669 3.755407 46 H 5.582470 6.869952 2.968738 9.613688 6.583305 47 H 6.623253 7.853286 3.464852 10.531703 7.699153 48 H 6.029781 6.830698 4.169709 11.309389 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956816 2.518861 1.506650 2.483362 17 C 7.216113 4.762557 4.810844 3.914174 4.677976 18 C 6.679940 4.355454 4.268884 3.669823 4.344517 19 C 10.412466 8.933049 8.937491 8.922828 9.255358 20 C 7.406617 5.333734 5.287487 4.936682 5.475781 21 C 8.395575 6.366463 6.524365 6.143404 6.765568 22 C 9.282188 7.446369 7.594301 7.342910 7.879925 23 C 9.283232 7.636375 7.628869 7.537182 7.918795 24 C 8.400575 6.804273 6.608375 6.600205 6.859783 25 C 7.416403 5.607157 5.351361 5.237278 5.549108 26 C 3.205052 2.506499 1.523988 2.531164 3.006684 27 C 3.591345 3.568493 2.536906 3.623829 3.675715 28 C 4.220112 4.698522 3.806954 4.769014 4.684302 29 C 4.521513 5.054151 4.348047 5.121370 5.137973 30 C 4.215624 4.367803 3.843124 4.414513 4.680412 31 C 3.560054 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181541 6.618164 7.567672 33 H 1.081516 2.857155 3.536848 4.810821 5.839703 34 H 4.344997 2.644034 1.931057 2.511129 3.073735 35 H 4.878024 2.762762 2.165341 1.093001 2.159957 36 H 8.138807 5.719211 5.868822 4.950113 5.679110 37 H 8.631032 6.513458 6.807140 6.304108 7.042807 38 H 10.121056 8.305999 8.554357 8.274363 8.861063 39 H 8.655417 7.268917 6.957692 7.080552 7.202509 40 H 6.863099 5.126801 4.639506 4.612940 4.771875 41 H 3.903432 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099150 5.430978 6.173195 6.107128 43 H 4.869469 5.044342 4.688180 5.085112 5.397613 44 H 2.736872 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188675 46 H 6.000138 4.197922 2.769658 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155657 3.758780 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759129 10.320615 6.778025 27 C 4.886954 7.253006 6.586175 10.598143 7.418833 28 C 6.137007 8.538141 7.936203 11.945583 8.800210 29 C 6.574821 8.974269 8.560964 12.969368 9.574445 30 C 5.854363 8.178971 7.946969 12.751163 9.092727 31 C 4.506402 6.813591 6.585581 11.491147 7.752209 32 H 6.800954 8.037784 7.141598 9.013421 7.249268 33 H 5.688444 7.594426 7.199038 11.309733 8.077213 34 H 2.491256 4.247036 3.231130 7.128128 3.831414 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735068 2.724641 4.588615 2.160761 38 H 6.861922 5.068612 4.649495 2.673397 3.405637 39 H 6.185286 5.879519 4.636442 2.673570 3.405780 40 H 3.776130 4.027190 2.685653 4.597741 2.150615 41 H 4.925264 7.181241 6.338299 9.865985 6.985617 42 H 7.639987 10.041019 9.639102 13.994552 10.647900 43 H 6.488035 8.719362 8.630781 13.625231 9.850591 44 H 3.343491 5.070219 4.941657 9.816849 6.063093 45 H 2.571171 3.922974 3.505252 8.052856 4.428933 46 H 2.756832 4.791379 4.174446 8.554490 5.069063 47 H 2.695190 4.494803 4.396058 9.427227 5.581489 48 H 3.437663 5.711776 5.399367 10.229809 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038546 9.087105 9.049378 7.956425 6.741359 27 C 8.739943 9.658226 9.424164 8.217708 7.125153 28 C 10.121841 11.044145 10.792501 9.567746 8.495613 29 C 10.855152 11.876521 11.753653 10.587244 9.434998 30 C 10.305353 11.424062 11.462459 10.392203 9.154381 31 C 8.942297 10.082118 10.176101 9.154747 7.887669 32 H 8.048632 8.503713 8.213370 7.426270 6.909842 33 H 9.089040 10.063291 10.127738 9.233035 8.166752 34 H 5.156338 6.042670 5.873924 4.757765 3.575231 35 H 6.798053 8.069641 8.394679 7.545853 6.169771 36 H 2.924920 4.245389 5.261084 5.279704 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328006 9.131632 8.763882 7.502340 6.511022 42 H 11.934480 12.946267 12.797314 11.611552 10.479508 43 H 11.012994 12.183752 12.307889 11.286803 10.016975 44 H 7.009458 8.170205 8.489785 7.732988 6.498203 45 H 5.364069 6.455513 6.741325 6.028956 4.846413 46 H 6.425886 7.411569 7.280908 6.125749 4.894319 47 H 6.780931 7.934559 8.076217 7.110905 5.798641 48 H 7.825966 8.926844 8.916363 7.805762 6.523890 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465453 6.248032 7.018906 7.073676 33 H 3.043390 3.535415 3.903451 3.882104 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287435 8.326978 9.605650 10.008368 9.166585 37 H 8.326536 9.166693 10.530591 11.147770 10.474263 38 H 10.060943 10.677064 12.063191 12.864145 12.365070 39 H 8.193309 8.272419 9.574406 10.688366 10.633574 40 H 5.932041 6.200048 7.551011 8.542378 8.354851 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347715 3.694719 4.801079 5.517400 5.290665 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667944 3.178249 3.939114 4.281687 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961680 4.921662 0.000000 35 H 2.796335 7.125311 4.721914 3.516437 0.000000 36 H 7.805329 8.858808 8.519194 5.287646 5.201734 37 H 9.092704 8.513535 9.254353 5.685288 6.805149 38 H 11.009552 9.271968 10.903656 7.066644 8.938747 39 H 9.468708 7.461873 9.518672 5.038171 8.088734 40 H 7.144383 6.516362 7.579667 2.784582 5.628418 41 H 3.371822 5.125758 4.123362 3.185476 4.516189 42 H 3.388289 7.777644 4.644109 6.937029 6.028222 43 H 2.134511 7.867187 3.943998 6.556891 4.533769 44 H 2.798987 5.164916 2.695697 3.630447 2.580867 45 H 4.098878 4.603508 3.799224 2.525214 3.094380 46 H 4.288903 7.318331 6.175755 2.625872 3.062902 47 H 4.442382 8.544996 6.759643 3.896191 2.514974 48 H 3.112252 7.776652 5.646727 3.726841 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258015 8.867454 10.173461 7.452313 5.538384 42 H 11.070577 12.230858 13.938219 11.673702 9.567573 43 H 9.655055 11.096162 13.091516 11.582457 9.261786 44 H 5.956366 7.008717 8.972748 8.261493 6.070572 45 H 4.828829 5.473616 7.276920 6.600885 4.538037 46 H 5.804529 6.861492 8.438842 6.353901 4.009586 47 H 5.388512 6.969286 8.867953 7.527663 5.133032 48 H 6.710695 8.105674 9.918593 8.071356 5.681019 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505843 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523204 6.480498 6.127456 4.755514 4.377111 47 H 4.896290 6.911280 6.020665 4.916137 4.848291 48 H 3.518210 5.184327 4.622900 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990232979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000013 -0.000003024 -0.000001291 2 9 -0.000000998 -0.000001327 -0.000000269 3 9 0.000001096 0.000002999 0.000000942 4 8 0.000000465 0.000000888 0.000000241 5 7 -0.000002095 0.000000787 0.000000955 6 7 -0.000002085 0.000001371 0.000001143 7 7 -0.000002954 0.000002241 0.000001837 8 7 0.000000591 -0.000000915 -0.000000531 9 7 0.000001257 0.000001239 0.000000136 10 6 -0.000002680 0.000002330 0.000001737 11 6 -0.000002588 0.000001199 0.000001272 12 6 -0.000001409 -0.000000251 0.000000303 13 6 -0.000000117 -0.000000020 0.000000026 14 6 0.000000571 -0.000001083 -0.000000647 15 6 0.000001885 -0.000000879 -0.000000914 16 6 0.000000476 -0.000001627 -0.000000767 17 6 0.000000180 -0.000002744 -0.000001195 18 6 0.000000464 -0.000001552 -0.000000802 19 6 0.000001263 0.000000657 0.000000098 20 6 0.000000606 -0.000000967 -0.000000575 21 6 0.000000164 -0.000001482 -0.000000730 22 6 0.000000260 -0.000000885 -0.000000466 23 6 0.000000920 0.000000186 -0.000000231 24 6 0.000001382 0.000000710 -0.000000224 25 6 0.000001177 0.000000149 -0.000000301 26 6 0.000000009 0.000000433 0.000000176 27 6 0.000000533 0.000001530 0.000000495 28 6 0.000000556 0.000001937 0.000000639 29 6 0.000000120 0.000001249 0.000000496 30 6 -0.000000417 0.000000139 0.000000187 31 6 -0.000000469 -0.000000236 0.000000007 32 1 -0.000002874 0.000002992 0.000002094 33 1 -0.000002641 0.000000871 0.000001124 34 1 0.000000515 0.000000563 0.000000099 35 1 0.000000130 -0.000001772 -0.000000783 36 1 0.000000008 -0.000003398 -0.000001433 37 1 -0.000000292 -0.000002354 -0.000000901 38 1 0.000000019 -0.000001352 -0.000000552 39 1 0.000001868 0.000001553 0.000000125 40 1 0.000001548 0.000000545 -0.000000199 41 1 0.000000898 0.000002093 0.000000620 42 1 0.000000165 0.000001592 0.000000623 43 1 -0.000000799 -0.000000429 0.000000054 44 1 -0.000001897 -0.000000927 0.000000163 45 1 -0.000001522 -0.000000591 0.000000191 46 1 0.000002331 -0.000000187 -0.000000753 47 1 0.000002354 -0.000001652 -0.000001378 48 1 0.000002012 -0.000000602 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000036 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 35 DE= -2.00D-11 DEPred=-8.69D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00259 0.00338 0.00390 0.00688 Eigenvalues --- 0.00807 0.00995 0.01284 0.01333 0.01643 Eigenvalues --- 0.01747 0.01809 0.01886 0.02089 0.02101 Eigenvalues --- 0.02151 0.02159 0.02194 0.02196 0.02202 Eigenvalues --- 0.02206 0.02212 0.02223 0.02233 0.02240 Eigenvalues --- 0.02244 0.02266 0.02268 0.02284 0.02375 Eigenvalues --- 0.02474 0.02495 0.02755 0.03542 0.04405 Eigenvalues --- 0.04647 0.04847 0.05117 0.05378 0.05546 Eigenvalues --- 0.05571 0.05663 0.05944 0.06721 0.06976 Eigenvalues --- 0.07713 0.08490 0.08665 0.09441 0.12699 Eigenvalues --- 0.15089 0.15556 0.15770 0.15970 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16023 0.16054 0.16171 0.17267 0.17738 Eigenvalues --- 0.18990 0.19481 0.21211 0.22007 0.22034 Eigenvalues --- 0.22714 0.22932 0.23168 0.23589 0.24020 Eigenvalues --- 0.24608 0.24675 0.24838 0.24928 0.25007 Eigenvalues --- 0.25067 0.25142 0.25580 0.25956 0.26793 Eigenvalues --- 0.27983 0.29345 0.30062 0.30540 0.31151 Eigenvalues --- 0.33202 0.33880 0.34380 0.34573 0.34602 Eigenvalues --- 0.34698 0.34783 0.34936 0.35411 0.35485 Eigenvalues --- 0.35505 0.35517 0.35542 0.35586 0.35596 Eigenvalues --- 0.35791 0.35813 0.36118 0.36243 0.37226 Eigenvalues --- 0.39030 0.39299 0.40179 0.42261 0.42552 Eigenvalues --- 0.43097 0.43840 0.45817 0.46070 0.46551 Eigenvalues --- 0.46879 0.46972 0.47348 0.47418 0.47687 Eigenvalues --- 0.48048 0.49553 0.50000 0.50539 0.52412 Eigenvalues --- 0.53042 0.53581 0.54128 0.56114 0.60166 Eigenvalues --- 0.64814 0.68159 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.19198647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.35592431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000025 0.000004 NO Predicted change in Energy=-1.353821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.946523 6.664022 2 9 0 -2.012786 10.802621 2.890064 3 9 0 2.348997 9.531873 -0.058550 4 8 0 1.107089 8.410642 4.440557 5 7 0 1.134646 11.169486 5.058019 6 7 0 2.181900 10.899877 5.862976 7 7 0 2.704147 12.552664 4.414238 8 7 0 -0.482825 7.355904 6.490461 9 7 0 3.712390 4.226325 12.040527 10 6 0 3.095854 11.753461 5.441919 11 6 0 1.464708 12.150906 4.199224 12 6 0 -0.086668 10.392497 5.137517 13 6 0 -0.045093 9.172600 4.181971 14 6 0 -1.330089 8.307366 4.365552 15 6 0 -1.303013 7.078764 3.446440 16 6 0 -1.462946 7.860282 5.798193 17 6 0 -2.194773 7.255459 8.035235 18 6 0 -0.875928 7.013139 7.769419 19 6 0 2.938007 4.699490 11.321374 20 6 0 0.107562 6.424890 8.696866 21 6 0 -0.142875 6.373045 10.074341 22 6 0 0.779679 5.805138 10.938679 23 6 0 1.975804 5.286769 10.428240 24 6 0 2.242401 5.340772 9.055904 25 6 0 1.310238 5.907765 8.199575 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174498 9.354245 1.964879 28 6 0 1.264612 9.844115 0.671040 29 6 0 0.284941 10.642512 0.103252 30 6 0 -0.831515 10.958376 0.871058 31 6 0 -0.921438 10.467663 2.162814 32 1 0 4.075728 11.805762 5.894759 33 1 0 0.778439 12.534926 3.456768 34 1 0 0.975858 7.977030 5.303243 35 1 0 -2.195562 8.927401 4.118238 36 1 0 -2.751325 7.050717 8.937701 37 1 0 -1.056911 6.793948 10.479191 38 1 0 0.584580 5.768121 12.004352 39 1 0 3.171433 4.937866 8.668703 40 1 0 1.505879 5.947145 7.134299 41 1 0 1.965230 8.737810 2.372438 42 1 0 0.398077 11.004598 -0.911447 43 1 0 -1.631136 11.579049 0.484337 44 1 0 -0.934611 11.038086 4.903029 45 1 0 -0.171757 10.052246 6.171082 46 1 0 -0.414812 6.478772 3.655073 47 1 0 -2.190637 6.464195 3.610621 48 1 0 -1.282554 7.385407 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827337 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661087 4.226016 4.800152 0.000000 5 N 5.455122 3.839393 5.507786 2.827231 0.000000 6 N 5.986245 5.142281 6.079788 3.061827 1.348105 7 N 7.641721 5.256920 5.408987 4.439328 2.188829 8 N 2.555538 5.213780 7.459464 2.800430 4.383094 9 N 9.343929 12.639473 13.281391 9.058457 10.178785 10 C 7.259296 5.789150 5.978998 4.016510 2.082005 11 C 6.584653 3.952814 5.076411 3.765064 1.345234 12 C 4.072706 2.988174 5.802780 2.416310 1.449703 13 C 4.022273 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840072 15 C 3.723139 3.831507 5.624934 2.927585 5.027263 16 C 1.734242 4.173356 7.185163 2.958234 4.271554 17 C 1.717015 6.252061 9.557053 5.015819 5.938724 18 C 2.539576 6.281778 8.832965 4.119065 5.354374 19 C 8.188856 11.525865 12.377461 8.029356 9.183822 20 C 3.984578 7.574916 9.556918 4.801919 6.066902 21 C 4.696791 8.644742 10.902436 6.119946 7.057011 22 C 6.071796 9.876888 11.717097 7.008669 7.967710 23 C 6.755481 10.156652 11.319582 6.809229 8.009568 24 C 6.293521 9.271246 10.032446 5.658133 7.154308 25 C 4.977548 7.949404 9.077985 4.520606 6.130735 26 C 5.240604 2.369373 3.620390 2.355542 2.962331 27 C 6.417432 3.621123 2.346331 2.650266 3.586670 28 C 7.575641 4.072362 1.343759 4.035953 4.584657 29 C 7.801404 3.615453 2.349474 4.946654 5.054643 30 C 6.868290 2.344365 3.607595 4.794837 4.630442 31 C 5.548464 1.353561 4.062747 3.678909 3.619702 32 H 8.064166 6.863271 6.602580 4.738603 3.123291 33 H 6.733433 3.333612 4.882872 4.252713 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205795 35 H 2.834126 2.249060 6.201932 3.358337 4.123156 36 H 2.452945 7.155148 10.634940 6.079560 6.864179 37 H 4.417867 8.635857 11.407911 6.615262 7.303243 38 H 6.771313 10.731391 12.759021 8.029130 8.816397 39 H 7.120632 9.729550 9.896780 5.847983 7.484559 40 H 4.918389 7.346441 8.080731 3.672070 5.632193 41 H 6.582734 4.511761 2.586023 2.262866 3.716889 42 H 8.833863 4.506055 2.588908 5.989595 6.016996 43 H 7.290947 2.556564 4.508560 5.760934 5.360584 44 H 4.095568 2.295633 6.137428 3.359446 2.079209 45 H 3.531108 3.836344 6.740424 2.706478 2.047883 46 H 4.207362 4.672732 5.545364 2.581722 5.135355 47 H 3.480987 4.401452 6.594069 3.918220 5.940726 48 H 4.619067 3.528804 4.881745 3.306424 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478196 6.440016 0.000000 9 N 9.221758 11.335994 7.628717 0.000000 10 C 1.319548 1.359518 5.765838 10.028934 0.000000 11 C 2.201706 1.320549 5.659920 11.372646 2.088753 12 C 2.435185 3.602513 3.347879 10.005301 3.474669 13 C 3.281579 4.363153 2.970037 10.017046 4.256038 14 C 4.614917 5.856619 2.477574 10.049215 5.711664 15 C 5.708342 6.852558 3.164740 10.351280 6.721961 16 C 4.746392 6.426387 1.301641 8.885746 6.005534 17 C 6.095552 8.072882 2.308068 7.753231 7.412694 18 C 5.300148 7.400035 1.381214 6.860127 6.607795 19 C 8.295216 10.461146 6.488170 1.157900 9.184303 20 C 5.688525 7.914087 2.466488 5.385958 6.922299 21 C 6.605482 8.850424 3.731725 4.830876 7.803690 22 C 7.327029 9.581285 4.877032 3.508206 8.423870 23 C 7.238169 9.460018 5.082547 2.596101 8.242331 24 C 6.411092 8.588927 4.250778 3.508679 7.410253 25 C 5.580383 7.773445 2.869365 4.832234 6.705613 26 C 3.969610 4.256904 4.434587 11.373173 4.567130 27 C 4.312655 4.309184 5.217373 11.586852 4.640868 28 C 5.377011 4.839424 6.565851 12.915743 5.455304 29 C 6.069523 5.299608 7.224106 13.979034 6.134885 30 C 5.831238 5.253264 6.684092 13.810309 6.078582 31 C 4.848578 4.749843 5.348266 12.569641 5.342700 32 H 2.099577 2.151986 6.398164 9.764750 1.080719 33 H 3.230003 2.150677 6.133217 12.301293 3.149908 34 H 3.211054 4.971292 1.980667 8.182138 4.333018 35 H 5.108517 6.102237 3.321221 10.943796 6.143112 36 H 6.971849 8.971918 3.350852 7.706122 8.278031 37 H 6.975528 9.170171 4.068825 5.637081 8.198557 38 H 8.161057 10.398674 5.836386 3.487354 9.230185 39 H 6.663096 8.735215 4.893388 3.488283 7.541232 40 H 5.157792 7.243443 2.520729 5.648095 6.253437 41 H 4.111609 4.389539 4.986056 10.811013 4.449064 42 H 7.006125 6.006445 8.299229 14.989439 6.942914 43 H 6.627992 5.931840 7.431494 14.702427 6.852188 44 H 3.263930 3.971577 4.035160 10.905896 4.128778 45 H 2.520538 4.196358 2.732952 9.136648 3.755408 46 H 5.582465 6.869964 2.968739 9.613696 6.583307 47 H 6.623251 7.853290 3.464858 10.531718 7.699154 48 H 6.029771 6.830700 4.169709 11.309394 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339177 1.550144 0.000000 14 C 4.755140 2.547508 1.559983 0.000000 15 C 5.826971 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956814 2.518861 1.506650 2.483362 17 C 7.216106 4.762550 4.810842 3.914174 4.677980 18 C 6.679934 4.355445 4.268881 3.669822 4.344520 19 C 10.412456 8.933033 8.937488 8.922829 9.255365 20 C 7.406611 5.333721 5.287484 4.936682 5.475786 21 C 8.395535 6.366426 6.524347 6.143398 6.765577 22 C 9.282149 7.446334 7.594285 7.342906 7.879935 23 C 9.283224 7.636360 7.628865 7.537182 7.918801 24 C 8.400600 6.804281 6.608386 6.600210 6.859786 25 C 7.416433 5.607171 5.351375 5.237284 5.549108 26 C 3.205057 2.506498 1.523988 2.531164 3.006686 27 C 3.591355 3.568492 2.536906 3.623830 3.675717 28 C 4.220119 4.698521 3.806953 4.769014 4.684305 29 C 4.521515 5.054150 4.348047 5.121370 5.137977 30 C 4.215621 4.367802 3.843124 4.414513 4.680417 31 C 3.560052 3.090526 2.553853 3.112223 3.643890 32 H 3.132314 4.460524 5.181539 6.618165 7.567670 33 H 1.081516 2.857154 3.536857 4.810825 5.839713 34 H 4.345006 2.644032 1.931057 2.511131 3.073736 35 H 4.878024 2.762765 2.165341 1.093001 2.159957 36 H 8.138798 5.719203 5.868820 4.950113 5.679114 37 H 8.630965 6.513402 6.807110 6.304097 7.042817 38 H 10.120998 8.305952 8.554333 8.274357 8.861075 39 H 8.655466 7.268940 6.957713 7.080560 7.202509 40 H 6.863163 5.126841 4.639538 4.612951 4.771869 41 H 3.903446 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099148 5.430978 6.173195 6.107132 43 H 4.869462 5.044342 4.688180 5.085113 5.397619 44 H 2.736867 1.091228 2.188882 2.811070 4.234808 45 H 3.312192 1.091452 2.178620 2.765190 4.188676 46 H 6.000150 4.197923 2.769661 2.164779 1.091978 47 H 6.785771 4.710590 3.502179 2.169734 1.092029 48 H 5.787994 4.239837 2.811932 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455090 2.421107 25 C 4.155660 3.758775 2.487209 3.722256 1.400410 26 C 3.861039 6.236395 5.759127 10.320613 6.778023 27 C 4.886955 7.253006 6.586176 10.598147 7.418835 28 C 6.137008 8.538141 7.936204 11.945587 8.800212 29 C 6.574821 8.974267 8.560963 12.969370 9.574445 30 C 5.854362 8.178967 7.946966 12.751160 9.092724 31 C 4.506400 6.813586 6.585577 11.491143 7.752205 32 H 6.800960 8.037790 7.141602 9.013416 7.249270 33 H 5.688442 7.594413 7.199029 11.309723 8.077204 34 H 2.491259 4.247039 3.231133 7.128127 3.831416 35 H 2.120782 4.258903 4.328621 9.803772 5.703575 36 H 3.488814 1.079868 2.209843 6.601414 2.936477 37 H 4.818058 2.735077 2.724640 4.588616 2.160761 38 H 6.861918 5.068616 4.649496 2.673397 3.405637 39 H 6.185290 5.879514 4.636442 2.673570 3.405780 40 H 3.776135 4.027182 2.685651 4.597742 2.150615 41 H 4.925266 7.181244 6.338302 9.865992 6.985622 42 H 7.639987 10.041017 9.639101 13.994554 10.647901 43 H 6.488034 8.719356 8.630777 13.625226 9.850586 44 H 3.343485 5.070206 4.941643 9.816829 6.063076 45 H 2.571172 3.922967 3.505240 8.052834 4.428917 46 H 2.756831 4.791380 4.174449 8.554497 5.069068 47 H 2.695192 4.494811 4.396067 9.427242 5.581500 48 H 3.437664 5.711779 5.399369 10.229814 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038530 9.087090 9.049377 7.956438 6.741375 27 C 8.739931 9.658216 9.424167 8.217726 7.125172 28 C 10.121829 11.044135 10.792504 9.567765 8.495632 29 C 10.855137 11.876508 11.753654 10.587261 9.435015 30 C 10.305334 11.424046 11.462456 10.392216 9.154395 31 C 8.942277 10.082100 10.176097 9.154757 7.887682 32 H 8.048598 8.503679 8.213367 7.426306 6.909883 33 H 9.088997 10.063252 10.127728 9.233058 8.166779 34 H 5.156327 6.042660 5.873924 4.757778 3.575249 35 H 6.798045 8.069635 8.394678 7.545858 6.169777 36 H 2.924927 4.245394 5.261081 5.279695 4.283394 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327997 9.131626 8.763889 7.502361 6.511044 42 H 11.934465 12.946254 12.797316 11.611570 10.479526 43 H 11.012974 12.183733 12.307885 11.286814 10.016988 44 H 7.009417 8.170166 8.489766 7.732992 6.498212 45 H 5.364027 6.455473 6.741304 6.028959 4.846423 46 H 6.425896 7.411580 7.280914 6.125750 4.894318 47 H 6.780952 7.934580 8.076230 7.110908 5.798641 48 H 7.825972 8.926851 8.916368 7.805764 6.523891 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535154 5.465439 6.248014 7.018887 7.073660 33 H 3.043404 3.535438 3.903474 3.882119 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065669 36 H 7.287433 8.326978 9.605650 10.008366 9.166581 37 H 8.326507 9.166669 10.530566 11.147741 10.474230 38 H 10.060920 10.677046 12.063173 12.864123 12.365044 39 H 8.193333 8.272449 9.574438 10.688394 10.633598 40 H 5.932073 6.200085 7.551047 8.542411 8.354882 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916490 4.968062 4.034076 45 H 3.457215 4.471214 5.688316 6.113555 5.417252 46 H 3.347722 3.694726 4.801088 5.517410 5.290674 47 H 4.007779 4.731277 5.657185 5.990698 5.435999 48 H 2.667944 3.178247 3.939114 4.281690 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961680 4.921672 0.000000 35 H 2.796334 7.125312 4.721913 3.516440 0.000000 36 H 7.805325 8.858815 8.519179 5.287649 5.201734 37 H 9.092671 8.513476 9.254283 5.685268 6.805136 38 H 11.009526 9.271912 10.903597 7.066628 8.938738 39 H 9.468729 7.461937 9.518718 5.038192 8.088742 40 H 7.144411 6.516439 7.579727 2.784622 5.628429 41 H 3.371822 5.125746 4.123388 3.185477 4.516188 42 H 3.388289 7.777623 4.644123 6.937029 6.028220 43 H 2.134511 7.867171 3.943996 6.556891 4.533768 44 H 2.798987 5.164916 2.695689 3.630444 2.580869 45 H 4.098879 4.603510 3.799220 2.525210 3.094387 46 H 4.288910 7.318331 6.175773 2.625873 3.062902 47 H 4.442383 8.544996 6.759649 3.896194 2.514972 48 H 3.112257 7.776643 5.646739 3.726838 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305030 0.000000 38 H 4.709317 2.464331 0.000000 39 H 6.294089 4.960020 4.302056 0.000000 40 H 4.753305 4.298054 4.959663 2.479336 0.000000 41 H 8.258017 8.867434 10.173447 7.452346 5.538424 42 H 11.070574 12.230830 13.938197 11.673732 9.567606 43 H 9.655049 11.096128 13.091487 11.582479 9.261815 44 H 5.956353 7.008656 8.972696 8.261512 6.070604 45 H 4.828822 5.473555 7.276868 6.600902 4.538073 46 H 5.804530 6.861503 8.438855 6.353899 4.009576 47 H 5.388521 6.969313 8.867980 7.527659 5.133018 48 H 6.710699 8.105680 9.918601 8.071357 5.681016 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552379 7.168954 6.066300 1.778141 0.000000 46 H 3.523210 6.480508 6.127465 4.755515 4.377110 47 H 4.896290 6.911281 6.020667 4.916136 4.848293 48 H 3.518205 5.184330 4.622908 4.442629 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991984852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000040 0.000002 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3048 811. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000018 -0.000003065 -0.000001239 2 9 -0.000001036 -0.000001307 -0.000000253 3 9 0.000001053 0.000003003 0.000000965 4 8 0.000000505 0.000000859 0.000000247 5 7 -0.000002298 0.000000831 0.000000953 6 7 -0.000002017 0.000001420 0.000001317 7 7 -0.000002964 0.000002057 0.000001719 8 7 0.000000567 -0.000000872 -0.000000661 9 7 0.000001256 0.000001210 0.000000122 10 6 -0.000002656 0.000002410 0.000001729 11 6 -0.000002632 0.000001205 0.000001249 12 6 -0.000001243 -0.000000202 0.000000265 13 6 -0.000000202 -0.000000156 0.000000154 14 6 0.000000713 -0.000000998 -0.000000630 15 6 0.000001758 -0.000000896 -0.000000936 16 6 0.000000552 -0.000001622 -0.000000698 17 6 0.000000147 -0.000002687 -0.000001099 18 6 0.000000427 -0.000001568 -0.000000808 19 6 0.000001089 0.000000798 -0.000000052 20 6 0.000000574 -0.000000945 -0.000000659 21 6 0.000000188 -0.000001537 -0.000000588 22 6 0.000000221 -0.000000924 -0.000000532 23 6 0.000001069 0.000000091 -0.000000155 24 6 0.000001317 0.000000812 -0.000000158 25 6 0.000001337 0.000000120 -0.000000303 26 6 0.000000095 0.000000418 0.000000078 27 6 0.000000509 0.000001496 0.000000592 28 6 0.000000566 0.000001965 0.000000518 29 6 0.000000160 0.000001244 0.000000479 30 6 -0.000000430 0.000000123 0.000000261 31 6 -0.000000459 -0.000000232 -0.000000110 32 1 -0.000002870 0.000002985 0.000002124 33 1 -0.000002590 0.000000916 0.000001128 34 1 0.000000468 0.000000602 0.000000052 35 1 0.000000146 -0.000001758 -0.000000780 36 1 -0.000000034 -0.000003418 -0.000001439 37 1 -0.000000332 -0.000002407 -0.000000878 38 1 -0.000000025 -0.000001392 -0.000000568 39 1 0.000001895 0.000001589 0.000000109 40 1 0.000001597 0.000000574 -0.000000208 41 1 0.000000878 0.000002112 0.000000633 42 1 0.000000169 0.000001584 0.000000627 43 1 -0.000000825 -0.000000428 0.000000064 44 1 -0.000001896 -0.000000936 0.000000179 45 1 -0.000001563 -0.000000622 0.000000181 46 1 0.000002374 -0.000000176 -0.000000744 47 1 0.000002397 -0.000001643 -0.000001381 48 1 0.000002026 -0.000000635 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001287 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 0.000000055 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 36 DE= 2.55D-11 DEPred=-1.35D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00230 0.00286 0.00352 0.00696 Eigenvalues --- 0.00824 0.00986 0.01271 0.01397 0.01640 Eigenvalues --- 0.01739 0.01808 0.01886 0.02090 0.02101 Eigenvalues --- 0.02151 0.02159 0.02192 0.02196 0.02202 Eigenvalues --- 0.02208 0.02214 0.02222 0.02233 0.02242 Eigenvalues --- 0.02249 0.02266 0.02271 0.02284 0.02376 Eigenvalues --- 0.02472 0.02490 0.02750 0.03567 0.04401 Eigenvalues --- 0.04655 0.04848 0.05150 0.05434 0.05556 Eigenvalues --- 0.05589 0.05664 0.05956 0.06721 0.06991 Eigenvalues --- 0.07730 0.08465 0.08700 0.09458 0.12705 Eigenvalues --- 0.14973 0.15533 0.15856 0.15968 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16059 0.16190 0.17214 0.17753 Eigenvalues --- 0.18956 0.19724 0.21210 0.21848 0.22027 Eigenvalues --- 0.22604 0.22927 0.23207 0.23592 0.23983 Eigenvalues --- 0.24596 0.24646 0.24850 0.24906 0.25016 Eigenvalues --- 0.25105 0.25155 0.25656 0.25952 0.26612 Eigenvalues --- 0.28092 0.29338 0.30059 0.30513 0.31162 Eigenvalues --- 0.33202 0.33922 0.34396 0.34574 0.34612 Eigenvalues --- 0.34708 0.34792 0.34952 0.35416 0.35487 Eigenvalues --- 0.35506 0.35520 0.35543 0.35591 0.35598 Eigenvalues --- 0.35796 0.35809 0.36114 0.36250 0.37419 Eigenvalues --- 0.39046 0.39310 0.40137 0.42254 0.42542 Eigenvalues --- 0.43052 0.43834 0.45813 0.46072 0.46531 Eigenvalues --- 0.46825 0.46973 0.47352 0.47488 0.47695 Eigenvalues --- 0.48049 0.49540 0.50347 0.50548 0.52440 Eigenvalues --- 0.52969 0.53579 0.54128 0.56092 0.60180 Eigenvalues --- 0.64853 0.68239 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.18536622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39122 0.60878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 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A18 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10958 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 0.00000 2.08642 A55 2.10285 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 A61 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 -0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.968838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.946513 6.664021 2 9 0 -2.012784 10.802627 2.890063 3 9 0 2.348992 9.531862 -0.058552 4 8 0 1.107085 8.410642 4.440558 5 7 0 1.134651 11.169484 5.058019 6 7 0 2.181902 10.899873 5.862980 7 7 0 2.704163 12.552648 4.414233 8 7 0 -0.482827 7.355911 6.490464 9 7 0 3.712396 4.226336 12.040527 10 6 0 3.095862 11.753449 5.441921 11 6 0 1.464722 12.150897 4.199219 12 6 0 -0.086665 10.392500 5.137517 13 6 0 -0.045094 9.172602 4.181972 14 6 0 -1.330093 8.307372 4.365556 15 6 0 -1.303024 7.078771 3.446442 16 6 0 -1.462949 7.860285 5.798195 17 6 0 -2.194777 7.255449 8.035233 18 6 0 -0.875930 7.013138 7.769420 19 6 0 2.938012 4.699499 11.321374 20 6 0 0.107562 6.424892 8.696866 21 6 0 -0.142887 6.373021 10.074339 22 6 0 0.779669 5.805117 10.938677 23 6 0 1.975808 5.286776 10.428240 24 6 0 2.242416 5.340804 9.055908 25 6 0 1.310251 5.907794 8.199578 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174494 9.354241 1.964879 28 6 0 1.264609 9.844108 0.671038 29 6 0 0.284940 10.642508 0.103250 30 6 0 -0.831514 10.958376 0.871057 31 6 0 -0.921438 10.467665 2.162814 32 1 0 4.075736 11.805747 5.894763 33 1 0 0.778457 12.534917 3.456759 34 1 0 0.975854 7.977031 5.303245 35 1 0 -2.195564 8.927411 4.118244 36 1 0 -2.751331 7.050699 8.937697 37 1 0 -1.056934 6.793902 10.479187 38 1 0 0.584560 5.768081 12.004347 39 1 0 3.171458 4.937920 8.668709 40 1 0 1.505901 5.947193 7.134305 41 1 0 1.965225 8.737804 2.372438 42 1 0 0.398076 11.004593 -0.911449 43 1 0 -1.631134 11.579051 0.484336 44 1 0 -0.934606 11.038092 4.903027 45 1 0 -0.171758 10.052250 6.171082 46 1 0 -0.414823 6.478779 3.655069 47 1 0 -2.190647 6.464203 3.610627 48 1 0 -1.282571 7.385415 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827347 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455135 3.839396 5.507789 2.827230 0.000000 6 N 5.986254 5.142284 6.079796 3.061828 1.348105 7 N 7.641734 5.256924 5.408983 4.439321 2.188829 8 N 2.555538 5.213780 7.459462 2.800427 4.383089 9 N 9.343929 12.639473 13.281384 9.058453 10.178776 10 C 7.259306 5.789154 5.979002 4.016506 2.082005 11 C 6.584668 3.952818 5.076405 3.765057 1.345234 12 C 4.072720 2.988174 5.802781 2.416310 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840072 15 C 3.723131 3.831504 5.624932 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271555 17 C 1.717015 6.252069 9.557053 5.015821 5.938735 18 C 2.539577 6.281782 8.832963 4.119064 5.354376 19 C 8.188856 11.525865 12.377455 8.029353 9.183814 20 C 3.984578 7.574918 9.556915 4.801917 6.066900 21 C 4.696791 8.644752 10.902441 6.119952 7.057026 22 C 6.071796 9.876896 11.717100 7.008674 7.967721 23 C 6.755482 10.156653 11.319577 6.809226 8.009562 24 C 6.293522 9.271239 10.032432 5.658121 7.154283 25 C 4.977549 7.949396 9.077971 4.520592 6.130710 26 C 5.240609 2.369373 3.620390 2.355542 2.962333 27 C 6.417435 3.621123 2.346331 2.650266 3.586672 28 C 7.575644 4.072362 1.343759 4.035953 4.584660 29 C 7.801409 3.615453 2.349474 4.946654 5.054647 30 C 6.868296 2.344365 3.607595 4.794837 4.630446 31 C 5.548471 1.353561 4.062746 3.678909 3.619705 32 H 8.064174 6.863275 6.602587 4.738601 3.123291 33 H 6.733451 3.333617 4.882861 4.252705 2.134318 34 H 4.167510 4.768584 5.749076 0.974407 3.205793 35 H 2.834127 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155158 10.634940 6.079562 6.864192 37 H 4.417866 8.635875 11.407923 6.615275 7.303275 38 H 6.771312 10.731404 12.759028 8.029139 8.816418 39 H 7.120633 9.729537 9.896759 5.847964 7.484521 40 H 4.918392 7.346426 8.080708 3.672044 5.632150 41 H 6.582735 4.511761 2.586023 2.262866 3.716890 42 H 8.833868 4.506055 2.588907 5.989595 6.016999 43 H 7.290955 2.556563 4.508561 5.760934 5.360587 44 H 4.095585 2.295634 6.137427 3.359446 2.079209 45 H 3.531120 3.836343 6.740425 2.706479 2.047883 46 H 4.207356 4.672727 5.545356 2.581723 5.135354 47 H 3.480972 4.401451 6.594068 3.918220 5.940726 48 H 4.619058 3.528797 4.881747 3.306431 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478190 6.440009 0.000000 9 N 9.221745 11.335976 7.628717 0.000000 10 C 1.319548 1.359518 5.765830 10.028915 0.000000 11 C 2.201706 1.320549 5.659915 11.372634 2.088753 12 C 2.435184 3.602513 3.347877 10.005298 3.474669 13 C 3.281580 4.363149 2.970036 10.017044 4.256037 14 C 4.614916 5.856616 2.477574 10.049215 5.711662 15 C 5.708344 6.852554 3.164744 10.351286 6.721960 16 C 4.746391 6.426386 1.301641 8.885746 6.005532 17 C 6.095559 8.072891 2.308068 7.753231 7.412701 18 C 5.300147 7.400035 1.381214 6.860127 6.607794 19 C 8.295204 10.461130 6.488171 1.157900 9.184286 20 C 5.688519 7.914081 2.466488 5.385958 6.922292 21 C 6.605495 8.850439 3.731727 4.830876 7.803704 22 C 7.327038 9.581295 4.877033 3.508207 8.423878 23 C 7.238158 9.460004 5.082547 2.596101 8.242316 24 C 6.411060 8.588891 4.250777 3.508679 7.410215 25 C 5.580351 7.773410 2.869363 4.832234 6.705577 26 C 3.969615 4.256902 4.434586 11.373169 4.567132 27 C 4.312661 4.309180 5.217371 11.586847 4.640871 28 C 5.377018 4.839422 6.565849 12.915738 5.455308 29 C 6.069530 5.299609 7.224105 13.979030 6.134891 30 C 5.831244 5.253267 6.684092 13.810306 6.078587 31 C 4.848583 4.749845 5.348266 12.569638 5.342704 32 H 2.099577 2.151986 6.398155 9.764727 1.080719 33 H 3.230004 2.150677 6.133213 12.301283 3.149908 34 H 3.211053 4.971283 1.980664 8.182135 4.333012 35 H 5.108515 6.102235 3.321221 10.943795 6.143110 36 H 6.971858 8.971932 3.350852 7.706124 8.278041 37 H 6.975559 9.170206 4.068828 5.637081 8.198590 38 H 8.161077 10.398697 5.836388 3.487354 9.230206 39 H 6.663049 8.735160 4.893386 3.488283 7.541175 40 H 5.157740 7.243387 2.520726 5.648095 6.253379 41 H 4.111615 4.389532 4.986054 10.811008 4.449065 42 H 7.006132 6.006446 8.299228 14.989434 6.942920 43 H 6.627997 5.931845 7.431494 14.702424 6.852194 44 H 3.263930 3.971579 4.035160 10.905895 4.128779 45 H 2.520537 4.196359 2.732949 9.136646 3.755408 46 H 5.582466 6.869956 2.968746 9.613706 6.583304 47 H 6.623251 7.853287 3.464860 10.531722 7.699152 48 H 6.029776 6.830699 4.169714 11.309402 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826967 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483362 17 C 7.216117 4.762561 4.810846 3.914174 4.677975 18 C 6.679936 4.355449 4.268883 3.669823 4.344520 19 C 10.412445 8.933030 8.937485 8.922829 9.255371 20 C 7.406608 5.333723 5.287484 4.936682 5.475789 21 C 8.395551 6.366441 6.524354 6.143401 6.765576 22 C 9.282160 7.446346 7.594290 7.342908 7.879936 23 C 9.283214 7.636358 7.628864 7.537183 7.918806 24 C 8.400571 6.804266 6.608376 6.600208 6.859795 25 C 7.416405 5.607154 5.351364 5.237282 5.549117 26 C 3.205054 2.506499 1.523988 2.531164 3.006684 27 C 3.591350 3.568493 2.536906 3.623829 3.675716 28 C 4.220116 4.698522 3.806954 4.769014 4.684303 29 C 4.521514 5.054151 4.348047 5.121370 5.137974 30 C 4.215622 4.367803 3.843125 4.414513 4.680413 31 C 3.560053 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181539 6.618163 7.567670 33 H 1.081516 2.857155 3.536853 4.810824 5.839708 34 H 4.344999 2.644031 1.931056 2.511131 3.073740 35 H 4.878023 2.762762 2.165340 1.093001 2.159957 36 H 8.138813 5.719216 5.868825 4.950113 5.679108 37 H 8.630999 6.513430 6.807125 6.304102 7.042813 38 H 10.121020 8.305971 8.554343 8.274360 8.861074 39 H 8.655421 7.268915 6.957697 7.080557 7.202521 40 H 6.863116 5.126810 4.639517 4.612947 4.771883 41 H 3.903439 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107129 43 H 4.869465 5.044342 4.688180 5.085113 5.397615 44 H 2.736870 1.091228 2.188882 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236399 5.759128 10.320610 6.778023 27 C 4.886955 7.253008 6.586175 10.598143 7.418833 28 C 6.137008 8.538143 7.936203 11.945582 8.800210 29 C 6.574822 8.974270 8.560964 12.969366 9.574444 30 C 5.854364 8.178972 7.946968 12.751157 9.092724 31 C 4.506402 6.813592 6.585580 11.491141 7.752206 32 H 6.800957 8.037796 7.141599 9.013395 7.249261 33 H 5.688445 7.594428 7.199033 11.309713 8.077204 34 H 2.491258 4.247040 3.231132 7.128125 3.831414 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818060 2.735073 2.724640 4.588616 2.160761 38 H 6.861919 5.068614 4.649495 2.673397 3.405637 39 H 6.185289 5.879516 4.636442 2.673570 3.405780 40 H 3.776134 4.027186 2.685652 4.597742 2.150615 41 H 4.925265 7.181243 6.338301 9.865986 6.985619 42 H 7.639987 10.041020 9.639102 13.994550 10.647900 43 H 6.488036 8.719363 8.630779 13.625224 9.850587 44 H 3.343490 5.070220 4.941650 9.816828 6.063080 45 H 2.571173 3.922979 3.505246 8.052833 4.428920 46 H 2.756832 4.791377 4.174452 8.554507 5.069074 47 H 2.695190 4.494800 4.396063 9.427245 5.581500 48 H 3.437664 5.711775 5.399370 10.229822 6.521302 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038537 9.087096 9.049375 7.956427 6.741364 27 C 8.739937 9.658220 9.424164 8.217714 7.125160 28 C 10.121835 11.044139 10.792501 9.567752 8.495620 29 C 10.855144 11.876513 11.753651 10.587250 9.435004 30 C 10.305343 11.424052 11.462455 10.392206 9.154385 31 C 8.942286 10.082107 10.176095 9.154748 7.887673 32 H 8.048611 8.503686 8.213349 7.426263 6.909842 33 H 9.089015 10.063264 10.127721 9.233033 8.166755 34 H 5.156332 6.042664 5.873922 4.757767 3.575236 35 H 6.798047 8.069636 8.394678 7.545855 6.169774 36 H 2.924924 4.245392 5.261082 5.279699 4.283398 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328002 9.131629 8.763884 7.502347 6.511030 42 H 11.934472 12.946259 12.797313 11.611558 10.479515 43 H 11.012982 12.183740 12.307883 11.286805 10.016979 44 H 7.009434 8.170179 8.489766 7.732979 6.498199 45 H 5.364044 6.455487 6.741304 6.028945 4.846407 46 H 6.425898 7.411584 7.280923 6.125763 4.894331 47 H 6.780944 7.934575 8.076232 7.110918 5.798651 48 H 7.825973 8.926854 8.916375 7.805774 6.523900 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465444 6.248020 7.018895 7.073667 33 H 3.043398 3.535428 3.903464 3.882112 3.429773 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287437 8.326980 9.605652 10.008370 9.166587 37 H 8.326522 9.166682 10.530579 11.147756 10.474246 38 H 10.060930 10.677054 12.063182 12.864133 12.365055 39 H 8.193316 8.272429 9.574418 10.688376 10.633582 40 H 5.932053 6.200062 7.551026 8.542392 8.354864 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417251 46 H 3.347716 3.694719 4.801080 5.517402 5.290666 47 H 4.007779 4.731277 5.657185 5.990697 5.435999 48 H 2.667944 3.178249 3.939115 4.281689 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961675 4.921666 0.000000 35 H 2.796335 7.125309 4.721913 3.516439 0.000000 36 H 7.805332 8.858824 8.519197 5.287650 5.201735 37 H 9.092687 8.513509 9.254318 5.685279 6.805140 38 H 11.009537 9.271933 10.903620 7.066636 8.938740 39 H 9.468714 7.461872 9.518678 5.038176 8.088738 40 H 7.144394 6.516376 7.579685 2.784596 5.628425 41 H 3.371822 5.125749 4.123377 3.185477 4.516189 42 H 3.388289 7.777631 4.644117 6.937029 6.028223 43 H 2.134511 7.867177 3.943997 6.556891 4.533770 44 H 2.798987 5.164916 2.695693 3.630444 2.580866 45 H 4.098879 4.603510 3.799222 2.525210 3.094382 46 H 4.288904 7.318329 6.175763 2.625877 3.062902 47 H 4.442383 8.544994 6.759647 3.896196 2.514974 48 H 3.112253 7.776647 5.646734 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305020 0.000000 38 H 4.709313 2.464331 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753312 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867445 10.173454 7.452325 5.538400 42 H 11.070578 12.230845 13.938207 11.673713 9.567587 43 H 9.655057 11.096144 13.091499 11.582464 9.261798 44 H 5.956370 7.008685 8.972716 8.261490 6.070579 45 H 4.828836 5.473586 7.276888 6.600879 4.538042 46 H 5.804526 6.861502 8.438857 6.353916 4.009595 47 H 5.388508 6.969299 8.867971 7.527676 5.133038 48 H 6.710692 8.105678 9.918602 8.071369 5.681029 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523204 6.480500 6.127457 4.755513 4.377111 47 H 4.896290 6.911281 6.020666 4.916136 4.848291 48 H 3.518210 5.184328 4.622902 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992138590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000007 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2770 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000144 -0.000003032 -0.000001296 2 9 -0.000000982 -0.000001340 -0.000000272 3 9 0.000001067 0.000003010 0.000000958 4 8 0.000000454 0.000000883 0.000000215 5 7 -0.000002082 0.000000791 0.000000840 6 7 -0.000002000 0.000001401 0.000001286 7 7 -0.000003106 0.000002187 0.000001799 8 7 0.000000700 -0.000000981 -0.000000557 9 7 0.000001315 0.000001186 0.000000182 10 6 -0.000002682 0.000002281 0.000001748 11 6 -0.000002503 0.000001343 0.000001228 12 6 -0.000001473 -0.000000314 0.000000299 13 6 -0.000000079 -0.000000005 0.000000050 14 6 0.000000568 -0.000001175 -0.000000617 15 6 0.000001904 -0.000000868 -0.000000924 16 6 0.000000243 -0.000001458 -0.000000894 17 6 0.000000228 -0.000002692 -0.000001227 18 6 0.000000376 -0.000001616 -0.000000577 19 6 0.000000969 0.000000853 -0.000000156 20 6 0.000000610 -0.000000947 -0.000000644 21 6 0.000000211 -0.000001499 -0.000000707 22 6 0.000000426 -0.000000973 -0.000000528 23 6 0.000001009 0.000000129 -0.000000186 24 6 0.000001367 0.000000700 -0.000000004 25 6 0.000001202 0.000000132 -0.000000234 26 6 0.000000016 0.000000418 0.000000178 27 6 0.000000556 0.000001537 0.000000472 28 6 0.000000596 0.000001913 0.000000641 29 6 0.000000113 0.000001247 0.000000494 30 6 -0.000000417 0.000000138 0.000000174 31 6 -0.000000526 -0.000000215 0.000000042 32 1 -0.000002878 0.000002998 0.000002100 33 1 -0.000002617 0.000000838 0.000001151 34 1 0.000000495 0.000000570 0.000000105 35 1 0.000000137 -0.000001775 -0.000000787 36 1 0.000000010 -0.000003404 -0.000001444 37 1 -0.000000318 -0.000002348 -0.000000892 38 1 0.000000008 -0.000001350 -0.000000591 39 1 0.000001828 0.000001570 0.000000118 40 1 0.000001555 0.000000549 -0.000000240 41 1 0.000000896 0.000002101 0.000000624 42 1 0.000000164 0.000001590 0.000000620 43 1 -0.000000800 -0.000000434 0.000000052 44 1 -0.000001891 -0.000000908 0.000000148 45 1 -0.000001520 -0.000000598 0.000000218 46 1 0.000002333 -0.000000190 -0.000000754 47 1 0.000002359 -0.000001643 -0.000001374 48 1 0.000002016 -0.000000602 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 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 0.000000172 RMS 0.000000038 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 37 DE= 1.32D-11 DEPred=-1.97D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00260 0.00339 0.00413 0.00694 Eigenvalues --- 0.00806 0.00995 0.01290 0.01324 0.01645 Eigenvalues --- 0.01743 0.01808 0.01887 0.02090 0.02101 Eigenvalues --- 0.02151 0.02160 0.02194 0.02196 0.02201 Eigenvalues --- 0.02209 0.02213 0.02223 0.02233 0.02241 Eigenvalues --- 0.02243 0.02267 0.02269 0.02285 0.02379 Eigenvalues --- 0.02476 0.02493 0.02752 0.03551 0.04409 Eigenvalues --- 0.04667 0.04857 0.05115 0.05384 0.05557 Eigenvalues --- 0.05577 0.05662 0.05938 0.06729 0.06986 Eigenvalues --- 0.07730 0.08488 0.08677 0.09442 0.12701 Eigenvalues --- 0.15032 0.15545 0.15787 0.15969 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16023 0.16060 0.16170 0.17331 0.17719 Eigenvalues --- 0.19038 0.19503 0.21126 0.21993 0.22023 Eigenvalues --- 0.22818 0.22920 0.23175 0.23572 0.24026 Eigenvalues --- 0.24610 0.24679 0.24869 0.24927 0.24999 Eigenvalues --- 0.25091 0.25146 0.25611 0.25950 0.26792 Eigenvalues --- 0.28001 0.29354 0.30044 0.30547 0.31132 Eigenvalues --- 0.33198 0.33908 0.34398 0.34577 0.34602 Eigenvalues --- 0.34706 0.34778 0.34942 0.35412 0.35482 Eigenvalues --- 0.35500 0.35515 0.35542 0.35585 0.35597 Eigenvalues --- 0.35797 0.35836 0.36117 0.36235 0.37231 Eigenvalues --- 0.39079 0.39284 0.40130 0.42239 0.42552 Eigenvalues --- 0.43089 0.43841 0.45823 0.46104 0.46539 Eigenvalues --- 0.46902 0.46974 0.47347 0.47375 0.47675 Eigenvalues --- 0.48042 0.49501 0.50036 0.50405 0.52568 Eigenvalues --- 0.53043 0.53585 0.54154 0.56083 0.60175 Eigenvalues --- 0.64737 0.68148 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.72297635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38336647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.225796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.946548 6.664029 2 9 0 -2.012788 10.802613 2.890059 3 9 0 2.349004 9.531879 -0.058547 4 8 0 1.107093 8.410647 4.440560 5 7 0 1.134638 11.169494 5.058016 6 7 0 2.181894 10.899891 5.862973 7 7 0 2.704130 12.552683 4.414235 8 7 0 -0.482824 7.355899 6.490461 9 7 0 3.712380 4.226297 12.040522 10 6 0 3.095842 11.753482 5.441917 11 6 0 1.464694 12.150917 4.199222 12 6 0 -0.086671 10.392498 5.137516 13 6 0 -0.045090 9.172600 4.181971 14 6 0 -1.330084 8.307362 4.365552 15 6 0 -1.303000 7.078756 3.446444 16 6 0 -1.462942 7.860284 5.798194 17 6 0 -2.194765 7.255483 8.035243 18 6 0 -0.875924 7.013145 7.769423 19 6 0 2.937999 4.699467 11.321370 20 6 0 0.107563 6.424889 8.696867 21 6 0 -0.142867 6.373055 10.074344 22 6 0 0.779684 5.805142 10.938681 23 6 0 1.975800 5.286753 10.428237 24 6 0 2.242389 5.340744 9.055900 25 6 0 1.310229 5.907744 8.199572 26 6 0 0.060311 9.664761 2.743497 27 6 0 1.174502 9.354248 1.964881 28 6 0 1.264616 9.844117 0.671041 29 6 0 0.284942 10.642509 0.103250 30 6 0 -0.831515 10.958370 0.871055 31 6 0 -0.921438 10.467658 2.162812 32 1 0 4.075716 11.805789 5.894756 33 1 0 0.778422 12.534932 3.456766 34 1 0 0.975862 7.977033 5.303245 35 1 0 -2.195559 8.927392 4.118233 36 1 0 -2.751315 7.050752 8.937712 37 1 0 -1.056895 6.793973 10.479197 38 1 0 0.584591 5.768134 12.004355 39 1 0 3.171413 4.937823 8.668696 40 1 0 1.505864 5.947115 7.134296 41 1 0 1.965237 8.737817 2.372441 42 1 0 0.398078 11.004595 -0.911448 43 1 0 -1.631139 11.579039 0.484332 44 1 0 -0.934618 11.038083 4.903028 45 1 0 -0.171758 10.052248 6.171081 46 1 0 -0.414799 6.478768 3.655082 47 1 0 -2.190623 6.464186 3.610624 48 1 0 -1.282538 7.385396 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827324 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661083 4.226016 4.800153 0.000000 5 N 5.455102 3.839392 5.507784 2.827232 0.000000 6 N 5.986228 5.142280 6.079785 3.061828 1.348105 7 N 7.641700 5.256917 5.408988 4.439333 2.188828 8 N 2.555538 5.213781 7.459466 2.800433 4.383102 9 N 9.343929 12.639479 13.281395 9.058462 10.178808 10 C 7.259278 5.789148 5.978996 4.016513 2.082005 11 C 6.584632 3.952811 5.076412 3.765068 1.345234 12 C 4.072686 2.988174 5.802780 2.416310 1.449703 13 C 4.022265 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882838 2.440518 3.840073 15 C 3.723151 3.831510 5.624936 2.927584 5.027263 16 C 1.734241 4.173353 7.185164 2.958234 4.271552 17 C 1.717015 6.252052 9.557052 5.015817 5.938711 18 C 2.539576 6.281776 8.832966 4.119065 5.354374 19 C 8.188856 11.525870 12.377465 8.029360 9.183843 20 C 3.984578 7.574917 9.556920 4.801921 6.066910 21 C 4.696792 8.644740 10.902434 6.119944 7.057010 22 C 6.071797 9.876888 11.717097 7.008668 7.967715 23 C 6.755481 10.156656 11.319586 6.809233 8.009586 24 C 6.293521 9.271253 10.032454 5.658142 7.154336 25 C 4.977547 7.949409 9.077992 4.520615 6.130760 26 C 5.240598 2.369373 3.620390 2.355542 2.962329 27 C 6.417429 3.621123 2.346331 2.650267 3.586668 28 C 7.575637 4.072363 1.343759 4.035954 4.584655 29 C 7.801398 3.615453 2.349474 4.946655 5.054641 30 C 6.868282 2.344365 3.607595 4.794837 4.630440 31 C 5.548454 1.353561 4.062747 3.678909 3.619700 32 H 8.064149 6.863269 6.602577 4.738607 3.123291 33 H 6.733410 3.333608 4.882876 4.252716 2.134317 34 H 4.167506 4.768584 5.749076 0.974407 3.205800 35 H 2.834124 2.249059 6.201931 3.358337 4.123157 36 H 2.452945 7.155137 10.634939 6.079557 6.864162 37 H 4.417868 8.635852 11.407907 6.615257 7.303233 38 H 6.771314 10.731390 12.759018 8.029127 8.816398 39 H 7.120632 9.729560 9.896791 5.847996 7.484596 40 H 4.918388 7.346449 8.080743 3.672087 5.632227 41 H 6.582732 4.511761 2.586023 2.262867 3.716888 42 H 8.833858 4.506055 2.588908 5.989596 6.016993 43 H 7.290938 2.556564 4.508560 5.760934 5.360582 44 H 4.095542 2.295635 6.137430 3.359446 2.079209 45 H 3.531087 3.836345 6.740422 2.706477 2.047883 46 H 4.207373 4.672736 5.545371 2.581722 5.135356 47 H 3.481007 4.401453 6.594071 3.918219 5.940726 48 H 4.619077 3.528808 4.881745 3.306420 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478208 6.440027 0.000000 9 N 9.221787 11.336028 7.628717 0.000000 10 C 1.319547 1.359518 5.765850 10.028969 0.000000 11 C 2.201706 1.320548 5.659929 11.372672 2.088753 12 C 2.435185 3.602514 3.347884 10.005314 3.474669 13 C 3.281579 4.363155 2.970041 10.017052 4.256039 14 C 4.614918 5.856620 2.477573 10.049213 5.711666 15 C 5.708342 6.852560 3.164733 10.351267 6.721962 16 C 4.746392 6.426386 1.301641 8.885746 6.005534 17 C 6.095541 8.072868 2.308068 7.753231 7.412682 18 C 5.300151 7.400037 1.381214 6.860127 6.607799 19 C 8.295244 10.461177 6.488170 1.157901 9.184336 20 C 5.688537 7.914098 2.466488 5.385958 6.922313 21 C 6.605483 8.850425 3.731725 4.830875 7.803692 22 C 7.327038 9.581294 4.877031 3.508206 8.423880 23 C 7.238193 9.460044 5.082547 2.596101 8.242359 24 C 6.411128 8.588965 4.250778 3.508679 7.410295 25 C 5.580415 7.773477 2.869365 4.832234 6.705649 26 C 3.969609 4.256905 4.434589 11.373178 4.567130 27 C 4.312653 4.309186 5.217375 11.586857 4.640867 28 C 5.377008 4.839425 6.565853 12.915748 5.455302 29 C 6.069520 5.299606 7.224107 13.979040 6.134882 30 C 5.831235 5.253261 6.684094 13.810314 6.078579 31 C 4.848576 4.749840 5.348268 12.569646 5.342697 32 H 2.099577 2.151986 6.398177 9.764791 1.080719 33 H 3.230003 2.150677 6.133223 12.301316 3.149908 34 H 3.211061 4.971300 1.980670 8.182142 4.333026 35 H 5.108519 6.102237 3.321222 10.943797 6.143114 36 H 6.971833 8.971899 3.350852 7.706123 8.278014 37 H 6.975518 9.170159 4.068825 5.637081 8.198546 38 H 8.161059 10.398676 5.836386 3.487353 9.230188 39 H 6.663144 8.735267 4.893388 3.488284 7.541288 40 H 5.157836 7.243487 2.520729 5.648095 6.253485 41 H 4.111608 4.389543 4.986059 10.811018 4.449065 42 H 7.006121 6.006442 8.299230 14.989444 6.942910 43 H 6.627989 5.931836 7.431495 14.702433 6.852184 44 H 3.263930 3.971576 4.035163 10.905908 4.128778 45 H 2.520537 4.196357 2.732958 9.136660 3.755408 46 H 5.582466 6.869969 2.968730 9.613679 6.583311 47 H 6.623252 7.853292 3.464851 10.531703 7.699156 48 H 6.029769 6.830701 4.169703 11.309381 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339179 1.550144 0.000000 14 C 4.755141 2.547508 1.559983 0.000000 15 C 5.826973 3.914085 2.550984 1.534589 0.000000 16 C 5.434822 2.956810 2.518860 1.506650 2.483363 17 C 7.216091 4.762535 4.810836 3.914174 4.677986 18 C 6.679934 4.355442 4.268881 3.669822 4.344518 19 C 10.412480 8.933045 8.937493 8.922827 9.255352 20 C 7.406619 5.333725 5.287486 4.936681 5.475780 21 C 8.395535 6.366424 6.524345 6.143398 6.765573 22 C 9.282155 7.446336 7.594285 7.342905 7.879928 23 C 9.283244 7.636370 7.628870 7.537181 7.918790 24 C 8.400630 6.804298 6.608395 6.600209 6.859772 25 C 7.416459 5.607186 5.351383 5.237283 5.549096 26 C 3.205058 2.506498 1.523988 2.531165 3.006688 27 C 3.591357 3.568492 2.536906 3.623830 3.675719 28 C 4.220120 4.698521 3.806953 4.769014 4.684307 29 C 4.521514 5.054150 4.348047 5.121370 5.137980 30 C 4.215619 4.367802 3.843124 4.414513 4.680420 31 C 3.560050 3.090526 2.553852 3.112223 3.643893 32 H 3.132314 4.460524 5.181541 6.618167 7.567672 33 H 1.081516 2.857154 3.536858 4.810825 5.839715 34 H 4.345012 2.644034 1.931057 2.511130 3.073731 35 H 4.878024 2.762767 2.165341 1.093001 2.159957 36 H 8.138778 5.719186 5.868814 4.950113 5.679122 37 H 8.630953 6.513392 6.807105 6.304097 7.042818 38 H 10.120998 8.305950 8.554331 8.274356 8.861070 39 H 8.655508 7.268963 6.957725 7.080559 7.202491 40 H 6.863200 5.126863 4.639552 4.612950 4.771853 41 H 3.903450 3.820201 2.739498 3.875167 3.819337 42 H 5.345153 6.099148 5.430977 6.173195 6.107135 43 H 4.869459 5.044342 4.688180 5.085113 5.397622 44 H 2.736867 1.091228 2.188882 2.811069 4.234808 45 H 3.312192 1.091452 2.178620 2.765191 4.188676 46 H 6.000154 4.197923 2.769662 2.164779 1.091978 47 H 6.785772 4.710590 3.502179 2.169733 1.092029 48 H 5.787995 4.239837 2.811931 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715921 3.024384 2.501949 3.721251 1.401016 22 C 5.973072 4.402362 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758775 2.487209 3.722256 1.400410 26 C 3.861038 6.236391 5.759126 10.320618 6.778025 27 C 4.886955 7.253004 6.586176 10.598151 7.418837 28 C 6.137008 8.538139 7.936204 11.945591 8.800214 29 C 6.574820 8.974263 8.560963 12.969374 9.574446 30 C 5.854360 8.178962 7.946965 12.751165 9.092725 31 C 4.506398 6.813580 6.585576 11.491148 7.752206 32 H 6.800961 8.037780 7.141607 9.013454 7.249286 33 H 5.688438 7.594397 7.199027 11.309743 8.077210 34 H 2.491259 4.247037 3.231134 7.128131 3.831418 35 H 2.120782 4.258902 4.328621 9.803773 5.703576 36 H 3.488814 1.079868 2.209843 6.601414 2.936477 37 H 4.818058 2.735078 2.724640 4.588616 2.160761 38 H 6.861918 5.068617 4.649496 2.673397 3.405636 39 H 6.185290 5.879514 4.636442 2.673570 3.405780 40 H 3.776135 4.027181 2.685651 4.597742 2.150614 41 H 4.925267 7.181243 6.338304 9.865996 6.985624 42 H 7.639986 10.041014 9.639101 13.994559 10.647902 43 H 6.488032 8.719350 8.630775 13.625232 9.850588 44 H 3.343479 5.070187 4.941638 9.816839 6.063078 45 H 2.571168 3.922951 3.505237 8.052846 4.428921 46 H 2.756831 4.791385 4.174445 8.554480 5.069059 47 H 2.695195 4.494822 4.396066 9.427227 5.581494 48 H 3.437664 5.711784 5.399367 10.229801 6.521292 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038528 9.087090 9.049381 7.956446 6.741382 27 C 8.739930 9.658215 9.424171 8.217734 7.125180 28 C 10.121827 11.044134 10.792508 9.567773 8.495640 29 C 10.855135 11.876508 11.753658 10.587268 9.435022 30 C 10.305333 11.424046 11.462461 10.392224 9.154401 31 C 8.942275 10.082100 10.176101 9.154765 7.887689 32 H 8.048602 8.503692 8.213400 7.426354 6.909922 33 H 9.088995 10.063256 10.127745 9.233084 8.166801 34 H 5.156325 6.042660 5.873928 4.757787 3.575258 35 H 6.798047 8.069636 8.394679 7.545859 6.169777 36 H 2.924929 4.245395 5.261081 5.279695 4.283394 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327996 9.131625 8.763892 7.502369 6.511053 42 H 11.934463 12.946254 12.797320 11.611577 10.479532 43 H 11.012972 12.183734 12.307889 11.286821 10.016994 44 H 7.009413 8.170166 8.489774 7.733007 6.498224 45 H 5.364024 6.455475 6.741314 6.028976 4.846439 46 H 6.425889 7.411570 7.280899 6.125731 4.894301 47 H 6.780951 7.934575 8.076217 7.110890 5.798624 48 H 7.825968 8.926844 8.916357 7.805750 6.523878 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535153 5.465438 6.248011 7.018884 7.073657 33 H 3.043405 3.535442 3.903477 3.882120 3.429774 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742729 4.021995 4.969540 5.021414 4.065667 36 H 7.287427 8.326975 9.605647 10.008361 9.166574 37 H 8.326502 9.166664 10.530561 11.147736 10.474226 38 H 10.060918 10.677043 12.063170 12.864121 12.365043 39 H 8.193344 8.272461 9.574449 10.688405 10.633609 40 H 5.932085 6.200098 7.551059 8.542422 8.354891 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968065 4.034079 45 H 3.457215 4.471213 5.688315 6.113555 5.417252 46 H 3.347726 3.694732 4.801095 5.517417 5.290680 47 H 4.007780 4.731279 5.657187 5.990699 5.436001 48 H 2.667945 3.178246 3.939115 4.281693 3.911771 31 32 33 34 35 31 C 0.000000 32 H 6.378837 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961689 4.921677 0.000000 35 H 2.796332 7.125314 4.721911 3.516439 0.000000 36 H 7.805317 8.858799 8.519158 5.287646 5.201733 37 H 9.092666 8.513466 9.254271 5.685263 6.805137 38 H 11.009524 9.271916 10.903596 7.066626 8.938739 39 H 9.468740 7.462001 9.518754 5.038204 8.088743 40 H 7.144421 6.516491 7.579757 2.784639 5.628429 41 H 3.371823 5.125747 4.123393 3.185477 4.516187 42 H 3.388289 7.777618 4.644124 6.937029 6.028218 43 H 2.134511 7.867166 3.943993 6.556891 4.533766 44 H 2.798989 5.164915 2.695688 3.630445 2.580870 45 H 4.098879 4.603509 3.799219 2.525210 3.094391 46 H 4.288915 7.318334 6.175777 2.625867 3.062903 47 H 4.442384 8.544998 6.759649 3.896191 2.514971 48 H 3.112261 7.776642 5.646741 3.726831 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305032 0.000000 38 H 4.709318 2.464331 0.000000 39 H 6.294089 4.960020 4.302056 0.000000 40 H 4.753304 4.298054 4.959663 2.479336 0.000000 41 H 8.258017 8.867429 10.173444 7.452358 5.538438 42 H 11.070570 12.230825 13.938195 11.673743 9.567616 43 H 9.655041 11.096123 13.091486 11.582490 9.261823 44 H 5.956331 7.008644 8.972692 8.261532 6.070623 45 H 4.828803 5.473544 7.276866 6.600925 4.538095 46 H 5.804537 6.861500 8.438847 6.353877 4.009554 47 H 5.388535 6.969318 8.867977 7.527636 5.132996 48 H 6.710706 8.105680 9.918596 8.071339 5.681000 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965344 4.505846 0.000000 45 H 4.552378 7.168954 6.066301 1.778141 0.000000 46 H 3.523215 6.480515 6.127471 4.755515 4.377108 47 H 4.896291 6.911282 6.020668 4.916136 4.848294 48 H 3.518202 5.184334 4.622913 4.442631 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359463 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990750978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000005 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000003075 -0.000001235 2 9 -0.000001040 -0.000001283 -0.000000240 3 9 0.000001076 0.000002996 0.000000945 4 8 0.000000535 0.000000875 0.000000296 5 7 -0.000002509 0.000000774 0.000001056 6 7 -0.000002031 0.000001451 0.000001212 7 7 -0.000002804 0.000002011 0.000001807 8 7 0.000000519 -0.000000800 -0.000000735 9 7 0.000001193 0.000001254 0.000000055 10 6 -0.000002586 0.000002529 0.000001668 11 6 -0.000002715 0.000001044 0.000001333 12 6 -0.000001059 -0.000000205 0.000000192 13 6 -0.000000339 -0.000000140 0.000000159 14 6 0.000000828 -0.000000855 -0.000000608 15 6 0.000001701 -0.000000872 -0.000000881 16 6 0.000000635 -0.000001825 -0.000000550 17 6 0.000000021 -0.000002751 -0.000001066 18 6 0.000000464 -0.000001466 -0.000000996 19 6 0.000001189 0.000000740 0.000000048 20 6 0.000000574 -0.000000963 -0.000000572 21 6 0.000000163 -0.000001532 -0.000000556 22 6 0.000000228 -0.000000944 -0.000000566 23 6 0.000001069 0.000000082 -0.000000098 24 6 0.000001268 0.000000849 -0.000000195 25 6 0.000001400 0.000000077 -0.000000379 26 6 0.000000106 0.000000426 0.000000036 27 6 0.000000523 0.000001460 0.000000630 28 6 0.000000482 0.000002005 0.000000513 29 6 0.000000215 0.000001246 0.000000437 30 6 -0.000000414 0.000000098 0.000000315 31 6 -0.000000446 -0.000000230 -0.000000161 32 1 -0.000002868 0.000002978 0.000002118 33 1 -0.000002609 0.000000970 0.000001073 34 1 0.000000487 0.000000568 0.000000030 35 1 0.000000138 -0.000001756 -0.000000794 36 1 -0.000000024 -0.000003422 -0.000001411 37 1 -0.000000345 -0.000002393 -0.000000893 38 1 -0.000000030 -0.000001397 -0.000000557 39 1 0.000001910 0.000001603 0.000000110 40 1 0.000001584 0.000000603 -0.000000203 41 1 0.000000868 0.000002118 0.000000633 42 1 0.000000169 0.000001578 0.000000639 43 1 -0.000000836 -0.000000426 0.000000073 44 1 -0.000001948 -0.000000930 0.000000147 45 1 -0.000001568 -0.000000609 0.000000182 46 1 0.000002393 -0.000000166 -0.000000740 47 1 0.000002400 -0.000001655 -0.000001383 48 1 0.000002036 -0.000000642 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003422 RMS 0.000001290 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 0.000000085 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 38 DE= -1.46D-11 DEPred=-1.23D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00219 0.00286 0.00350 0.00695 Eigenvalues --- 0.00816 0.00986 0.01270 0.01412 0.01640 Eigenvalues --- 0.01741 0.01809 0.01886 0.02087 0.02101 Eigenvalues --- 0.02150 0.02159 0.02192 0.02196 0.02202 Eigenvalues --- 0.02207 0.02213 0.02223 0.02234 0.02242 Eigenvalues --- 0.02252 0.02266 0.02271 0.02284 0.02380 Eigenvalues --- 0.02471 0.02490 0.02752 0.03572 0.04400 Eigenvalues --- 0.04685 0.04831 0.05152 0.05447 0.05548 Eigenvalues --- 0.05601 0.05664 0.05965 0.06718 0.06993 Eigenvalues --- 0.07770 0.08461 0.08719 0.09463 0.12706 Eigenvalues --- 0.14697 0.15498 0.15867 0.15969 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16025 0.16068 0.16204 0.17201 0.17783 Eigenvalues --- 0.18964 0.19778 0.21171 0.21770 0.22027 Eigenvalues --- 0.22576 0.22935 0.23227 0.23611 0.23972 Eigenvalues --- 0.24609 0.24646 0.24859 0.24874 0.25026 Eigenvalues --- 0.25121 0.25143 0.25705 0.25951 0.26503 Eigenvalues --- 0.28182 0.29340 0.30038 0.30498 0.31131 Eigenvalues --- 0.33209 0.33935 0.34370 0.34574 0.34609 Eigenvalues --- 0.34706 0.34787 0.34964 0.35418 0.35487 Eigenvalues --- 0.35508 0.35514 0.35544 0.35589 0.35599 Eigenvalues --- 0.35804 0.35835 0.36119 0.36247 0.37411 Eigenvalues --- 0.39106 0.39352 0.40225 0.42256 0.42542 Eigenvalues --- 0.43032 0.43822 0.45809 0.46033 0.46502 Eigenvalues --- 0.46826 0.46973 0.47342 0.47471 0.47674 Eigenvalues --- 0.48045 0.49478 0.50422 0.50476 0.52375 Eigenvalues --- 0.52957 0.53580 0.54173 0.56101 0.60151 Eigenvalues --- 0.64848 0.68308 1.30333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.44047582D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32877 0.67123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45975 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-0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.236840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.946523 6.664024 2 9 0 -2.012785 10.802623 2.890062 3 9 0 2.348997 9.531865 -0.058550 4 8 0 1.107088 8.410644 4.440560 5 7 0 1.134646 11.169489 5.058018 6 7 0 2.181899 10.899881 5.862978 7 7 0 2.704151 12.552660 4.414232 8 7 0 -0.482826 7.355908 6.490464 9 7 0 3.712391 4.226322 12.040524 10 6 0 3.095855 11.753461 5.441918 11 6 0 1.464712 12.150904 4.199219 12 6 0 -0.086668 10.392500 5.137517 13 6 0 -0.045093 9.172602 4.181972 14 6 0 -1.330090 8.307370 4.365555 15 6 0 -1.303016 7.078767 3.446444 16 6 0 -1.462947 7.860286 5.798196 17 6 0 -2.194774 7.255459 8.035237 18 6 0 -0.875928 7.013140 7.769421 19 6 0 2.938008 4.699488 11.321372 20 6 0 0.107562 6.424891 8.696866 21 6 0 -0.142880 6.373032 10.074340 22 6 0 0.779674 5.805125 10.938678 23 6 0 1.975805 5.286768 10.428239 24 6 0 2.242407 5.340784 9.055905 25 6 0 1.310244 5.907777 8.199576 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174497 9.354242 1.964880 28 6 0 1.264612 9.844110 0.671040 29 6 0 0.284941 10.642507 0.103250 30 6 0 -0.831514 10.958374 0.871056 31 6 0 -0.921438 10.467662 2.162813 32 1 0 4.075729 11.805761 5.894759 33 1 0 0.778445 12.534923 3.456761 34 1 0 0.975856 7.977033 5.303246 35 1 0 -2.195562 8.927406 4.118241 36 1 0 -2.751327 7.050714 8.937701 37 1 0 -1.056921 6.793925 10.479191 38 1 0 0.584571 5.768098 12.004349 39 1 0 3.171443 4.937888 8.668704 40 1 0 1.505889 5.947167 7.134302 41 1 0 1.965229 8.737808 2.372440 42 1 0 0.398078 11.004592 -0.911449 43 1 0 -1.631135 11.579046 0.484334 44 1 0 -0.934611 11.038089 4.903027 45 1 0 -0.171758 10.052251 6.171082 46 1 0 -0.414814 6.478777 3.655074 47 1 0 -2.190639 6.464197 3.610628 48 1 0 -1.282560 7.385409 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827341 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455125 3.839394 5.507788 2.827231 0.000000 6 N 5.986247 5.142282 6.079793 3.061828 1.348105 7 N 7.641724 5.256921 5.408984 4.439324 2.188829 8 N 2.555538 5.213781 7.459463 2.800429 4.383094 9 N 9.343929 12.639475 13.281386 9.058455 10.178787 10 C 7.259299 5.789151 5.979000 4.016508 2.082005 11 C 6.584658 3.952814 5.076408 3.765061 1.345234 12 C 4.072710 2.988174 5.802781 2.416310 1.449703 13 C 4.022275 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723137 3.831506 5.624932 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958234 4.271554 17 C 1.717015 6.252065 9.557053 5.015820 5.938728 18 C 2.539576 6.281781 8.832964 4.119064 5.354377 19 C 8.188856 11.525867 12.377457 8.029354 9.183824 20 C 3.984578 7.574919 9.556915 4.801918 6.066904 21 C 4.696791 8.644749 10.902438 6.119948 7.057022 22 C 6.071796 9.876894 11.717098 7.008671 7.967720 23 C 6.755481 10.156654 11.319579 6.809227 8.009571 24 C 6.293521 9.271244 10.032438 5.658127 7.154301 25 C 4.977548 7.949401 9.077977 4.520599 6.130728 26 C 5.240606 2.369373 3.620390 2.355542 2.962332 27 C 6.417433 3.621123 2.346331 2.650266 3.586672 28 C 7.575642 4.072362 1.343759 4.035953 4.584660 29 C 7.801406 3.615453 2.349474 4.946654 5.054645 30 C 6.868292 2.344365 3.607594 4.794837 4.630444 31 C 5.548467 1.353561 4.062746 3.678909 3.619704 32 H 8.064167 6.863272 6.602583 4.738602 3.123291 33 H 6.733439 3.333613 4.882868 4.252709 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205796 35 H 2.834127 2.249060 6.201933 3.358337 4.123154 36 H 2.452945 7.155153 10.634940 6.079561 6.864184 37 H 4.417867 8.635868 11.407917 6.615269 7.303262 38 H 6.771313 10.731400 12.759024 8.029134 8.816412 39 H 7.120632 9.729545 9.896767 5.847974 7.484547 40 H 4.918390 7.346434 8.080718 3.672058 5.632177 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833865 4.506055 2.588907 5.989595 6.016998 43 H 7.290950 2.556563 4.508561 5.760934 5.360585 44 H 4.095573 2.295634 6.137429 3.359446 2.079209 45 H 3.531111 3.836344 6.740424 2.706479 2.047883 46 H 4.207361 4.672729 5.545358 2.581722 5.135354 47 H 3.480982 4.401453 6.594068 3.918220 5.940726 48 H 4.619064 3.528801 4.881747 3.306428 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478196 6.440015 0.000000 9 N 9.221760 11.335994 7.628717 0.000000 10 C 1.319548 1.359518 5.765837 10.028934 0.000000 11 C 2.201706 1.320549 5.659919 11.372647 2.088753 12 C 2.435184 3.602513 3.347880 10.005304 3.474669 13 C 3.281580 4.363150 2.970037 10.017046 4.256037 14 C 4.614916 5.856616 2.477574 10.049214 5.711663 15 C 5.708343 6.852555 3.164740 10.351278 6.721960 16 C 4.746392 6.426386 1.301641 8.885746 6.005533 17 C 6.095555 8.072886 2.308068 7.753231 7.412697 18 C 5.300150 7.400037 1.381214 6.860127 6.607797 19 C 8.295218 10.461146 6.488170 1.157900 9.184303 20 C 5.688526 7.914088 2.466488 5.385958 6.922300 21 C 6.605493 8.850436 3.731726 4.830875 7.803701 22 C 7.327039 9.581296 4.877032 3.508206 8.423881 23 C 7.238171 9.460019 5.082547 2.596100 8.242331 24 C 6.411084 8.588916 4.250777 3.508679 7.410243 25 C 5.580374 7.773433 2.869363 4.832233 6.705602 26 C 3.969613 4.256902 4.434587 11.373171 4.567131 27 C 4.312659 4.309181 5.217372 11.586849 4.640869 28 C 5.377015 4.839422 6.565850 12.915739 5.455305 29 C 6.069527 5.299606 7.224105 13.979032 6.134887 30 C 5.831241 5.253263 6.684092 13.810308 6.078584 31 C 4.848581 4.749842 5.348267 12.569641 5.342701 32 H 2.099577 2.151986 6.398163 9.764750 1.080719 33 H 3.230004 2.150677 6.133217 12.301295 3.149908 34 H 3.211056 4.971289 1.980665 8.182137 4.333017 35 H 5.108516 6.102235 3.321221 10.943795 6.143110 36 H 6.971853 8.971924 3.350852 7.706123 8.278035 37 H 6.975547 9.170192 4.068827 5.637081 8.198577 38 H 8.161072 10.398692 5.836387 3.487354 9.230202 39 H 6.663082 8.735196 4.893387 3.488283 7.541213 40 H 5.157773 7.243421 2.520727 5.648095 6.253415 41 H 4.111613 4.389535 4.986055 10.811009 4.449065 42 H 7.006128 6.006444 8.299228 14.989436 6.942916 43 H 6.627994 5.931841 7.431494 14.702426 6.852190 44 H 3.263930 3.971578 4.035161 10.905900 4.128779 45 H 2.520537 4.196359 2.732953 9.136651 3.755409 46 H 5.582466 6.869958 2.968741 9.613696 6.583305 47 H 6.623251 7.853288 3.464856 10.531713 7.699153 48 H 6.029775 6.830699 4.169710 11.309394 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550983 1.534589 0.000000 16 C 5.434824 2.956815 2.518861 1.506650 2.483362 17 C 7.216110 4.762554 4.810843 3.914174 4.677977 18 C 6.679937 4.355448 4.268882 3.669823 4.344519 19 C 10.412457 8.933035 8.937487 8.922828 9.255363 20 C 7.406613 5.333725 5.287484 4.936682 5.475785 21 C 8.395547 6.366436 6.524351 6.143400 6.765574 22 C 9.282160 7.446343 7.594288 7.342906 7.879932 23 C 9.283225 7.636363 7.628865 7.537182 7.918800 24 C 8.400591 6.804277 6.608381 6.600208 6.859786 25 C 7.416424 5.607166 5.351370 5.237282 5.549109 26 C 3.205055 2.506499 1.523988 2.531164 3.006685 27 C 3.591353 3.568493 2.536906 3.623829 3.675716 28 C 4.220117 4.698522 3.806954 4.769014 4.684304 29 C 4.521514 5.054151 4.348047 5.121370 5.137975 30 C 4.215620 4.367803 3.843124 4.414513 4.680415 31 C 3.560051 3.090527 2.553853 3.112223 3.643888 32 H 3.132314 4.460524 5.181539 6.618163 7.567670 33 H 1.081516 2.857155 3.536855 4.810824 5.839710 34 H 4.345004 2.644033 1.931057 2.511130 3.073736 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138804 5.719208 5.868822 4.950113 5.679111 37 H 8.630985 6.513418 6.807119 6.304100 7.042814 38 H 10.121014 8.305965 8.554339 8.274358 8.861072 39 H 8.655450 7.268931 6.957706 7.080557 7.202510 40 H 6.863144 5.126829 4.639528 4.612948 4.771872 41 H 3.903443 3.820202 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107131 43 H 4.869463 5.044342 4.688180 5.085113 5.397617 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721251 1.401016 22 C 5.973072 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455089 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759127 10.320612 6.778023 27 C 4.886955 7.253007 6.586175 10.598144 7.418833 28 C 6.137008 8.538142 7.936203 11.945584 8.800211 29 C 6.574821 8.974268 8.560964 12.969368 9.574444 30 C 5.854363 8.178970 7.946967 12.751159 9.092725 31 C 4.506401 6.813589 6.585579 11.491143 7.752206 32 H 6.800959 8.037793 7.141603 9.013416 7.249271 33 H 5.688443 7.594419 7.199033 11.309724 8.077207 34 H 2.491258 4.247039 3.231132 7.128126 3.831415 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818060 2.735075 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776134 4.027184 2.685652 4.597742 2.150615 41 H 4.925265 7.181243 6.338301 9.865988 6.985620 42 H 7.639987 10.041019 9.639102 13.994552 10.647900 43 H 6.488035 8.719359 8.630778 13.625226 9.850587 44 H 3.343486 5.070211 4.941647 9.816832 6.063080 45 H 2.571172 3.922972 3.505244 8.052838 4.428921 46 H 2.756832 4.791380 4.174449 8.554497 5.069068 47 H 2.695190 4.494805 4.396062 9.427237 5.581496 48 H 3.437664 5.711777 5.399369 10.229814 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038534 9.087093 9.049376 7.956433 6.741370 27 C 8.739934 9.658218 9.424165 8.217719 7.125165 28 C 10.121832 11.044137 10.792502 9.567758 8.495626 29 C 10.855141 11.876511 11.753653 10.587255 9.435009 30 C 10.305340 11.424050 11.462456 10.392211 9.154390 31 C 8.942283 10.082105 10.176097 9.154753 7.887678 32 H 8.048610 8.503690 8.213367 7.426294 6.909870 33 H 9.089009 10.063263 10.127730 9.233051 8.166771 34 H 5.156329 6.042662 5.873923 4.757773 3.575243 35 H 6.798047 8.069636 8.394678 7.545856 6.169775 36 H 2.924926 4.245393 5.261082 5.279698 4.283397 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327999 9.131626 8.763885 7.502353 6.511036 42 H 11.934469 12.946257 12.797314 11.611563 10.479520 43 H 11.012979 12.183738 12.307885 11.286810 10.016984 44 H 7.009428 8.170176 8.489770 7.732989 6.498208 45 H 5.364038 6.455484 6.741308 6.028956 4.846419 46 H 6.425894 7.411579 7.280914 6.125751 4.894320 47 H 6.780945 7.934573 8.076225 7.110907 5.798640 48 H 7.825971 8.926850 8.916368 7.805765 6.523892 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535154 5.465441 6.248016 7.018890 7.073662 33 H 3.043401 3.535434 3.903470 3.882115 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287435 8.326979 9.605650 10.008368 9.166584 37 H 8.326515 9.166676 10.530573 11.147750 10.474240 38 H 10.060926 10.677050 12.063177 12.864129 12.365051 39 H 8.193324 8.272438 9.574427 10.688385 10.633590 40 H 5.932063 6.200073 7.551035 8.542401 8.354872 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347718 3.694722 4.801083 5.517405 5.290669 47 H 4.007779 4.731277 5.657185 5.990698 5.436000 48 H 2.667944 3.178248 3.939115 4.281690 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378841 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961680 4.921670 0.000000 35 H 2.796334 7.125310 4.721912 3.516439 0.000000 36 H 7.805328 8.858819 8.519186 5.287648 5.201735 37 H 9.092681 8.513496 9.254304 5.685273 6.805139 38 H 11.009533 9.271929 10.903613 7.066632 8.938740 39 H 9.468722 7.461916 9.518704 5.038185 8.088739 40 H 7.144403 6.516415 7.579710 2.784610 5.628426 41 H 3.371822 5.125747 4.123383 3.185477 4.516188 42 H 3.388289 7.777625 4.644120 6.937029 6.028221 43 H 2.134511 7.867173 3.943995 6.556891 4.533769 44 H 2.798988 5.164916 2.695692 3.630445 2.580867 45 H 4.098879 4.603510 3.799222 2.525211 3.094384 46 H 4.288906 7.318329 6.175767 2.625873 3.062902 47 H 4.442384 8.544995 6.759648 3.896193 2.514974 48 H 3.112256 7.776645 5.646736 3.726841 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305025 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294092 4.960020 4.302056 0.000000 40 H 4.753309 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867439 10.173450 7.452334 5.538411 42 H 11.070576 12.230838 13.938203 11.673721 9.567596 43 H 9.655053 11.096138 13.091495 11.582472 9.261806 44 H 5.956359 7.008673 8.972709 8.261504 6.070594 45 H 4.828828 5.473573 7.276882 6.600895 4.538061 46 H 5.804529 6.861501 8.438853 6.353902 4.009581 47 H 5.388515 6.969304 8.867971 7.527660 5.133022 48 H 6.710696 8.105679 9.918599 8.071358 5.681019 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523205 6.480503 6.127461 4.755513 4.377110 47 H 4.896289 6.911281 6.020667 4.916136 4.848292 48 H 3.518208 5.184330 4.622905 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991620997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000003 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000056 -0.000002975 -0.000001273 2 9 -0.000001001 -0.000001338 -0.000000273 3 9 0.000001095 0.000003012 0.000000946 4 8 0.000000445 0.000000893 0.000000249 5 7 -0.000002058 0.000000757 0.000000902 6 7 -0.000002089 0.000001410 0.000001182 7 7 -0.000002999 0.000002270 0.000001807 8 7 0.000000591 -0.000001017 -0.000000573 9 7 0.000001229 0.000001222 0.000000111 10 6 -0.000002682 0.000002287 0.000001780 11 6 -0.000002574 0.000001226 0.000001263 12 6 -0.000001434 -0.000000275 0.000000295 13 6 -0.000000086 0.000000000 0.000000011 14 6 0.000000547 -0.000001138 -0.000000645 15 6 0.000001900 -0.000000873 -0.000000923 16 6 0.000000424 -0.000001580 -0.000000792 17 6 0.000000203 -0.000002688 -0.000001178 18 6 0.000000458 -0.000001569 -0.000000759 19 6 0.000001382 0.000000608 0.000000217 20 6 0.000000631 -0.000000967 -0.000000592 21 6 0.000000176 -0.000001463 -0.000000762 22 6 0.000000175 -0.000000844 -0.000000433 23 6 0.000000876 0.000000203 -0.000000284 24 6 0.000001395 0.000000696 -0.000000305 25 6 0.000001122 0.000000172 -0.000000297 26 6 0.000000006 0.000000428 0.000000172 27 6 0.000000514 0.000001555 0.000000509 28 6 0.000000580 0.000001921 0.000000649 29 6 0.000000109 0.000001250 0.000000489 30 6 -0.000000431 0.000000133 0.000000177 31 6 -0.000000444 -0.000000260 0.000000044 32 1 -0.000002872 0.000003007 0.000002101 33 1 -0.000002627 0.000000850 0.000001128 34 1 0.000000514 0.000000571 0.000000090 35 1 0.000000133 -0.000001780 -0.000000783 36 1 0.000000010 -0.000003377 -0.000001430 37 1 -0.000000282 -0.000002347 -0.000000895 38 1 0.000000032 -0.000001357 -0.000000540 39 1 0.000001875 0.000001531 0.000000130 40 1 0.000001551 0.000000539 -0.000000191 41 1 0.000000902 0.000002105 0.000000621 42 1 0.000000163 0.000001590 0.000000617 43 1 -0.000000806 -0.000000436 0.000000046 44 1 -0.000001887 -0.000000923 0.000000163 45 1 -0.000001516 -0.000000587 0.000000192 46 1 0.000002325 -0.000000187 -0.000000753 47 1 0.000002355 -0.000001649 -0.000001378 48 1 0.000002014 -0.000000606 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003377 RMS 0.000001283 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 0.000000068 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 39 DE= -2.14D-11 DEPred=-3.24D-11 R= 6.60D-01 Trust test= 6.60D-01 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00250 0.00339 0.00453 0.00703 Eigenvalues --- 0.00834 0.01028 0.01268 0.01343 0.01643 Eigenvalues --- 0.01740 0.01809 0.01889 0.02095 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02197 0.02201 Eigenvalues --- 0.02209 0.02213 0.02223 0.02234 0.02242 Eigenvalues --- 0.02246 0.02267 0.02270 0.02288 0.02388 Eigenvalues --- 0.02476 0.02495 0.02753 0.03546 0.04414 Eigenvalues --- 0.04683 0.04884 0.05117 0.05378 0.05574 Eigenvalues --- 0.05591 0.05661 0.05939 0.06743 0.06985 Eigenvalues --- 0.07773 0.08502 0.08692 0.09443 0.12698 Eigenvalues --- 0.15071 0.15578 0.15794 0.15968 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16054 0.16169 0.17438 0.17728 Eigenvalues --- 0.19114 0.19455 0.21119 0.22008 0.22025 Eigenvalues --- 0.22917 0.22949 0.23280 0.23588 0.24007 Eigenvalues --- 0.24620 0.24701 0.24880 0.24928 0.25012 Eigenvalues --- 0.25122 0.25168 0.25642 0.25952 0.26793 Eigenvalues --- 0.27981 0.29372 0.30034 0.30553 0.31175 Eigenvalues --- 0.33202 0.33891 0.34428 0.34581 0.34613 Eigenvalues --- 0.34697 0.34772 0.34924 0.35410 0.35481 Eigenvalues --- 0.35498 0.35520 0.35541 0.35581 0.35609 Eigenvalues --- 0.35802 0.35857 0.36118 0.36244 0.37188 Eigenvalues --- 0.39089 0.39295 0.40231 0.42373 0.42552 Eigenvalues --- 0.43085 0.43838 0.45822 0.45997 0.46571 Eigenvalues --- 0.46801 0.46971 0.47338 0.47438 0.47649 Eigenvalues --- 0.48040 0.49421 0.49961 0.50375 0.52560 Eigenvalues --- 0.53040 0.53585 0.54158 0.56094 0.60162 Eigenvalues --- 0.64797 0.68257 1.30342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.00117214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53458 0.46542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45975 0.00000 0.00000 -0.00000 -0.00000 2.45975 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A44 2.24737 -0.00000 -0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 -0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.118151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.946545 6.664032 2 9 0 -2.012788 10.802616 2.890055 3 9 0 2.349003 9.531867 -0.058546 4 8 0 1.107091 8.410651 4.440564 5 7 0 1.134639 11.169497 5.058016 6 7 0 2.181892 10.899895 5.862978 7 7 0 2.704141 12.552671 4.414229 8 7 0 -0.482825 7.355905 6.490464 9 7 0 3.712384 4.226296 12.040517 10 6 0 3.095846 11.753477 5.441918 11 6 0 1.464704 12.150910 4.199215 12 6 0 -0.086672 10.392505 5.137515 13 6 0 -0.045092 9.172605 4.181973 14 6 0 -1.330087 8.307369 4.365556 15 6 0 -1.303007 7.078763 3.446448 16 6 0 -1.462944 7.860289 5.798198 17 6 0 -2.194767 7.255479 8.035244 18 6 0 -0.875925 7.013146 7.769424 19 6 0 2.938003 4.699467 11.321367 20 6 0 0.107563 6.424890 8.696867 21 6 0 -0.142876 6.373035 10.074342 22 6 0 0.779676 5.805121 10.938677 23 6 0 1.975802 5.286754 10.428236 24 6 0 2.242401 5.340767 9.055901 25 6 0 1.310240 5.907767 8.199574 26 6 0 0.060310 9.664761 2.743497 27 6 0 1.174501 9.354244 1.964882 28 6 0 1.264616 9.844109 0.671041 29 6 0 0.284943 10.642501 0.103248 30 6 0 -0.831514 10.958366 0.871051 31 6 0 -0.921438 10.467657 2.162809 32 1 0 4.075719 11.805783 5.894761 33 1 0 0.778437 12.534925 3.456754 34 1 0 0.975858 7.977037 5.303249 35 1 0 -2.195560 8.927401 4.118239 36 1 0 -2.751318 7.050743 8.937712 37 1 0 -1.056912 6.793935 10.479195 38 1 0 0.584576 5.768096 12.004350 39 1 0 3.171432 4.937863 8.668697 40 1 0 1.505882 5.947154 7.134299 41 1 0 1.965234 8.737813 2.372445 42 1 0 0.398080 11.004584 -0.911451 43 1 0 -1.631137 11.579034 0.484326 44 1 0 -0.934617 11.038090 4.903023 45 1 0 -0.171763 10.052257 6.171081 46 1 0 -0.414804 6.478776 3.655082 47 1 0 -2.190628 6.464191 3.610633 48 1 0 -1.282550 7.385402 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827333 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661084 4.226016 4.800152 0.000000 5 N 5.455110 3.839395 5.507788 2.827231 0.000000 6 N 5.986231 5.142283 6.079793 3.061829 1.348105 7 N 7.641708 5.256921 5.408983 4.439324 2.188829 8 N 2.555538 5.213784 7.459463 2.800430 4.383101 9 N 9.343929 12.639482 13.281386 9.058458 10.178808 10 C 7.259283 5.789152 5.979000 4.016509 2.082005 11 C 6.584642 3.952815 5.076406 3.765060 1.345234 12 C 4.072695 2.988175 5.802780 2.416310 1.449703 13 C 4.022269 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723146 3.831506 5.624934 2.927587 5.027263 16 C 1.734242 4.173356 7.185163 2.958234 4.271553 17 C 1.717015 6.252061 9.557052 5.015817 5.938718 18 C 2.539576 6.281781 8.832963 4.119064 5.354377 19 C 8.188856 11.525874 12.377457 8.029357 9.183843 20 C 3.984578 7.574921 9.556915 4.801918 6.066911 21 C 4.696791 8.644752 10.902436 6.119947 7.057026 22 C 6.071796 9.876898 11.717097 7.008671 7.967729 23 C 6.755481 10.156660 11.319579 6.809229 8.009587 24 C 6.293521 9.271249 10.032439 5.658131 7.154321 25 C 4.977548 7.949405 9.077978 4.520604 6.130744 26 C 5.240602 2.369373 3.620390 2.355542 2.962332 27 C 6.417431 3.621123 2.346331 2.650267 3.586671 28 C 7.575640 4.072362 1.343759 4.035953 4.584659 29 C 7.801403 3.615453 2.349474 4.946655 5.054645 30 C 6.868288 2.344365 3.607594 4.794837 4.630444 31 C 5.548461 1.353561 4.062746 3.678909 3.619704 32 H 8.064152 6.863272 6.602583 4.738603 3.123292 33 H 6.733424 3.333613 4.882865 4.252708 2.134318 34 H 4.167505 4.768585 5.749076 0.974407 3.205800 35 H 2.834126 2.249060 6.201933 3.358337 4.123155 36 H 2.452945 7.155147 10.634939 6.079557 6.864171 37 H 4.417867 8.635870 11.407915 6.615266 7.303261 38 H 6.771313 10.731405 12.759022 8.029133 8.816419 39 H 7.120633 9.729551 9.896770 5.847981 7.484572 40 H 4.918390 7.346438 8.080721 3.672065 5.632196 41 H 6.582732 4.511761 2.586023 2.262866 3.716890 42 H 8.833863 4.506055 2.588907 5.989595 6.016997 43 H 7.290945 2.556563 4.508561 5.760934 5.360585 44 H 4.095555 2.295634 6.137429 3.359446 2.079209 45 H 3.531094 3.836344 6.740424 2.706478 2.047883 46 H 4.207370 4.672730 5.545361 2.581721 5.135354 47 H 3.480997 4.401453 6.594070 3.918219 5.940726 48 H 4.619072 3.528802 4.881748 3.306428 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478205 6.440022 0.000000 9 N 9.221785 11.336020 7.628717 0.000000 10 C 1.319548 1.359518 5.765845 10.028962 0.000000 11 C 2.201706 1.320549 5.659926 11.372669 2.088753 12 C 2.435184 3.602513 3.347886 10.005318 3.474669 13 C 3.281581 4.363150 2.970040 10.017051 4.256038 14 C 4.614917 5.856616 2.477573 10.049213 5.711663 15 C 5.708344 6.852555 3.164733 10.351267 6.721961 16 C 4.746391 6.426385 1.301641 8.885746 6.005532 17 C 6.095544 8.072875 2.308068 7.753231 7.412686 18 C 5.300151 7.400037 1.381214 6.860127 6.607798 19 C 8.295241 10.461170 6.488170 1.157900 9.184329 20 C 5.688535 7.914096 2.466488 5.385958 6.922309 21 C 6.605497 8.850441 3.731727 4.830876 7.803706 22 C 7.327049 9.581307 4.877032 3.508207 8.423891 23 C 7.238190 9.460038 5.082547 2.596101 8.242352 24 C 6.411109 8.588940 4.250777 3.508679 7.410269 25 C 5.580394 7.773452 2.869363 4.832234 6.705623 26 C 3.969613 4.256902 4.434588 11.373176 4.567131 27 C 4.312659 4.309180 5.217373 11.586851 4.640869 28 C 5.377016 4.839421 6.565851 12.915741 5.455306 29 C 6.069527 5.299606 7.224106 13.979035 6.134887 30 C 5.831241 5.253263 6.684094 13.810313 6.078584 31 C 4.848581 4.749842 5.348269 12.569646 5.342701 32 H 2.099577 2.151986 6.398171 9.764781 1.080719 33 H 3.230004 2.150677 6.133222 12.301315 3.149908 34 H 3.211061 4.971292 1.980667 8.182140 4.333022 35 H 5.108516 6.102235 3.321222 10.943797 6.143111 36 H 6.971838 8.971909 3.350852 7.706124 8.278020 37 H 6.975544 9.170190 4.068828 5.637081 8.198574 38 H 8.161080 10.398700 5.836388 3.487354 9.230210 39 H 6.663113 8.735226 4.893386 3.488283 7.541248 40 H 5.157799 7.243443 2.520725 5.648095 6.253441 41 H 4.111613 4.389534 4.986055 10.811010 4.449065 42 H 7.006129 6.006443 8.299229 14.989439 6.942916 43 H 6.627995 5.931841 7.431496 14.702432 6.852190 44 H 3.263930 3.971579 4.035167 10.905915 4.128779 45 H 2.520537 4.196359 2.732961 9.136668 3.755408 46 H 5.582466 6.869958 2.968732 9.613681 6.583306 47 H 6.623252 7.853288 3.464848 10.531698 7.699153 48 H 6.029775 6.830699 4.169705 11.309383 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956813 2.518861 1.506650 2.483362 17 C 7.216100 4.762545 4.810840 3.914174 4.677982 18 C 6.679937 4.355449 4.268882 3.669822 4.344517 19 C 10.412477 8.933049 8.937492 8.922827 9.255353 20 C 7.406620 5.333730 5.287486 4.936681 5.475779 21 C 8.395551 6.366440 6.524352 6.143399 6.765570 22 C 9.282169 7.446350 7.594291 7.342906 7.879926 23 C 9.283241 7.636375 7.628870 7.537181 7.918790 24 C 8.400611 6.804291 6.608387 6.600206 6.859774 25 C 7.416440 5.607178 5.351375 5.237280 5.549098 26 C 3.205054 2.506499 1.523988 2.531164 3.006686 27 C 3.591351 3.568493 2.536906 3.623830 3.675717 28 C 4.220116 4.698522 3.806954 4.769014 4.684305 29 C 4.521513 5.054151 4.348047 5.121371 5.137977 30 C 4.215620 4.367803 3.843124 4.414513 4.680416 31 C 3.560051 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460523 5.181539 6.618164 7.567670 33 H 1.081516 2.857155 3.536854 4.810823 5.839710 34 H 4.345006 2.644035 1.931057 2.511129 3.073732 35 H 4.878022 2.762764 2.165341 1.093001 2.159957 36 H 8.138790 5.719197 5.868817 4.950113 5.679117 37 H 8.630984 6.513418 6.807118 6.304101 7.042813 38 H 10.121022 8.305971 8.554341 8.274358 8.861066 39 H 8.655476 7.268948 6.957713 7.080556 7.202496 40 H 6.863163 5.126843 4.639535 4.612946 4.771859 41 H 3.903441 3.820201 2.739498 3.875167 3.819337 42 H 5.345153 6.099149 5.430978 6.173195 6.107132 43 H 4.869463 5.044342 4.688180 5.085113 5.397618 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188675 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595712 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455090 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236394 5.759127 10.320616 6.778024 27 C 4.886955 7.253005 6.586175 10.598146 7.418834 28 C 6.137008 8.538140 7.936203 11.945586 8.800211 29 C 6.574821 8.974266 8.560963 12.969371 9.574445 30 C 5.854362 8.178967 7.946967 12.751164 9.092726 31 C 4.506401 6.813586 6.585579 11.491148 7.752208 32 H 6.800958 8.037781 7.141604 9.013444 7.249280 33 H 5.688441 7.594410 7.199033 11.309742 8.077214 34 H 2.491257 4.247036 3.231131 7.128129 3.831415 35 H 2.120782 4.258903 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818060 2.735074 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185288 5.879516 4.636442 2.673570 3.405780 40 H 3.776133 4.027185 2.685652 4.597742 2.150615 41 H 4.925266 7.181242 6.338301 9.865988 6.985619 42 H 7.639987 10.041017 9.639101 13.994555 10.647901 43 H 6.488034 8.719356 8.630778 13.625232 9.850589 44 H 3.343484 5.070201 4.941647 9.816846 6.063086 45 H 2.571170 3.922961 3.505245 8.052853 4.428929 46 H 2.756832 4.791384 4.174445 8.554483 5.069060 47 H 2.695191 4.494813 4.396060 9.427223 5.581488 48 H 3.437664 5.711781 5.399367 10.229804 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038535 9.087095 9.049379 7.956437 6.741373 27 C 8.739933 9.658218 9.424167 8.217722 7.125168 28 C 10.121831 11.044137 10.792503 9.567760 8.495627 29 C 10.855141 11.876512 11.753655 10.587257 9.435011 30 C 10.305341 11.424052 11.462460 10.392215 9.154393 31 C 8.942284 10.082108 10.176101 9.154758 7.887681 32 H 8.048614 8.503701 8.213390 7.426324 6.909893 33 H 9.089014 10.063272 10.127745 9.233068 8.166785 34 H 5.156328 6.042662 5.873926 4.757778 3.575247 35 H 6.798049 8.069638 8.394679 7.545856 6.169775 36 H 2.924925 4.245393 5.261082 5.279698 4.283398 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327997 9.131625 8.763886 7.502355 6.511038 42 H 11.934469 12.946258 12.797316 11.611566 10.479521 43 H 11.012981 12.183741 12.307889 11.286814 10.016986 44 H 7.009432 8.170183 8.489781 7.733003 6.498219 45 H 5.364043 6.455492 6.741322 6.028972 4.846433 46 H 6.425887 7.411569 7.280901 6.125736 4.894306 47 H 6.780940 7.934565 8.076213 7.110891 5.798626 48 H 7.825966 8.926844 8.916358 7.805754 6.523882 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535155 5.465442 6.248017 7.018890 7.073663 33 H 3.043399 3.535431 3.903467 3.882113 3.429772 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287431 8.326976 9.605648 10.008365 9.166580 37 H 8.326515 9.166674 10.530572 11.147749 10.474241 38 H 10.060927 10.677049 12.063177 12.864130 12.365054 39 H 8.193330 8.272442 9.574430 10.688388 10.633594 40 H 5.932067 6.200077 7.551038 8.542403 8.354875 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968064 4.034078 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347719 3.694724 4.801085 5.517407 5.290671 47 H 4.007780 4.731278 5.657187 5.990699 5.436001 48 H 2.667945 3.178249 3.939116 4.281691 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961685 4.921672 0.000000 35 H 2.796333 7.125311 4.721911 3.516438 0.000000 36 H 7.805324 8.858803 8.519174 5.287645 5.201734 37 H 9.092681 8.513492 9.254304 5.685271 6.805142 38 H 11.009536 9.271937 10.903621 7.066631 8.938742 39 H 9.468727 7.461956 9.518725 5.038191 8.088739 40 H 7.144406 6.516444 7.579725 2.784618 5.628425 41 H 3.371822 5.125748 4.123381 3.185476 4.516188 42 H 3.388289 7.777626 4.644118 6.937029 6.028221 43 H 2.134511 7.867173 3.943995 6.556891 4.533768 44 H 2.798989 5.164916 2.695693 3.630446 2.580867 45 H 4.098879 4.603510 3.799222 2.525213 3.094385 46 H 4.288907 7.318330 6.175766 2.625867 3.062902 47 H 4.442384 8.544995 6.759647 3.896189 2.514973 48 H 3.112257 7.776646 5.646736 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305023 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294093 4.960020 4.302056 0.000000 40 H 4.753310 4.298055 4.959663 2.479336 0.000000 41 H 8.258015 8.867436 10.173448 7.452338 5.538415 42 H 11.070574 12.230838 13.938203 11.673724 9.567598 43 H 9.655048 11.096139 13.091498 11.582476 9.261809 44 H 5.956346 7.008674 8.972716 8.261520 6.070606 45 H 4.828814 5.473573 7.276889 6.600914 4.538077 46 H 5.804535 6.861497 8.438845 6.353884 4.009564 47 H 5.388524 6.969303 8.867964 7.527642 5.133005 48 H 6.710701 8.105677 9.918594 8.071345 5.681006 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505845 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523207 6.480505 6.127462 4.755513 4.377109 47 H 4.896291 6.911283 6.020668 4.916136 4.848291 48 H 3.518208 5.184331 4.622907 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990510950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000014 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000003035 -0.000001315 2 9 -0.000000983 -0.000001320 -0.000000268 3 9 0.000001101 0.000002988 0.000000935 4 8 0.000000430 0.000000886 0.000000247 5 7 -0.000001983 0.000000763 0.000000931 6 7 -0.000002181 0.000001458 0.000001198 7 7 -0.000002941 0.000002232 0.000001796 8 7 0.000000549 -0.000000858 -0.000000514 9 7 0.000001280 0.000001230 0.000000147 10 6 -0.000002661 0.000002270 0.000001728 11 6 -0.000002625 0.000001210 0.000001296 12 6 -0.000001429 -0.000000260 0.000000319 13 6 -0.000000097 0.000000006 -0.000000001 14 6 0.000000543 -0.000001108 -0.000000645 15 6 0.000001923 -0.000000870 -0.000000913 16 6 0.000000555 -0.000001612 -0.000000749 17 6 0.000000156 -0.000002772 -0.000001188 18 6 0.000000492 -0.000001538 -0.000000876 19 6 0.000001092 0.000000753 -0.000000045 20 6 0.000000614 -0.000000982 -0.000000567 21 6 0.000000178 -0.000001541 -0.000000675 22 6 0.000000403 -0.000000998 -0.000000516 23 6 0.000000932 0.000000186 -0.000000233 24 6 0.000001402 0.000000726 -0.000000025 25 6 0.000001211 0.000000167 -0.000000280 26 6 -0.000000013 0.000000427 0.000000203 27 6 0.000000538 0.000001536 0.000000476 28 6 0.000000552 0.000001935 0.000000662 29 6 0.000000115 0.000001247 0.000000493 30 6 -0.000000420 0.000000145 0.000000183 31 6 -0.000000468 -0.000000243 0.000000032 32 1 -0.000002867 0.000002997 0.000002091 33 1 -0.000002633 0.000000847 0.000001113 34 1 0.000000512 0.000000563 0.000000095 35 1 0.000000127 -0.000001773 -0.000000784 36 1 0.000000005 -0.000003407 -0.000001427 37 1 -0.000000333 -0.000002377 -0.000000910 38 1 -0.000000001 -0.000001387 -0.000000591 39 1 0.000001854 0.000001611 0.000000133 40 1 0.000001555 0.000000589 -0.000000211 41 1 0.000000900 0.000002088 0.000000612 42 1 0.000000160 0.000001589 0.000000620 43 1 -0.000000792 -0.000000430 0.000000051 44 1 -0.000001899 -0.000000919 0.000000152 45 1 -0.000001515 -0.000000583 0.000000187 46 1 0.000002317 -0.000000187 -0.000000756 47 1 0.000002344 -0.000001655 -0.000001376 48 1 0.000002008 -0.000000597 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001285 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 0.000000046 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 40 DE= 3.14D-11 DEPred=-1.12D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00236 0.00284 0.00349 0.00691 Eigenvalues --- 0.00805 0.00986 0.01270 0.01410 0.01638 Eigenvalues --- 0.01743 0.01811 0.01884 0.02087 0.02101 Eigenvalues --- 0.02150 0.02159 0.02192 0.02196 0.02202 Eigenvalues --- 0.02206 0.02213 0.02222 0.02233 0.02241 Eigenvalues --- 0.02249 0.02265 0.02270 0.02285 0.02383 Eigenvalues --- 0.02471 0.02491 0.02753 0.03578 0.04380 Eigenvalues --- 0.04701 0.04811 0.05142 0.05433 0.05548 Eigenvalues --- 0.05614 0.05663 0.05967 0.06713 0.06995 Eigenvalues --- 0.07777 0.08440 0.08731 0.09450 0.12632 Eigenvalues --- 0.14399 0.15481 0.15878 0.15970 0.15985 Eigenvalues --- 0.15998 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16062 0.16210 0.17174 0.17773 Eigenvalues --- 0.18973 0.19559 0.21052 0.21677 0.22024 Eigenvalues --- 0.22581 0.22932 0.23204 0.23600 0.23922 Eigenvalues --- 0.24620 0.24638 0.24839 0.24853 0.25027 Eigenvalues --- 0.25125 0.25209 0.25743 0.25940 0.26293 Eigenvalues --- 0.28228 0.29342 0.30023 0.30495 0.31140 Eigenvalues --- 0.33228 0.33900 0.34309 0.34571 0.34599 Eigenvalues --- 0.34697 0.34771 0.34966 0.35421 0.35488 Eigenvalues --- 0.35509 0.35517 0.35544 0.35587 0.35605 Eigenvalues --- 0.35804 0.35851 0.36117 0.36231 0.37418 Eigenvalues --- 0.38897 0.39341 0.40154 0.42278 0.42534 Eigenvalues --- 0.42985 0.43789 0.45809 0.45998 0.46510 Eigenvalues --- 0.46807 0.46974 0.47355 0.47469 0.47665 Eigenvalues --- 0.48038 0.49369 0.50389 0.50429 0.52364 Eigenvalues --- 0.52886 0.53583 0.54156 0.56072 0.60122 Eigenvalues --- 0.64849 0.68204 1.30273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.39859128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57639 0.42361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06255 R21 2.94794 -0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 -0.00000 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R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 -0.00000 -0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95446 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.521761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.946534 6.664028 2 9 0 -2.012786 10.802619 2.890059 3 9 0 2.349000 9.531867 -0.058548 4 8 0 1.107090 8.410647 4.440561 5 7 0 1.134642 11.169492 5.058017 6 7 0 2.181896 10.899887 5.862977 7 7 0 2.704145 12.552667 4.414231 8 7 0 -0.482825 7.355906 6.490463 9 7 0 3.712387 4.226309 12.040521 10 6 0 3.095850 11.753469 5.441918 11 6 0 1.464707 12.150908 4.199218 12 6 0 -0.086670 10.392502 5.137516 13 6 0 -0.045093 9.172603 4.181972 14 6 0 -1.330088 8.307369 4.365555 15 6 0 -1.303011 7.078765 3.446446 16 6 0 -1.462945 7.860287 5.798196 17 6 0 -2.194770 7.255469 8.035240 18 6 0 -0.875927 7.013143 7.769422 19 6 0 2.938005 4.699477 11.321370 20 6 0 0.107563 6.424890 8.696867 21 6 0 -0.142877 6.373035 10.074341 22 6 0 0.779676 5.805125 10.938678 23 6 0 1.975804 5.286761 10.428237 24 6 0 2.242403 5.340774 9.055903 25 6 0 1.310241 5.907770 8.199575 26 6 0 0.060310 9.664761 2.743497 27 6 0 1.174499 9.354244 1.964881 28 6 0 1.264614 9.844110 0.671040 29 6 0 0.284943 10.642505 0.103249 30 6 0 -0.831514 10.958370 0.871053 31 6 0 -0.921438 10.467660 2.162811 32 1 0 4.075724 11.805772 5.894759 33 1 0 0.778439 12.534925 3.456759 34 1 0 0.975857 7.977034 5.303247 35 1 0 -2.195561 8.927403 4.118240 36 1 0 -2.751322 7.050729 8.937707 37 1 0 -1.056915 6.793933 10.479193 38 1 0 0.584574 5.768100 12.004350 39 1 0 3.171436 4.937872 8.668701 40 1 0 1.505884 5.947158 7.134300 41 1 0 1.965232 8.737811 2.372442 42 1 0 0.398079 11.004589 -0.911450 43 1 0 -1.631136 11.579041 0.484330 44 1 0 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6.252062 9.557052 5.015818 5.938723 18 C 2.539576 6.281781 8.832964 4.119064 5.354377 19 C 8.188856 11.525870 12.377458 8.029356 9.183834 20 C 3.984578 7.574920 9.556916 4.801918 6.066907 21 C 4.696791 8.644749 10.902437 6.119948 7.057023 22 C 6.071796 9.876896 11.717097 7.008671 7.967723 23 C 6.755481 10.156657 11.319579 6.809229 8.009579 24 C 6.293521 9.271247 10.032440 5.658130 7.154312 25 C 4.977548 7.949404 9.077979 4.520602 6.130737 26 C 5.240604 2.369373 3.620390 2.355542 2.962332 27 C 6.417432 3.621123 2.346331 2.650266 3.586671 28 C 7.575641 4.072362 1.343759 4.035953 4.584659 29 C 7.801405 3.615453 2.349474 4.946655 5.054645 30 C 6.868290 2.344365 3.607594 4.794837 4.630444 31 C 5.548464 1.353561 4.062746 3.678909 3.619704 32 H 8.064159 6.863272 6.602582 4.738603 3.123291 33 H 6.733430 3.333613 4.882868 4.252710 2.134318 34 H 4.167507 4.768585 5.749076 0.974407 3.205798 35 H 2.834126 2.249060 6.201933 3.358337 4.123154 36 H 2.452945 7.155149 10.634939 6.079559 6.864177 37 H 4.417867 8.635868 11.407915 6.615266 7.303259 38 H 6.771313 10.731401 12.759023 8.029133 8.816414 39 H 7.120633 9.729549 9.896770 5.847979 7.484561 40 H 4.918390 7.346437 8.080721 3.672063 5.632189 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833864 4.506055 2.588907 5.989595 6.016997 43 H 7.290948 2.556563 4.508561 5.760934 5.360585 44 H 4.095563 2.295634 6.137429 3.359446 2.079209 45 H 3.531102 3.836344 6.740424 2.706478 2.047883 46 H 4.207366 4.672730 5.545361 2.581722 5.135354 47 H 3.480990 4.401453 6.594070 3.918220 5.940726 48 H 4.619068 3.528802 4.881748 3.306428 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478201 6.440019 0.000000 9 N 9.221773 11.336008 7.628717 0.000000 10 C 1.319548 1.359518 5.765841 10.028949 0.000000 11 C 2.201706 1.320549 5.659923 11.372659 2.088753 12 C 2.435184 3.602513 3.347883 10.005311 3.474669 13 C 3.281580 4.363151 2.970039 10.017049 4.256038 14 C 4.614917 5.856617 2.477574 10.049214 5.711663 15 C 5.708343 6.852556 3.164737 10.351273 6.721961 16 C 4.746392 6.426386 1.301641 8.885746 6.005533 17 C 6.095549 8.072879 2.308068 7.753231 7.412691 18 C 5.300150 7.400037 1.381214 6.860127 6.607797 19 C 8.295230 10.461159 6.488170 1.157900 9.184317 20 C 5.688531 7.914092 2.466488 5.385958 6.922305 21 C 6.605494 8.850437 3.731726 4.830876 7.803703 22 C 7.327043 9.581300 4.877032 3.508207 8.423885 23 C 7.238181 9.460029 5.082547 2.596101 8.242342 24 C 6.411098 8.588930 4.250777 3.508679 7.410258 25 C 5.580385 7.773445 2.869363 4.832234 6.705614 26 C 3.969612 4.256902 4.434588 11.373174 4.567131 27 C 4.312658 4.309182 5.217372 11.586851 4.640869 28 C 5.377014 4.839422 6.565850 12.915741 5.455305 29 C 6.069526 5.299606 7.224106 13.979034 6.134886 30 C 5.831240 5.253263 6.684093 13.810311 6.078583 31 C 4.848580 4.749842 5.348268 12.569644 5.342701 32 H 2.099577 2.151986 6.398167 9.764766 1.080719 33 H 3.230004 2.150677 6.133220 12.301305 3.149908 34 H 3.211059 4.971292 1.980666 8.182139 4.333020 35 H 5.108516 6.102235 3.321221 10.943796 6.143111 36 H 6.971845 8.971916 3.350852 7.706124 8.278027 37 H 6.975543 9.170188 4.068827 5.637081 8.198573 38 H 8.161074 10.398694 5.836387 3.487354 9.230204 39 H 6.663100 8.735214 4.893387 3.488283 7.541233 40 H 5.157789 7.243435 2.520727 5.648095 6.253431 41 H 4.111612 4.389536 4.986055 10.811011 4.449065 42 H 7.006128 6.006443 8.299229 14.989438 6.942915 43 H 6.627994 5.931840 7.431495 14.702430 6.852189 44 H 3.263930 3.971578 4.035163 10.905907 4.128779 45 H 2.520537 4.196358 2.732957 9.136659 3.755409 46 H 5.582466 6.869959 2.968737 9.613689 6.583306 47 H 6.623251 7.853288 3.464853 10.531707 7.699153 48 H 6.029774 6.830700 4.169708 11.309389 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826969 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956814 2.518861 1.506650 2.483362 17 C 7.216104 4.762549 4.810841 3.914174 4.677980 18 C 6.679937 4.355448 4.268882 3.669822 4.344518 19 C 10.412467 8.933042 8.937490 8.922828 9.255359 20 C 7.406616 5.333727 5.287485 4.936681 5.475782 21 C 8.395547 6.366437 6.524351 6.143399 6.765572 22 C 9.282163 7.446346 7.594289 7.342906 7.879930 23 C 9.283233 7.636368 7.628868 7.537182 7.918796 24 C 8.400603 6.804285 6.608385 6.600207 6.859780 25 C 7.416433 5.607172 5.351373 5.237281 5.549104 26 C 3.205055 2.506499 1.523988 2.531164 3.006686 27 C 3.591353 3.568493 2.536906 3.623830 3.675717 28 C 4.220117 4.698522 3.806954 4.769014 4.684305 29 C 4.521514 5.054151 4.348047 5.121371 5.137976 30 C 4.215620 4.367803 3.843124 4.414513 4.680416 31 C 3.560051 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181539 6.618164 7.567670 33 H 1.081516 2.857155 3.536856 4.810824 5.839711 34 H 4.345006 2.644034 1.931057 2.511129 3.073734 35 H 4.878022 2.762764 2.165341 1.093001 2.159957 36 H 8.138796 5.719202 5.868819 4.950113 5.679115 37 H 8.630981 6.513416 6.807117 6.304100 7.042814 38 H 10.121016 8.305966 8.554339 8.274358 8.861070 39 H 8.655466 7.268941 6.957710 7.080557 7.202503 40 H 6.863157 5.126837 4.639533 4.612947 4.771866 41 H 3.903443 3.820201 2.739498 3.875166 3.819337 42 H 5.345153 6.099149 5.430978 6.173195 6.107132 43 H 4.869462 5.044342 4.688180 5.085113 5.397618 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000146 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455090 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236395 5.759127 10.320615 6.778024 27 C 4.886955 7.253006 6.586175 10.598146 7.418834 28 C 6.137008 8.538141 7.936203 11.945585 8.800211 29 C 6.574821 8.974267 8.560964 12.969370 9.574445 30 C 5.854363 8.178968 7.946967 12.751162 9.092725 31 C 4.506401 6.813587 6.585579 11.491146 7.752207 32 H 6.800959 8.037787 7.141604 9.013431 7.249276 33 H 5.688442 7.594414 7.199032 11.309733 8.077210 34 H 2.491258 4.247037 3.231132 7.128128 3.831415 35 H 2.120782 4.258903 4.328621 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818060 2.735075 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776134 4.027184 2.685652 4.597742 2.150615 41 H 4.925266 7.181242 6.338301 9.865989 6.985620 42 H 7.639987 10.041018 9.639102 13.994554 10.647900 43 H 6.488034 8.719357 8.630778 13.625229 9.850588 44 H 3.343485 5.070205 4.941646 9.816839 6.063082 45 H 2.571170 3.922965 3.505244 8.052845 4.428924 46 H 2.756832 4.791382 4.174448 8.554491 5.069064 47 H 2.695191 4.494810 4.396062 9.427231 5.581493 48 H 3.437664 5.711779 5.399368 10.229810 6.521296 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038534 9.087094 9.049378 7.956436 6.741372 27 C 8.739933 9.658218 9.424166 8.217722 7.125168 28 C 10.121831 11.044137 10.792503 9.567760 8.495628 29 C 10.855141 11.876511 11.753654 10.587257 9.435011 30 C 10.305340 11.424051 11.462458 10.392214 9.154392 31 C 8.942283 10.082106 10.176099 9.154756 7.887680 32 H 8.048611 8.503695 8.213379 7.426311 6.909884 33 H 9.089010 10.063266 10.127738 9.233061 8.166780 34 H 5.156329 6.042662 5.873925 4.757776 3.575246 35 H 6.798048 8.069636 8.394679 7.545857 6.169775 36 H 2.924926 4.245393 5.261082 5.279698 4.283397 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327998 9.131626 8.763886 7.502355 6.511038 42 H 11.934468 12.946257 12.797315 11.611565 10.479522 43 H 11.012980 12.183739 12.307887 11.286812 10.016986 44 H 7.009428 8.170178 8.489775 7.732996 6.498214 45 H 5.364039 6.455486 6.741314 6.028964 4.846426 46 H 6.425891 7.411574 7.280908 6.125744 4.894313 47 H 6.780943 7.934570 8.076220 7.110899 5.798634 48 H 7.825969 8.926847 8.916364 7.805760 6.523887 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535154 5.465441 6.248015 7.018889 7.073662 33 H 3.043401 3.535435 3.903470 3.882116 3.429774 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287433 8.326978 9.605649 10.008366 9.166582 37 H 8.326514 9.166674 10.530572 11.147748 10.474239 38 H 10.060926 10.677049 12.063176 12.864129 12.365052 39 H 8.193328 8.272442 9.574430 10.688388 10.633593 40 H 5.932067 6.200077 7.551038 8.542404 8.354875 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347719 3.694723 4.801085 5.517407 5.290671 47 H 4.007779 4.731278 5.657186 5.990699 5.436001 48 H 2.667945 3.178249 3.939116 4.281691 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378841 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961683 4.921672 0.000000 35 H 2.796334 7.125310 4.721912 3.516438 0.000000 36 H 7.805325 8.858810 8.519179 5.287647 5.201734 37 H 9.092680 8.513492 9.254301 5.685271 6.805140 38 H 11.009533 9.271931 10.903615 7.066631 8.938741 39 H 9.468726 7.461939 9.518717 5.038189 8.088740 40 H 7.144406 6.516433 7.579720 2.784615 5.628426 41 H 3.371822 5.125747 4.123384 3.185477 4.516188 42 H 3.388289 7.777625 4.644120 6.937029 6.028221 43 H 2.134511 7.867172 3.943995 6.556891 4.533768 44 H 2.798988 5.164916 2.695692 3.630445 2.580866 45 H 4.098879 4.603510 3.799221 2.525212 3.094385 46 H 4.288907 7.318330 6.175768 2.625870 3.062902 47 H 4.442384 8.544995 6.759648 3.896191 2.514973 48 H 3.112256 7.776645 5.646737 3.726839 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305024 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294092 4.960020 4.302056 0.000000 40 H 4.753309 4.298055 4.959663 2.479336 0.000000 41 H 8.258016 8.867437 10.173448 7.452338 5.538415 42 H 11.070575 12.230837 13.938202 11.673725 9.567598 43 H 9.655050 11.096137 13.091496 11.582475 9.261809 44 H 5.956352 7.008671 8.972710 8.261513 6.070601 45 H 4.828820 5.473570 7.276883 6.600905 4.538071 46 H 5.804532 6.861499 8.438850 6.353893 4.009573 47 H 5.388520 6.969305 8.867969 7.527651 5.133013 48 H 6.710699 8.105678 9.918597 8.071352 5.681013 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552379 7.168954 6.066300 1.778141 0.000000 46 H 3.523207 6.480505 6.127462 4.755513 4.377109 47 H 4.896290 6.911282 6.020668 4.916135 4.848291 48 H 3.518208 5.184331 4.622906 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990824438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2211 1205. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1218 610. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 -0.000000042 -0.000002979 -0.000001276 2 9 -0.000000996 -0.000001334 -0.000000274 3 9 0.000001088 0.000003004 0.000000959 4 8 0.000000452 0.000000903 0.000000245 5 7 -0.000002016 0.000000705 0.000000974 6 7 -0.000002244 0.000001518 0.000001186 7 7 -0.000002882 0.000002215 0.000001773 8 7 0.000000510 -0.000000955 -0.000000523 9 7 0.000001265 0.000001194 0.000000126 10 6 -0.000002670 0.000002310 0.000001746 11 6 -0.000002618 0.000001150 0.000001296 12 6 -0.000001350 -0.000000212 0.000000315 13 6 -0.000000109 -0.000000027 0.000000038 14 6 0.000000536 -0.000001117 -0.000000675 15 6 0.000001903 -0.000000867 -0.000000918 16 6 0.000000623 -0.000001643 -0.000000684 17 6 0.000000149 -0.000002711 -0.000001129 18 6 0.000000536 -0.000001511 -0.000001020 19 6 0.000001108 0.000000779 -0.000000019 20 6 0.000000596 -0.000000970 -0.000000570 21 6 0.000000178 -0.000001520 -0.000000652 22 6 0.000000365 -0.000000981 -0.000000507 23 6 0.000000954 0.000000161 -0.000000230 24 6 0.000001386 0.000000723 -0.000000061 25 6 0.000001242 0.000000154 -0.000000295 26 6 -0.000000007 0.000000427 0.000000196 27 6 0.000000554 0.000001542 0.000000490 28 6 0.000000573 0.000001938 0.000000611 29 6 0.000000100 0.000001242 0.000000505 30 6 -0.000000420 0.000000122 0.000000183 31 6 -0.000000482 -0.000000225 0.000000007 32 1 -0.000002872 0.000003009 0.000002102 33 1 -0.000002638 0.000000857 0.000001083 34 1 0.000000500 0.000000561 0.000000095 35 1 0.000000126 -0.000001772 -0.000000791 36 1 -0.000000006 -0.000003395 -0.000001417 37 1 -0.000000326 -0.000002371 -0.000000903 38 1 -0.000000004 -0.000001385 -0.000000582 39 1 0.000001852 0.000001594 0.000000129 40 1 0.000001555 0.000000585 -0.000000202 41 1 0.000000908 0.000002099 0.000000628 42 1 0.000000163 0.000001583 0.000000621 43 1 -0.000000799 -0.000000443 0.000000052 44 1 -0.000001907 -0.000000921 0.000000154 45 1 -0.000001531 -0.000000597 0.000000184 46 1 0.000002331 -0.000000187 -0.000000751 47 1 0.000002353 -0.000001650 -0.000001374 48 1 0.000002011 -0.000000602 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 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 0.000000152 RMS 0.000000037 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 41 DE= -4.55D-12 DEPred=-3.52D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00128 0.00255 0.00306 0.00368 0.00681 Eigenvalues --- 0.00832 0.01010 0.01261 0.01339 0.01639 Eigenvalues --- 0.01731 0.01809 0.01893 0.02098 0.02105 Eigenvalues --- 0.02151 0.02159 0.02191 0.02196 0.02200 Eigenvalues --- 0.02210 0.02214 0.02223 0.02234 0.02240 Eigenvalues --- 0.02247 0.02269 0.02270 0.02288 0.02385 Eigenvalues --- 0.02474 0.02489 0.02755 0.03556 0.04416 Eigenvalues --- 0.04688 0.04863 0.05181 0.05418 0.05553 Eigenvalues --- 0.05613 0.05662 0.05950 0.06738 0.06992 Eigenvalues --- 0.07761 0.08499 0.08724 0.09463 0.12768 Eigenvalues --- 0.14984 0.15579 0.15806 0.15969 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16024 0.16056 0.16169 0.17381 0.17821 Eigenvalues --- 0.18958 0.19571 0.21296 0.21925 0.22035 Eigenvalues --- 0.22689 0.22929 0.23177 0.23598 0.23993 Eigenvalues --- 0.24633 0.24725 0.24836 0.24936 0.25027 Eigenvalues --- 0.25119 0.25206 0.25688 0.25953 0.26817 Eigenvalues --- 0.27983 0.29368 0.30057 0.30497 0.31269 Eigenvalues --- 0.33221 0.33877 0.34358 0.34577 0.34585 Eigenvalues --- 0.34698 0.34770 0.34943 0.35414 0.35489 Eigenvalues --- 0.35505 0.35517 0.35543 0.35587 0.35606 Eigenvalues --- 0.35805 0.35860 0.36137 0.36238 0.37401 Eigenvalues --- 0.39108 0.39341 0.40176 0.42288 0.42551 Eigenvalues --- 0.43104 0.43853 0.45822 0.46052 0.46566 Eigenvalues --- 0.46817 0.46977 0.47279 0.47417 0.47639 Eigenvalues --- 0.48046 0.49413 0.50189 0.50446 0.52312 Eigenvalues --- 0.53067 0.53595 0.54140 0.56117 0.60127 Eigenvalues --- 0.64901 0.68223 1.30414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.35546006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28130393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 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-3.11076 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000030 0.000004 NO Predicted change in Energy=-1.565761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963096 7.946583 6.664051 2 9 0 -2.012795 10.802606 2.890041 3 9 0 2.349006 9.531854 -0.058544 4 8 0 1.107090 8.410665 4.440572 5 7 0 1.134636 11.169509 5.058009 6 7 0 2.181876 10.899921 5.862992 7 7 0 2.704150 12.552669 4.414218 8 7 0 -0.482823 7.355913 6.490470 9 7 0 3.712378 4.226251 12.040500 10 6 0 3.095838 11.753493 5.441928 11 6 0 1.464715 12.150906 4.199194 12 6 0 -0.086677 10.392521 5.137507 13 6 0 -0.045094 9.172613 4.181974 14 6 0 -1.330087 8.307376 4.365563 15 6 0 -1.303005 7.078765 3.446462 16 6 0 -1.462941 7.860305 5.798208 17 6 0 -2.194758 7.255512 8.035261 18 6 0 -0.875920 7.013161 7.769434 19 6 0 2.937999 4.699433 11.321355 20 6 0 0.107566 6.424894 8.696871 21 6 0 -0.142887 6.372995 10.074342 22 6 0 0.779662 5.805070 10.938672 23 6 0 1.975801 5.286733 10.428229 24 6 0 2.242414 5.340789 9.055899 25 6 0 1.310255 5.907800 8.199578 26 6 0 0.060308 9.664760 2.743495 27 6 0 1.174502 9.354242 1.964884 28 6 0 1.264617 9.844097 0.671039 29 6 0 0.284941 10.642480 0.103238 30 6 0 -0.831519 10.958346 0.871037 31 6 0 -0.921443 10.467647 2.162799 32 1 0 4.075704 11.805805 5.894784 33 1 0 0.778459 12.534906 3.456716 34 1 0 0.975856 7.977052 5.303257 35 1 0 -2.195562 8.927405 4.118243 36 1 0 -2.751307 7.050789 8.937732 37 1 0 -1.056935 6.793869 10.479197 38 1 0 0.584549 5.768011 12.004341 39 1 0 3.171455 4.937908 8.668695 40 1 0 1.505909 5.947219 7.134307 41 1 0 1.965237 8.737817 2.372452 42 1 0 0.398078 11.004556 -0.911464 43 1 0 -1.631144 11.579008 0.484306 44 1 0 -0.934620 11.038106 4.903005 45 1 0 -0.171774 10.052281 6.171075 46 1 0 -0.414801 6.478781 3.655098 47 1 0 -2.190625 6.464192 3.610651 48 1 0 -1.282551 7.385398 2.398288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827327 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661078 4.226016 4.800152 0.000000 5 N 5.455093 3.839404 5.507787 2.827226 0.000000 6 N 5.986205 5.142292 6.079812 3.061836 1.348105 7 N 7.641692 5.256938 5.408978 4.439312 2.188829 8 N 2.555538 5.213789 7.459461 2.800431 4.383108 9 N 9.343930 12.639499 13.281381 9.058463 10.178839 10 C 7.259259 5.789166 5.979016 4.016508 2.082005 11 C 6.584631 3.952830 5.076390 3.765045 1.345234 12 C 4.072682 2.988176 5.802779 2.416310 1.449703 13 C 4.022262 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978158 5.882839 2.440518 3.840072 15 C 3.723155 3.831501 5.624936 2.927588 5.027262 16 C 1.734242 4.173357 7.185162 2.958231 4.271549 17 C 1.717015 6.252061 9.557050 5.015812 5.938709 18 C 2.539577 6.281787 8.832961 4.119062 5.354380 19 C 8.188858 11.525889 12.377451 8.029361 9.183872 20 C 3.984579 7.574930 9.556911 4.801918 6.066924 21 C 4.696791 8.644778 10.902445 6.119960 7.057068 22 C 6.071796 9.876924 11.717104 7.008683 7.967773 23 C 6.755483 10.156674 11.319573 6.809233 8.009611 24 C 6.293524 9.271249 10.032421 5.658122 7.154319 25 C 4.977551 7.949400 9.077959 4.520590 6.130732 26 C 5.240598 2.369373 3.620390 2.355542 2.962335 27 C 6.417429 3.621123 2.346331 2.650266 3.586671 28 C 7.575639 4.072363 1.343759 4.035953 4.584661 29 C 7.801402 3.615453 2.349474 4.946654 5.054651 30 C 6.868285 2.344365 3.607595 4.794837 4.630452 31 C 5.548457 1.353561 4.062747 3.678909 3.619711 32 H 8.064124 6.863287 6.602610 4.738606 3.123291 33 H 6.733420 3.333629 4.882826 4.252686 2.134318 34 H 4.167497 4.768584 5.749075 0.974407 3.205798 35 H 2.834124 2.249058 6.201936 3.358337 4.123156 36 H 2.452943 7.155145 10.634936 6.079552 6.864158 37 H 4.417866 8.635909 11.407935 6.615287 7.303320 38 H 6.771312 10.731440 12.759036 8.029151 8.816479 39 H 7.120635 9.729541 9.896740 5.847962 7.484553 40 H 4.918395 7.346417 8.080688 3.672033 5.632154 41 H 6.582731 4.511761 2.586023 2.262866 3.716886 42 H 8.833862 4.506055 2.588908 5.989595 6.017003 43 H 7.290943 2.556564 4.508561 5.760934 5.360595 44 H 4.095548 2.295636 6.137423 3.359446 2.079210 45 H 3.531072 3.836342 6.740425 2.706481 2.047882 46 H 4.207380 4.672725 5.545361 2.581723 5.135352 47 H 3.481011 4.401447 6.594073 3.918220 5.940725 48 H 4.619079 3.528794 4.881752 3.306430 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478208 6.440023 0.000000 9 N 9.221817 11.336046 7.628717 0.000000 10 C 1.319547 1.359518 5.765845 10.028990 0.000000 11 C 2.201706 1.320549 5.659930 11.372697 2.088753 12 C 2.435184 3.602513 3.347899 10.005350 3.474669 13 C 3.281587 4.363147 2.970044 10.017062 4.256040 14 C 4.614918 5.856616 2.477573 10.049213 5.711663 15 C 5.708349 6.852552 3.164726 10.351250 6.721963 16 C 4.746383 6.426379 1.301641 8.885746 6.005523 17 C 6.095522 8.072863 2.308068 7.753233 7.412665 18 C 5.300145 7.400035 1.381214 6.860128 6.607790 19 C 8.295270 10.461192 6.488171 1.157901 9.184353 20 C 5.688541 7.914101 2.466488 5.385959 6.922311 21 C 6.605532 8.850480 3.731732 4.830875 7.803740 22 C 7.327090 9.581349 4.877036 3.508207 8.423930 23 C 7.238214 9.460055 5.082547 2.596101 8.242370 24 C 6.411105 8.588924 4.250773 3.508679 7.410256 25 C 5.580379 7.773427 2.869357 4.832234 6.705599 26 C 3.969627 4.256904 4.434590 11.373183 4.567143 27 C 4.312676 4.309176 5.217373 11.586852 4.640881 28 C 5.377035 4.839422 6.565850 12.915741 5.455323 29 C 6.069547 5.299617 7.224107 13.979039 6.134908 30 C 5.831258 5.253280 6.684096 13.810322 6.078605 31 C 4.848595 4.749855 5.348272 12.569657 5.342718 32 H 2.099577 2.151986 6.398169 9.764808 1.080719 33 H 3.230004 2.150677 6.133227 12.301341 3.149908 34 H 3.211067 4.971283 1.980665 8.182145 4.333020 35 H 5.108516 6.102239 3.321223 10.943800 6.143113 36 H 6.971811 8.971894 3.350852 7.706128 8.277994 37 H 6.975594 9.170251 4.068837 5.637080 8.198626 38 H 8.161135 10.398762 5.836393 3.487355 9.230267 39 H 6.663095 8.735189 4.893379 3.488284 7.541216 40 H 5.157754 7.243385 2.520714 5.648094 6.253386 41 H 4.111628 4.389521 4.986054 10.811007 4.449072 42 H 7.006149 6.006455 8.299229 14.989442 6.942939 43 H 6.628011 5.931862 7.431499 14.702444 6.852212 44 H 3.263927 3.971581 4.035184 10.905952 4.128778 45 H 2.520532 4.196358 2.732977 9.136707 3.755405 46 H 5.582473 6.869951 2.968724 9.613660 6.583307 47 H 6.623254 7.853285 3.464839 10.531674 7.699154 48 H 6.029784 6.830699 4.169699 11.309367 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547508 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434820 2.956813 2.518860 1.506650 2.483363 17 C 7.216095 4.762542 4.810837 3.914173 4.677984 18 C 6.679940 4.355458 4.268884 3.669822 4.344512 19 C 10.412502 8.933079 8.937502 8.922827 9.255337 20 C 7.406630 5.333748 5.287492 4.936681 5.475770 21 C 8.395594 6.366482 6.524372 6.143406 6.765558 22 C 9.282214 7.446393 7.594310 7.342911 7.879912 23 C 9.283262 7.636402 7.628879 7.537181 7.918776 24 C 8.400601 6.804297 6.608383 6.600201 6.859763 25 C 7.416421 5.607176 5.351366 5.237274 5.549089 26 C 3.205049 2.506499 1.523988 2.531165 3.006685 27 C 3.591337 3.568492 2.536906 3.623831 3.675719 28 C 4.220105 4.698521 3.806954 4.769015 4.684306 29 C 4.521512 5.054151 4.348047 5.121371 5.137975 30 C 4.215627 4.367804 3.843124 4.414513 4.680412 31 C 3.560058 3.090528 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181544 6.618165 7.567675 33 H 1.081516 2.857155 3.536842 4.810819 5.839698 34 H 4.344997 2.644038 1.931057 2.511126 3.073730 35 H 4.878026 2.762763 2.165341 1.093001 2.159957 36 H 8.138783 5.719190 5.868813 4.950112 5.679120 37 H 8.631049 6.513475 6.807148 6.304113 7.042803 38 H 10.121085 8.306025 8.554367 8.274366 8.861051 39 H 8.655446 7.268942 6.957700 7.080546 7.202484 40 H 6.863112 5.126816 4.639509 4.612933 4.771854 41 H 3.903420 3.820200 2.739498 3.875169 3.819341 42 H 5.345152 6.099149 5.430978 6.173196 6.107130 43 H 4.869476 5.044343 4.688180 5.085112 5.397613 44 H 2.736874 1.091228 2.188882 2.811072 4.234809 45 H 3.312195 1.091452 2.178620 2.765186 4.188674 46 H 6.000135 4.197923 2.769659 2.164779 1.091979 47 H 6.785765 4.710589 3.502179 2.169733 1.092029 48 H 5.787987 4.239837 2.811934 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024378 2.501950 3.721251 1.401016 22 C 5.973076 4.402358 3.774190 2.455055 2.421067 23 C 6.315482 5.195763 4.264043 1.438200 2.789859 24 C 5.539871 4.939268 3.765081 2.455089 2.421107 25 C 4.155655 3.758782 2.487209 3.722256 1.400410 26 C 3.861038 6.236392 5.759128 10.320623 6.778028 27 C 4.886954 7.253003 6.586174 10.598147 7.418833 28 C 6.137007 8.538138 7.936202 11.945585 8.800210 29 C 6.574820 8.974265 8.560964 12.969374 9.574446 30 C 5.854362 8.178966 7.946969 12.751172 9.092730 31 C 4.506401 6.813585 6.585582 11.491158 7.752213 32 H 6.800948 8.037755 7.141592 9.013466 7.249277 33 H 5.688440 7.594412 7.199040 11.309766 8.077226 34 H 2.491252 4.247029 3.231128 7.128134 3.831415 35 H 2.120782 4.258902 4.328623 9.803775 5.703578 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818069 2.735065 2.724642 4.588615 2.160761 38 H 6.861924 5.068610 4.649496 2.673397 3.405637 39 H 6.185283 5.879522 4.636442 2.673570 3.405780 40 H 3.776126 4.027193 2.685653 4.597741 2.150615 41 H 4.925265 7.181239 6.338298 9.865985 6.985616 42 H 7.639986 10.041016 9.639102 13.994557 10.647901 43 H 6.488034 8.719357 8.630782 13.625242 9.850595 44 H 3.343491 5.070206 4.941663 9.816882 6.063110 45 H 2.571167 3.922954 3.505256 8.052891 4.428952 46 H 2.756832 4.791386 4.174440 8.554463 5.069048 47 H 2.695192 4.494816 4.396053 9.427200 5.581475 48 H 3.437664 5.711782 5.399363 10.229789 6.521284 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038553 9.087112 9.049385 7.956429 6.741361 27 C 8.739946 9.658229 9.424167 8.217709 7.125152 28 C 10.121844 11.044148 10.792502 9.567745 8.495611 29 C 10.855158 11.876528 11.753657 10.587245 9.434997 30 C 10.305361 11.424072 11.462467 10.392207 9.154382 31 C 8.942306 10.082129 10.176110 9.154752 7.887672 32 H 8.048643 8.503736 8.213405 7.426307 6.909866 33 H 9.089060 10.063318 10.127766 9.233057 8.166767 34 H 5.156340 6.042673 5.873929 4.757770 3.575234 35 H 6.798058 8.069646 8.394682 7.545853 6.169770 36 H 2.924917 4.245388 5.261086 5.279708 4.283408 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328006 9.131633 8.763882 7.502339 6.511021 42 H 11.934485 12.946273 12.797318 11.611553 10.479507 43 H 11.013004 12.183764 12.307899 11.286808 10.016977 44 H 7.009481 8.170233 8.489814 7.733014 6.498222 45 H 5.364091 6.455542 6.741357 6.028986 4.846437 46 H 6.425871 7.411550 7.280883 6.125722 4.894296 47 H 6.780918 7.934540 8.076192 7.110879 5.798619 48 H 7.825957 8.926832 8.916345 7.805741 6.523872 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535170 5.465461 6.248042 7.018918 7.073688 33 H 3.043381 3.535398 3.903435 3.882093 3.429767 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969545 5.021418 4.065671 36 H 7.287428 8.326973 9.605646 10.008363 9.166578 37 H 8.326544 9.166698 10.530596 11.147778 10.474274 38 H 10.060952 10.677068 12.063196 12.864154 12.365083 39 H 8.193312 8.272418 9.574404 10.688365 10.633576 40 H 5.932040 6.200045 7.551007 8.542374 8.354849 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989530 4.916486 4.968059 4.034075 45 H 3.457215 4.471214 5.688317 6.113555 5.417251 46 H 3.347717 3.694723 4.801084 5.517403 5.290666 47 H 4.007779 4.731280 5.657188 5.990698 5.435998 48 H 2.667944 3.178253 3.939118 4.281689 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378860 0.000000 33 H 2.972784 4.165045 0.000000 34 H 4.434555 4.961685 4.921658 0.000000 35 H 2.796335 7.125312 4.721916 3.516436 0.000000 36 H 7.805321 8.858770 8.519175 5.287638 5.201732 37 H 9.092715 8.513538 9.254373 5.685289 6.805158 38 H 11.009565 9.271991 10.903686 7.066647 8.938754 39 H 9.468712 7.461920 9.518694 5.038177 8.088731 40 H 7.144381 6.516386 7.579675 2.784586 5.628413 41 H 3.371823 5.125763 4.123343 3.185476 4.516191 42 H 3.388288 7.777657 4.644099 6.937028 6.028223 43 H 2.134511 7.867199 3.944001 6.556891 4.533769 44 H 2.798987 5.164914 2.695701 3.630451 2.580870 45 H 4.098878 4.603505 3.799226 2.525220 3.094379 46 H 4.288904 7.318334 6.175749 2.625865 3.062902 47 H 4.442381 8.544997 6.759640 3.896185 2.514973 48 H 3.112252 7.776657 5.646722 3.726836 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304998 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258012 8.867456 10.173462 7.452311 5.538382 42 H 11.070572 12.230866 13.938227 11.673700 9.567568 43 H 9.655048 11.096175 13.091531 11.582460 9.261784 44 H 5.956347 7.008739 8.972778 8.261519 6.070586 45 H 4.828803 5.473635 7.276949 6.600916 4.538057 46 H 5.804539 6.861482 8.438824 6.353870 4.009560 47 H 5.388530 6.969279 8.867936 7.527632 5.133008 48 H 6.710704 8.105671 9.918582 8.071331 5.680998 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965338 4.505843 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523210 6.480501 6.127457 4.755516 4.377111 47 H 4.896295 6.911281 6.020664 4.916139 4.848289 48 H 3.518215 5.184329 4.622900 4.442628 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722532 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988319404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000062 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2382 2210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2257 855. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 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 0.000000380 -0.000003179 -0.000001375 2 9 -0.000000977 -0.000001273 -0.000000250 3 9 0.000001089 0.000002989 0.000000896 4 8 0.000000509 0.000000891 0.000000298 5 7 -0.000002427 0.000000972 0.000000892 6 7 -0.000001674 0.000001166 0.000001256 7 7 -0.000003192 0.000002033 0.000002009 8 7 0.000000756 -0.000000754 -0.000000700 9 7 0.000001244 0.000001289 0.000000126 10 6 -0.000002562 0.000002468 0.000001600 11 6 -0.000002526 0.000001370 0.000001204 12 6 -0.000001445 -0.000000491 0.000000157 13 6 -0.000000261 -0.000000006 0.000000055 14 6 0.000000865 -0.000000889 -0.000000439 15 6 0.000001807 -0.000000886 -0.000000842 16 6 -0.000000061 -0.000001541 -0.000001025 17 6 0.000000032 -0.000002871 -0.000001273 18 6 0.000000244 -0.000001588 -0.000000306 19 6 0.000001011 0.000000803 -0.000000151 20 6 0.000000600 -0.000000981 -0.000000441 21 6 0.000000202 -0.000001489 -0.000000741 22 6 0.000000546 -0.000000974 -0.000000633 23 6 0.000000988 0.000000139 -0.000000022 24 6 0.000001254 0.000000721 -0.000000034 25 6 0.000001312 0.000000003 -0.000000283 26 6 0.000000061 0.000000419 0.000000050 27 6 0.000000573 0.000001441 0.000000497 28 6 0.000000446 0.000001949 0.000000727 29 6 0.000000251 0.000001281 0.000000388 30 6 -0.000000376 0.000000144 0.000000253 31 6 -0.000000531 -0.000000225 -0.000000015 32 1 -0.000002883 0.000002954 0.000002075 33 1 -0.000002590 0.000000898 0.000001197 34 1 0.000000524 0.000000542 0.000000044 35 1 0.000000139 -0.000001773 -0.000000775 36 1 0.000000099 -0.000003430 -0.000001445 37 1 -0.000000311 -0.000002280 -0.000000907 38 1 0.000000025 -0.000001305 -0.000000580 39 1 0.000001846 0.000001560 0.000000119 40 1 0.000001530 0.000000547 -0.000000293 41 1 0.000000845 0.000002106 0.000000606 42 1 0.000000163 0.000001590 0.000000643 43 1 -0.000000822 -0.000000404 0.000000070 44 1 -0.000001957 -0.000000916 0.000000135 45 1 -0.000001482 -0.000000556 0.000000260 46 1 0.000002342 -0.000000163 -0.000000764 47 1 0.000002363 -0.000001671 -0.000001392 48 1 0.000002032 -0.000000628 -0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000113 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 42 DE= -4.55D-12 DEPred=-1.57D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00141 0.00275 0.00347 0.00442 0.00681 Eigenvalues --- 0.00747 0.00993 0.01309 0.01338 0.01653 Eigenvalues --- 0.01774 0.01828 0.01924 0.02089 0.02102 Eigenvalues --- 0.02151 0.02160 0.02195 0.02199 0.02202 Eigenvalues --- 0.02205 0.02212 0.02225 0.02234 0.02242 Eigenvalues --- 0.02250 0.02266 0.02268 0.02286 0.02384 Eigenvalues --- 0.02488 0.02689 0.02800 0.03579 0.04396 Eigenvalues --- 0.04695 0.04823 0.05091 0.05421 0.05530 Eigenvalues --- 0.05613 0.05664 0.05950 0.06710 0.07019 Eigenvalues --- 0.07754 0.08448 0.08716 0.09437 0.12644 Eigenvalues --- 0.14358 0.15426 0.15836 0.15970 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16023 0.16054 0.16192 0.17257 0.17682 Eigenvalues --- 0.19004 0.19509 0.21007 0.21864 0.22019 Eigenvalues --- 0.22662 0.22922 0.23190 0.23569 0.24040 Eigenvalues --- 0.24606 0.24645 0.24797 0.24927 0.25003 Eigenvalues --- 0.25111 0.25195 0.25704 0.25936 0.26655 Eigenvalues --- 0.28106 0.29356 0.30042 0.30475 0.31224 Eigenvalues --- 0.33214 0.33919 0.34303 0.34565 0.34592 Eigenvalues --- 0.34704 0.34763 0.34963 0.35416 0.35485 Eigenvalues --- 0.35503 0.35507 0.35545 0.35585 0.35611 Eigenvalues --- 0.35801 0.35869 0.36139 0.36222 0.37160 Eigenvalues --- 0.38944 0.39316 0.40185 0.42263 0.42566 Eigenvalues --- 0.43045 0.43797 0.45823 0.46054 0.46524 Eigenvalues --- 0.46911 0.46990 0.47316 0.47362 0.47656 Eigenvalues --- 0.48027 0.49411 0.50205 0.50346 0.52487 Eigenvalues --- 0.52906 0.53606 0.54139 0.56062 0.60107 Eigenvalues --- 0.64733 0.68091 1.30439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.18385976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40984495D-03 Quartic linear search produced a step of -0.35204. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06255 0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84715 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92535 0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 -0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 -0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 -0.00000 0.00000 0.00000 2.09022 A58 2.09143 0.00000 -0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 -0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 -0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 -0.00000 0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 0.00000 0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 -0.00000 0.00000 0.00000 2.06809 A73 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 -0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 -0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 0.00000 0.00000 -0.00000 0.00000 2.07859 A82 2.05541 0.00000 -0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 -0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 0.00000 0.00000 0.00001 0.00001 3.12100 D3 0.00719 -0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23396 -0.00000 -0.00000 0.00001 0.00001 1.23397 D6 -0.88608 0.00000 -0.00000 0.00001 0.00001 -0.88606 D7 -2.98414 -0.00000 -0.00000 0.00001 0.00001 -2.98413 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10918 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.170198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963088 7.946607 6.664051 2 9 0 -2.012791 10.802610 2.890052 3 9 0 2.349001 9.531866 -0.058549 4 8 0 1.107094 8.410658 4.440565 5 7 0 1.134631 11.169501 5.058015 6 7 0 2.181879 10.899908 5.862986 7 7 0 2.704133 12.552675 4.414227 8 7 0 -0.482828 7.355889 6.490458 9 7 0 3.712377 4.226267 12.040506 10 6 0 3.095833 11.753489 5.441925 11 6 0 1.464698 12.150909 4.199208 12 6 0 -0.086678 10.392505 5.137512 13 6 0 -0.045092 9.172605 4.181970 14 6 0 -1.330082 8.307361 4.365553 15 6 0 -1.302988 7.078749 3.446455 16 6 0 -1.462941 7.860294 5.798198 17 6 0 -2.194753 7.255537 8.035263 18 6 0 -0.875922 7.013159 7.769429 19 6 0 2.937997 4.699444 11.321359 20 6 0 0.107563 6.424891 8.696868 21 6 0 -0.142883 6.373014 10.074341 22 6 0 0.779668 5.805094 10.938673 23 6 0 1.975798 5.286738 10.428230 24 6 0 2.242402 5.340769 9.055898 25 6 0 1.310244 5.907778 8.199574 26 6 0 0.060309 9.664759 2.743494 27 6 0 1.174500 9.354243 1.964879 28 6 0 1.264614 9.844107 0.671038 29 6 0 0.284941 10.642498 0.103244 30 6 0 -0.831517 10.958361 0.871047 31 6 0 -0.921441 10.467653 2.162806 32 1 0 4.075703 11.805800 5.894773 33 1 0 0.778435 12.534915 3.456740 34 1 0 0.975857 7.977032 5.303243 35 1 0 -2.195559 8.927385 4.118227 36 1 0 -2.751299 7.050835 8.937742 37 1 0 -1.056923 6.793904 10.479195 38 1 0 0.584562 5.768054 12.004344 39 1 0 3.171437 4.937874 8.668693 40 1 0 1.505891 5.947180 7.134301 41 1 0 1.965234 8.737813 2.372442 42 1 0 0.398077 11.004581 -0.911455 43 1 0 -1.631141 11.579029 0.484322 44 1 0 -0.934626 11.038087 4.903021 45 1 0 -0.171767 10.052256 6.171078 46 1 0 -0.414784 6.478769 3.655100 47 1 0 -2.190607 6.464173 3.610637 48 1 0 -1.282525 7.385381 2.398280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827306 0.000000 3 F 8.713478 5.416112 0.000000 4 O 4.661075 4.226016 4.800154 0.000000 5 N 5.455061 3.839393 5.507792 2.827227 0.000000 6 N 5.986182 5.142282 6.079807 3.061831 1.348105 7 N 7.641660 5.256920 5.408987 4.439316 2.188829 8 N 2.555538 5.213789 7.459466 2.800438 4.383116 9 N 9.343930 12.639488 13.281390 9.058461 10.178824 10 C 7.259234 5.789151 5.979012 4.016506 2.082005 11 C 6.584595 3.952813 5.076404 3.765051 1.345234 12 C 4.072649 2.988173 5.802783 2.416308 1.449703 13 C 4.022250 2.863182 4.882905 1.405336 2.479273 14 C 2.842524 2.978164 5.882836 2.440518 3.840072 15 C 3.723175 3.831519 5.624933 2.927582 5.027262 16 C 1.734241 4.173353 7.185162 2.958235 4.271546 17 C 1.717015 6.252042 9.557048 5.015810 5.938679 18 C 2.539577 6.281777 8.832964 4.119064 5.354368 19 C 8.188858 11.525878 12.377461 8.029361 9.183858 20 C 3.984578 7.574922 9.556918 4.801921 6.066914 21 C 4.696790 8.644761 10.902445 6.119956 7.057042 22 C 6.071795 9.876908 11.717105 7.008679 7.967748 23 C 6.755483 10.156664 11.319582 6.809233 8.009599 24 C 6.293525 9.271247 10.032437 5.658130 7.154323 25 C 4.977552 7.949400 9.077975 4.520600 6.130739 26 C 5.240586 2.369373 3.620390 2.355543 2.962334 27 C 6.417421 3.621123 2.346331 2.650268 3.586676 28 C 7.575631 4.072363 1.343759 4.035955 4.584663 29 C 7.801391 3.615453 2.349474 4.946655 5.054647 30 C 6.868271 2.344365 3.607595 4.794838 4.630445 31 C 5.548442 1.353561 4.062747 3.678909 3.619704 32 H 8.064102 6.863272 6.602600 4.738602 3.123292 33 H 6.733380 3.333611 4.882852 4.252696 2.134318 34 H 4.167495 4.768585 5.749074 0.974407 3.205808 35 H 2.834121 2.249064 6.201927 3.358338 4.123160 36 H 2.452943 7.155121 10.634934 6.079549 6.864119 37 H 4.417864 8.635885 11.407928 6.615279 7.303284 38 H 6.771311 10.731417 12.759033 8.029143 8.816444 39 H 7.120637 9.729545 9.896764 5.847975 7.484568 40 H 4.918396 7.346426 8.080712 3.672053 5.632178 41 H 6.582726 4.511761 2.586023 2.262867 3.716895 42 H 8.833851 4.506055 2.588907 5.989596 6.016999 43 H 7.290927 2.556564 4.508561 5.760934 5.360585 44 H 4.095502 2.295634 6.137434 3.359445 2.079210 45 H 3.531041 3.836344 6.740425 2.706474 2.047882 46 H 4.207398 4.672743 5.545367 2.581718 5.135350 47 H 3.481045 4.401465 6.594067 3.918217 5.940725 48 H 4.619098 3.528821 4.881741 3.306419 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478220 6.440034 0.000000 9 N 9.221803 11.336037 7.628716 0.000000 10 C 1.319547 1.359518 5.765859 10.028981 0.000000 11 C 2.201706 1.320548 5.659938 11.372685 2.088753 12 C 2.435184 3.602513 3.347900 10.005330 3.474669 13 C 3.281584 4.363148 2.970048 10.017056 4.256039 14 C 4.614919 5.856616 2.477571 10.049210 5.711664 15 C 5.708343 6.852552 3.164715 10.351244 6.721958 16 C 4.746385 6.426377 1.301641 8.885745 6.005525 17 C 6.095501 8.072834 2.308068 7.753234 7.412643 18 C 5.300140 7.400027 1.381214 6.860128 6.607786 19 C 8.295258 10.461185 6.488170 1.157900 9.184346 20 C 5.688537 7.914096 2.466488 5.385958 6.922310 21 C 6.605512 8.850457 3.731732 4.830875 7.803721 22 C 7.327068 9.581326 4.877036 3.508206 8.423911 23 C 7.238204 9.460050 5.082547 2.596100 8.242366 24 C 6.411113 8.588939 4.250773 3.508679 7.410271 25 C 5.580390 7.773444 2.869357 4.832234 6.705617 26 C 3.969620 4.256902 4.434594 11.373180 4.567136 27 C 4.312671 4.309182 5.217377 11.586855 4.640879 28 C 5.377027 4.839424 6.565854 12.915746 5.455316 29 C 6.069535 5.299607 7.224110 13.979040 6.134894 30 C 5.831246 5.253264 6.684098 13.810318 6.078588 31 C 4.848585 4.749842 5.348274 12.569651 5.342705 32 H 2.099577 2.151986 6.398184 9.764802 1.080719 33 H 3.230004 2.150677 6.133233 12.301329 3.149908 34 H 3.211075 4.971297 1.980672 8.182144 4.333031 35 H 5.108522 6.102240 3.321224 10.943798 6.143116 36 H 6.971781 8.971854 3.350852 7.706129 8.277961 37 H 6.975564 9.170214 4.068837 5.637080 8.198595 38 H 8.161104 10.398727 5.836393 3.487354 9.230236 39 H 6.663113 8.735219 4.893379 3.488284 7.541244 40 H 5.157782 7.243421 2.520714 5.648094 6.253421 41 H 4.111628 4.389536 4.986059 10.811014 4.449077 42 H 7.006137 6.006445 8.299233 14.989443 6.942924 43 H 6.627997 5.931841 7.431501 14.702437 6.852193 44 H 3.263929 3.971582 4.035178 10.905926 4.128779 45 H 2.520532 4.196358 2.732976 9.136679 3.755405 46 H 5.582463 6.869953 2.968708 9.613650 6.583301 47 H 6.623251 7.853285 3.464828 10.531673 7.699151 48 H 6.029775 6.830697 4.169689 11.309358 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547508 1.559983 0.000000 15 C 5.826966 3.914085 2.550983 1.534589 0.000000 16 C 5.434816 2.956806 2.518859 1.506649 2.483363 17 C 7.216063 4.762510 4.810826 3.914174 4.677997 18 C 6.679928 4.355441 4.268880 3.669821 4.344513 19 C 10.412491 8.933060 8.937497 8.922824 9.255331 20 C 7.406621 5.333733 5.287488 4.936679 5.475767 21 C 8.395568 6.366454 6.524362 6.143403 6.765558 22 C 9.282189 7.446366 7.594300 7.342908 7.879910 23 C 9.283253 7.636384 7.628874 7.537179 7.918771 24 C 8.400610 6.804292 6.608386 6.600200 6.859753 25 C 7.416432 5.607173 5.351371 5.237273 5.549080 26 C 3.205051 2.506500 1.523988 2.531165 3.006689 27 C 3.591348 3.568495 2.536906 3.623828 3.675716 28 C 4.220113 4.698524 3.806954 4.769013 4.684307 29 C 4.521510 5.054152 4.348047 5.121371 5.137984 30 C 4.215617 4.367803 3.843124 4.414515 4.680427 31 C 3.560049 3.090527 2.553853 3.112225 3.643899 32 H 3.132314 4.460523 5.181541 6.618165 7.567668 33 H 1.081516 2.857156 3.536847 4.810821 5.839707 34 H 4.345009 2.644042 1.931058 2.511123 3.073713 35 H 4.878027 2.762770 2.165342 1.093001 2.159957 36 H 8.138740 5.719152 5.868800 4.950113 5.679138 37 H 8.631009 6.513439 6.807133 6.304109 7.042806 38 H 10.121048 8.305991 8.554353 8.274362 8.861051 39 H 8.655468 7.268945 6.957707 7.080546 7.202472 40 H 6.863142 5.126827 4.639523 4.612934 4.771840 41 H 3.903439 3.820204 2.739498 3.875163 3.819329 42 H 5.345150 6.099150 5.430978 6.173196 6.107140 43 H 4.869460 5.044341 4.688180 5.085116 5.397632 44 H 2.736874 1.091228 2.188883 2.811071 4.234812 45 H 3.312194 1.091452 2.178619 2.765189 4.188672 46 H 6.000140 4.197920 2.769660 2.164779 1.091978 47 H 6.785767 4.710590 3.502179 2.169733 1.092029 48 H 5.787991 4.239839 2.811932 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608870 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501950 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315482 5.195764 4.264043 1.438200 2.789859 24 C 5.539872 4.939269 3.765081 2.455089 2.421107 25 C 4.155656 3.758784 2.487210 3.722256 1.400410 26 C 3.861037 6.236383 5.759126 10.320621 6.778026 27 C 4.886954 7.252999 6.586175 10.598150 7.418836 28 C 6.137007 8.538134 7.936203 11.945590 8.800214 29 C 6.574820 8.974258 8.560963 12.969375 9.574447 30 C 5.854361 8.178955 7.946965 12.751168 9.092728 31 C 4.506398 6.813572 6.585577 11.491153 7.752209 32 H 6.800951 8.037737 7.141591 9.013463 7.249280 33 H 5.688434 7.594376 7.199026 11.309755 8.077215 34 H 2.491254 4.247029 3.231131 7.128134 3.831418 35 H 2.120782 4.258902 4.328623 9.803774 5.703578 36 H 3.488813 1.079868 2.209845 6.601421 2.936480 37 H 4.818067 2.735063 2.724641 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185284 5.879523 4.636442 2.673570 3.405780 40 H 3.776128 4.027195 2.685653 4.597741 2.150615 41 H 4.925265 7.181238 6.338301 9.865992 6.985622 42 H 7.639986 10.041009 9.639101 13.994559 10.647903 43 H 6.488032 8.719343 8.630776 13.625236 9.850591 44 H 3.343476 5.070162 4.941638 9.816856 6.063086 45 H 2.571161 3.922919 3.505234 8.052864 4.428930 46 H 2.756831 4.791397 4.174437 8.554453 5.069041 47 H 2.695195 4.494840 4.396059 9.427199 5.581476 48 H 3.437665 5.711794 5.399362 10.229780 6.521280 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038544 9.087104 9.049384 7.956435 6.741369 27 C 8.739942 9.658226 9.424171 8.217721 7.125164 28 C 10.121840 11.044145 10.792507 9.567758 8.495624 29 C 10.855150 11.876521 11.753659 10.587256 9.435008 30 C 10.305350 11.424061 11.462464 10.392213 9.154389 31 C 8.942293 10.082117 10.176105 9.154756 7.887677 32 H 8.048628 8.503720 8.213404 7.426326 6.909887 33 H 9.089031 10.063291 10.127756 9.233066 8.166777 34 H 5.156338 6.042671 5.873930 4.757776 3.575242 35 H 6.798057 8.069644 8.394681 7.545853 6.169771 36 H 2.924916 4.245388 5.261087 5.279710 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328006 9.131633 8.763889 7.502353 6.511035 42 H 11.934478 12.946267 12.797320 11.611564 10.479518 43 H 11.012990 12.183751 12.307893 11.286812 10.016982 44 H 7.009444 8.170197 8.489790 7.733002 6.498213 45 H 5.364058 6.455508 6.741331 6.028972 4.846426 46 H 6.425868 7.411545 7.280873 6.125708 4.894282 47 H 6.780926 7.934547 8.076191 7.110870 5.798610 48 H 7.825956 8.926828 8.916338 7.805730 6.523862 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465454 6.248030 7.018900 7.073669 33 H 3.043390 3.535420 3.903454 3.882101 3.429763 34 H 3.199839 3.616745 5.002667 5.884052 5.639086 35 H 2.742727 4.021991 4.969537 5.021412 4.065668 36 H 7.287417 8.326968 9.605640 10.008353 9.166563 37 H 8.326530 9.166688 10.530586 11.147764 10.474255 38 H 10.060939 10.677061 12.063188 12.864142 12.365066 39 H 8.193324 8.272436 9.574424 10.688382 10.633588 40 H 5.932056 6.200066 7.551028 8.542393 8.354865 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745812 3.989539 4.916496 4.968067 4.034080 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347727 3.694729 4.801094 5.517421 5.290687 47 H 4.007781 4.731275 5.657186 5.990704 5.436010 48 H 2.667947 3.178243 3.939114 4.281699 3.911782 31 32 33 34 35 31 C 0.000000 32 H 6.378846 0.000000 33 H 2.972780 4.165044 0.000000 34 H 4.434556 4.961695 4.921671 0.000000 35 H 2.796333 7.125316 4.721915 3.516435 0.000000 36 H 7.805305 8.858742 8.519128 5.287637 5.201731 37 H 9.092696 8.513512 9.254330 5.685285 6.805156 38 H 11.009548 9.271963 10.903648 7.066643 8.938752 39 H 9.468721 7.461953 9.518716 5.038185 8.088732 40 H 7.144395 6.516425 7.579703 2.784602 5.628415 41 H 3.371822 5.125763 4.123370 3.185475 4.516183 42 H 3.388289 7.777636 4.644106 6.937028 6.028217 43 H 2.134511 7.867177 3.943988 6.556891 4.533768 44 H 2.798991 5.164916 2.695701 3.630452 2.580875 45 H 4.098879 4.603506 3.799225 2.525219 3.094392 46 H 4.288921 7.318325 6.175761 2.625843 3.062903 47 H 4.442392 8.544993 6.759645 3.896172 2.514972 48 H 3.112271 7.776644 5.646734 3.726816 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753327 4.298055 4.959663 2.479335 0.000000 41 H 8.258010 8.867450 10.173459 7.452331 5.538405 42 H 11.070562 12.230852 13.938216 11.673718 9.567588 43 H 9.655029 11.096154 13.091511 11.582470 9.261798 44 H 5.956295 7.008692 8.972735 8.261516 6.070591 45 H 4.828762 5.473594 7.276910 6.600909 4.538059 46 H 5.804556 6.861482 8.438820 6.353854 4.009541 47 H 5.388561 6.969294 8.867946 7.527619 5.132990 48 H 6.710721 8.105673 9.918580 8.071317 5.680984 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483780 5.965346 4.505846 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523205 6.480520 6.127480 4.755516 4.377101 47 H 4.896282 6.911289 6.020681 4.916140 4.848289 48 H 3.518193 5.184340 4.622926 4.442637 4.751842 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359468 0.0722532 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8997026320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000085 -0.000003094 -0.000001315 2 9 -0.000001005 -0.000001342 -0.000000253 3 9 0.000001145 0.000002982 0.000000913 4 8 0.000000409 0.000000691 0.000000148 5 7 -0.000002051 0.000000835 0.000000941 6 7 -0.000002188 0.000001446 0.000001104 7 7 -0.000002802 0.000002252 0.000001737 8 7 0.000000655 -0.000000572 -0.000000396 9 7 0.000001238 0.000001206 0.000000117 10 6 -0.000002697 0.000002284 0.000001763 11 6 -0.000002767 0.000001075 0.000001368 12 6 -0.000001353 -0.000000279 0.000000349 13 6 -0.000000121 0.000000043 0.000000065 14 6 0.000000569 -0.000001194 -0.000000750 15 6 0.000001838 -0.000000866 -0.000000939 16 6 0.000000672 -0.000001685 -0.000000616 17 6 0.000000065 -0.000002787 -0.000001192 18 6 0.000000507 -0.000001538 -0.000001034 19 6 0.000001208 0.000000737 0.000000030 20 6 0.000000629 -0.000001013 -0.000000614 21 6 0.000000216 -0.000001351 -0.000000646 22 6 0.000000391 -0.000001053 -0.000000512 23 6 0.000000894 0.000000175 -0.000000192 24 6 0.000001406 0.000000793 -0.000000085 25 6 0.000001143 0.000000025 -0.000000332 26 6 0.000000045 0.000000443 0.000000224 27 6 0.000000523 0.000001549 0.000000512 28 6 0.000000467 0.000001954 0.000000686 29 6 0.000000121 0.000001227 0.000000475 30 6 -0.000000419 0.000000120 0.000000177 31 6 -0.000000409 -0.000000265 0.000000075 32 1 -0.000002860 0.000003025 0.000002121 33 1 -0.000002631 0.000000874 0.000001087 34 1 0.000000523 0.000000672 0.000000117 35 1 0.000000157 -0.000001677 -0.000000782 36 1 -0.000000009 -0.000003465 -0.000001423 37 1 -0.000000345 -0.000002395 -0.000000916 38 1 -0.000000014 -0.000001415 -0.000000594 39 1 0.000001861 0.000001607 0.000000136 40 1 0.000001545 0.000000615 -0.000000193 41 1 0.000000919 0.000002107 0.000000623 42 1 0.000000156 0.000001586 0.000000627 43 1 -0.000000806 -0.000000436 0.000000050 44 1 -0.000001858 -0.000000921 0.000000078 45 1 -0.000001555 -0.000000536 0.000000210 46 1 0.000002319 -0.000000182 -0.000000758 47 1 0.000002336 -0.000001645 -0.000001367 48 1 0.000002016 -0.000000610 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003465 RMS 0.000001288 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 0.000000076 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 43 DE= 4.64D-11 DEPred=-8.17D-12 R=-5.68D+00 Trust test=-5.68D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00178 0.00206 0.00289 0.00349 0.00702 Eigenvalues --- 0.00829 0.00987 0.01294 0.01398 0.01643 Eigenvalues --- 0.01741 0.01813 0.01905 0.02089 0.02101 Eigenvalues --- 0.02151 0.02160 0.02196 0.02196 0.02200 Eigenvalues --- 0.02208 0.02213 0.02224 0.02234 0.02245 Eigenvalues --- 0.02253 0.02268 0.02271 0.02285 0.02385 Eigenvalues --- 0.02489 0.02594 0.02785 0.03568 0.04398 Eigenvalues --- 0.04704 0.04833 0.05155 0.05435 0.05563 Eigenvalues --- 0.05644 0.05665 0.05966 0.06719 0.07008 Eigenvalues --- 0.07780 0.08469 0.08752 0.09472 0.12650 Eigenvalues --- 0.14633 0.15571 0.15875 0.15970 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16026 0.16054 0.16179 0.17255 0.17767 Eigenvalues --- 0.18969 0.19589 0.21268 0.21839 0.22039 Eigenvalues --- 0.22646 0.22955 0.23209 0.23602 0.24053 Eigenvalues --- 0.24642 0.24694 0.24878 0.24933 0.25007 Eigenvalues --- 0.25135 0.25237 0.25832 0.26004 0.26480 Eigenvalues --- 0.28059 0.29355 0.30041 0.30477 0.31117 Eigenvalues --- 0.33212 0.33929 0.34331 0.34568 0.34598 Eigenvalues --- 0.34683 0.34768 0.34936 0.35412 0.35489 Eigenvalues --- 0.35502 0.35513 0.35545 0.35586 0.35623 Eigenvalues --- 0.35804 0.35870 0.36125 0.36255 0.37469 Eigenvalues --- 0.38994 0.39427 0.40142 0.42274 0.42549 Eigenvalues --- 0.43019 0.43817 0.45821 0.46044 0.46532 Eigenvalues --- 0.46910 0.46973 0.47234 0.47351 0.47681 Eigenvalues --- 0.48048 0.49233 0.50327 0.50459 0.52552 Eigenvalues --- 0.53019 0.53597 0.54133 0.56146 0.60128 Eigenvalues --- 0.64867 0.68293 1.30416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.36468858D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79549 0.20451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84715 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-5.983703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946476 6.664008 2 9 0 -2.012777 10.802645 2.890076 3 9 0 2.348977 9.531852 -0.058560 4 8 0 1.107077 8.410625 4.440549 5 7 0 1.134668 11.169464 5.058022 6 7 0 2.181919 10.899841 5.862979 7 7 0 2.704191 12.552616 4.414235 8 7 0 -0.482832 7.355916 6.490464 9 7 0 3.712415 4.226398 12.040541 10 6 0 3.095886 11.753410 5.441919 11 6 0 1.464746 12.150876 4.199223 12 6 0 -0.086654 10.392491 5.137521 13 6 0 -0.045098 9.172596 4.181971 14 6 0 -1.330102 8.307377 4.365555 15 6 0 -1.303050 7.078782 3.446432 16 6 0 -1.462957 7.860280 5.798192 17 6 0 -2.194791 7.255414 8.035220 18 6 0 -0.875938 7.013127 7.769415 19 6 0 2.938026 4.699547 11.321385 20 6 0 0.107559 6.424894 8.696864 21 6 0 -0.142909 6.372989 10.074332 22 6 0 0.779652 5.805101 10.938674 23 6 0 1.975816 5.286807 10.428246 24 6 0 2.242442 5.340868 9.055919 25 6 0 1.310272 5.907843 8.199586 26 6 0 0.060303 9.664761 2.743498 27 6 0 1.174484 9.354233 1.964874 28 6 0 1.264600 9.844106 0.671036 29 6 0 0.284936 10.642517 0.103254 30 6 0 -0.831512 10.958393 0.871066 31 6 0 -0.921437 10.467676 2.162821 32 1 0 4.075762 11.805697 5.894758 33 1 0 0.778483 12.534904 3.456767 34 1 0 0.975848 7.977020 5.303239 35 1 0 -2.195569 8.927425 4.118253 36 1 0 -2.751348 7.050652 8.937679 37 1 0 -1.056975 6.793832 10.479175 38 1 0 0.584529 5.768039 12.004341 39 1 0 3.171503 4.938020 8.668727 40 1 0 1.505938 5.947267 7.134316 41 1 0 1.965211 8.737787 2.372427 42 1 0 0.398073 11.004606 -0.911443 43 1 0 -1.631128 11.579077 0.484351 44 1 0 -0.934591 11.038091 4.903038 45 1 0 -0.171745 10.052237 6.171085 46 1 0 -0.414852 6.478782 3.655048 47 1 0 -2.190677 6.464219 3.610619 48 1 0 -1.282602 7.385434 2.398263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827364 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661096 4.226016 4.800151 0.000000 5 N 5.455165 3.839396 5.507788 2.827230 0.000000 6 N 5.986283 5.142284 6.079797 3.061828 1.348105 7 N 7.641765 5.256924 5.408981 4.439319 2.188829 8 N 2.555538 5.213776 7.459461 2.800424 4.383075 9 N 9.343930 12.639456 13.281380 9.058445 10.178729 10 C 7.259336 5.789154 5.979002 4.016505 2.082005 11 C 6.584699 3.952817 5.076403 3.765055 1.345234 12 C 4.072749 2.988174 5.802781 2.416310 1.449703 13 C 4.022290 2.863182 4.882905 1.405336 2.479274 14 C 2.842521 2.978161 5.882836 2.440518 3.840072 15 C 3.723113 3.831501 5.624929 2.927590 5.027263 16 C 1.734242 4.173362 7.185161 2.958234 4.271558 17 C 1.717015 6.252078 9.557054 5.015826 5.938754 18 C 2.539577 6.281783 8.832964 4.119065 5.354375 19 C 8.188858 11.525850 12.377451 8.029345 9.183771 20 C 3.984578 7.574914 9.556914 4.801915 6.066884 21 C 4.696790 8.644755 10.902450 6.119962 7.057035 22 C 6.071795 9.876894 11.717108 7.008680 7.967716 23 C 6.755483 10.156641 11.319574 6.809219 8.009526 24 C 6.293524 9.271220 10.032419 5.658101 7.154221 25 C 4.977551 7.949380 9.077958 4.520571 6.130654 26 C 5.240618 2.369373 3.620390 2.355542 2.962333 27 C 6.417439 3.621123 2.346331 2.650265 3.586672 28 C 7.575648 4.072363 1.343759 4.035952 4.584660 29 C 7.801416 3.615453 2.349474 4.946654 5.054645 30 C 6.868306 2.344365 3.607595 4.794837 4.630444 31 C 5.548483 1.353561 4.062747 3.678909 3.619705 32 H 8.064203 6.863274 6.602586 4.738599 3.123291 33 H 6.733481 3.333616 4.882857 4.252703 2.134318 34 H 4.167518 4.768584 5.749076 0.974407 3.205785 35 H 2.834129 2.249062 6.201936 3.358337 4.123153 36 H 2.452943 7.155169 10.634942 6.079568 6.864217 37 H 4.417864 8.635888 11.407941 6.615296 7.303312 38 H 6.771311 10.731406 12.759041 8.029151 8.816427 39 H 7.120636 9.729511 9.896735 5.847933 7.484436 40 H 4.918396 7.346402 8.080683 3.672003 5.632068 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833874 4.506055 2.588908 5.989595 6.016998 43 H 7.290967 2.556564 4.508561 5.760934 5.360586 44 H 4.095617 2.295634 6.137429 3.359446 2.079210 45 H 3.531155 3.836344 6.740424 2.706479 2.047882 46 H 4.207340 4.672723 5.545347 2.581724 5.135353 47 H 3.480943 4.401450 6.594066 3.918222 5.940726 48 H 4.619041 3.528791 4.881747 3.306436 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478174 6.439995 0.000000 9 N 9.221688 11.335915 7.628718 0.000000 10 C 1.319548 1.359518 5.765815 10.028850 0.000000 11 C 2.201706 1.320549 5.659901 11.372582 2.088753 12 C 2.435184 3.602513 3.347865 10.005264 3.474669 13 C 3.281581 4.363149 2.970030 10.017031 4.256037 14 C 4.614916 5.856615 2.477576 10.049218 5.711661 15 C 5.708345 6.852552 3.164758 10.351313 6.721960 16 C 4.746394 6.426389 1.301641 8.885747 6.005534 17 C 6.095579 8.072912 2.308068 7.753232 7.412722 18 C 5.300145 7.400034 1.381214 6.860128 6.607792 19 C 8.295152 10.461075 6.488171 1.157900 9.184227 20 C 5.688500 7.914063 2.466488 5.385958 6.922272 21 C 6.605506 8.850450 3.731729 4.830875 7.803715 22 C 7.327033 9.581290 4.877035 3.508206 8.423873 23 C 7.238114 9.459960 5.082548 2.596100 8.242267 24 C 6.410984 8.588815 4.250776 3.508679 7.410132 25 C 5.580282 7.773345 2.869361 4.832234 6.705505 26 C 3.969615 4.256901 4.434582 11.373159 4.567132 27 C 4.312662 4.309179 5.217368 11.586840 4.640870 28 C 5.377018 4.839420 6.565847 12.915730 5.455307 29 C 6.069529 5.299606 7.224103 13.979020 6.134889 30 C 5.831243 5.253264 6.684089 13.810293 6.078586 31 C 4.848583 4.749843 5.348263 12.569625 5.342703 32 H 2.099577 2.151986 6.398139 9.764652 1.080719 33 H 3.230004 2.150677 6.133201 12.301237 3.149908 34 H 3.211044 4.971275 1.980662 8.182127 4.333003 35 H 5.108513 6.102234 3.321219 10.943792 6.143109 36 H 6.971884 8.971960 3.350852 7.706127 8.278068 37 H 6.975602 9.170249 4.068832 5.637080 8.198635 38 H 8.161089 10.398709 5.836390 3.487354 9.230220 39 H 6.662943 8.735052 4.893384 3.488284 7.541057 40 H 5.157640 7.243293 2.520723 5.648094 6.253275 41 H 4.111617 4.389532 4.986051 10.811002 4.449066 42 H 7.006131 6.006443 8.299226 14.989425 6.942918 43 H 6.627996 5.931843 7.431492 14.702410 6.852192 44 H 3.263930 3.971580 4.035148 10.905859 4.128779 45 H 2.520535 4.196358 2.732933 9.136608 3.755407 46 H 5.582468 6.869953 2.968766 9.613743 6.583304 47 H 6.623252 7.853286 3.464876 10.531758 7.699152 48 H 6.029778 6.830697 4.169726 11.309431 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914086 2.550983 1.534589 0.000000 16 C 5.434829 2.956820 2.518863 1.506650 2.483362 17 C 7.216137 4.762578 4.810853 3.914174 4.677967 18 C 6.679936 4.355449 4.268883 3.669824 4.344527 19 C 10.412399 8.932999 8.937474 8.922832 9.255397 20 C 7.406592 5.333711 5.287479 4.936684 5.475803 21 C 8.395560 6.366448 6.524361 6.143404 6.765584 22 C 9.282156 7.446342 7.594293 7.342911 7.879949 23 C 9.283176 7.636332 7.628854 7.537185 7.918830 24 C 8.400507 6.804221 6.608355 6.600210 6.859825 25 C 7.416348 5.607112 5.351343 5.237283 5.549146 26 C 3.205053 2.506499 1.523988 2.531164 3.006682 27 C 3.591348 3.568493 2.536906 3.623828 3.675713 28 C 4.220113 4.698522 3.806954 4.769013 4.684300 29 C 4.521510 5.054150 4.348047 5.121371 5.137971 30 C 4.215619 4.367802 3.843125 4.414514 4.680410 31 C 3.560051 3.090527 2.553853 3.112224 3.643883 32 H 3.132314 4.460523 5.181538 6.618162 7.567670 33 H 1.081516 2.857155 3.536852 4.810823 5.839705 34 H 4.344991 2.644026 1.931056 2.511134 3.073750 35 H 4.878022 2.762761 2.165340 1.093001 2.159957 36 H 8.138839 5.719238 5.868833 4.950112 5.679098 37 H 8.631037 6.513458 6.807143 6.304107 7.042814 38 H 10.121030 8.305977 8.554351 8.274364 8.861084 39 H 8.655331 7.268855 6.957667 7.080558 7.202558 40 H 6.863034 5.126749 4.639483 4.612947 4.771921 41 H 3.903438 3.820202 2.739498 3.875165 3.819334 42 H 5.345150 6.099149 5.430978 6.173196 6.107126 43 H 4.869463 5.044341 4.688180 5.085114 5.397612 44 H 2.736871 1.091228 2.188883 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188677 46 H 6.000139 4.197923 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455089 2.421107 25 C 4.155659 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236404 5.759128 10.320601 6.778020 27 C 4.886954 7.253011 6.586175 10.598136 7.418831 28 C 6.137008 8.538145 7.936204 11.945576 8.800209 29 C 6.574823 8.974274 8.560965 12.969357 9.574442 30 C 5.854366 8.178978 7.946969 12.751146 9.092721 31 C 4.506404 6.813599 6.585581 11.491129 7.752202 32 H 6.800959 8.037816 7.141596 9.013328 7.249240 33 H 5.688448 7.594447 7.199033 11.309672 8.077190 34 H 2.491260 4.247045 3.231134 7.128117 3.831411 35 H 2.120782 4.258903 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818063 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879520 4.636443 2.673570 3.405780 40 H 3.776133 4.027191 2.685654 4.597741 2.150615 41 H 4.925264 7.181245 6.338301 9.865982 6.985617 42 H 7.639988 10.041024 9.639103 13.994542 10.647898 43 H 6.488038 8.719370 8.630781 13.625212 9.850584 44 H 3.343494 5.070238 4.941649 9.816796 6.063067 45 H 2.571177 3.923001 3.505245 8.052798 4.428904 46 H 2.756833 4.791373 4.174463 8.554542 5.069095 47 H 2.695188 4.494786 4.396069 9.427278 5.581516 48 H 3.437663 5.711768 5.399377 10.229848 6.521316 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038544 9.087099 9.049367 7.956410 6.741347 27 C 8.739946 9.658225 9.424158 8.217698 7.125144 28 C 10.121843 11.044145 10.792496 9.567737 8.495606 29 C 10.855151 11.876517 11.753645 10.587234 9.434990 30 C 10.305348 11.424054 11.462446 10.392190 9.154370 31 C 8.942291 10.082108 10.176086 9.154731 7.887657 32 H 8.048623 8.503680 8.213295 7.426171 6.909764 33 H 9.089023 10.063260 10.127688 9.232976 8.166705 34 H 5.156342 6.042669 5.873915 4.757748 3.575214 35 H 6.798047 8.069634 8.394675 7.545852 6.169771 36 H 2.924921 4.245391 5.261085 5.279705 4.283404 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328011 9.131636 8.763880 7.502332 6.511014 42 H 11.934479 12.946263 12.797307 11.611543 10.479501 43 H 11.012987 12.183741 12.307874 11.286788 10.016964 44 H 7.009437 8.170172 8.489739 7.732937 6.498160 45 H 5.364050 6.455480 6.741273 6.028894 4.846358 46 H 6.425913 7.411605 7.280955 6.125803 4.894369 47 H 6.780949 7.934588 8.076262 7.110960 5.798691 48 H 7.825982 8.926868 8.916398 7.805804 6.523927 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535156 5.465444 6.248019 7.018893 7.073665 33 H 3.043396 3.535425 3.903460 3.882108 3.429769 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065674 36 H 7.287443 8.326983 9.605655 10.008375 9.166594 37 H 8.326539 9.166700 10.530597 11.147773 10.474262 38 H 10.060938 10.677066 12.063193 12.864142 12.365062 39 H 8.193289 8.272403 9.574394 10.688352 10.633557 40 H 5.932025 6.200034 7.551000 8.542368 8.354841 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457215 4.471214 5.688316 6.113555 5.417251 46 H 3.347710 3.694712 4.801072 5.517394 5.290660 47 H 4.007777 4.731275 5.657183 5.990696 5.435998 48 H 2.667942 3.178249 3.939114 4.281685 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378843 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434556 4.961666 4.921659 0.000000 35 H 2.796337 7.125308 4.721913 3.516440 0.000000 36 H 7.805340 8.858851 8.519221 5.287656 5.201734 37 H 9.092703 8.513557 9.254352 5.685299 6.805141 38 H 11.009543 9.271947 10.903628 7.066646 8.938739 39 H 9.468688 7.461740 9.518599 5.038147 8.088734 40 H 7.144369 6.516264 7.579613 2.784553 5.628422 41 H 3.371822 5.125750 4.123375 3.185477 4.516189 42 H 3.388289 7.777629 4.644112 6.937029 6.028226 43 H 2.134511 7.867176 3.943994 6.556891 4.533773 44 H 2.798988 5.164916 2.695696 3.630440 2.580865 45 H 4.098879 4.603508 3.799223 2.525203 3.094380 46 H 4.288898 7.318329 6.175758 2.625890 3.062902 47 H 4.442382 8.544994 6.759645 3.896204 2.514975 48 H 3.112248 7.776648 5.646729 3.726856 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709309 2.464329 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753320 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867465 10.173468 7.452298 5.538368 42 H 11.070583 12.230861 13.938216 11.673689 9.567565 43 H 9.655065 11.096158 13.091504 11.582439 9.261777 44 H 5.956392 7.008710 8.972718 8.261433 6.070525 45 H 4.828862 5.473616 7.276893 6.600813 4.537975 46 H 5.804519 6.861508 8.438875 6.353964 4.009644 47 H 5.388490 6.969289 8.867976 7.527729 5.133093 48 H 6.710682 8.105680 9.918613 8.071406 5.681063 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552379 7.168954 6.066299 1.778141 0.000000 46 H 3.523197 6.480492 6.127451 4.755513 4.377114 47 H 4.896288 6.911279 6.020666 4.916137 4.848293 48 H 3.518212 5.184325 4.622896 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996692628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000086 -0.000032 0.000024 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1731. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1731. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3482 3336. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 -0.000003006 -0.000001307 2 9 -0.000000992 -0.000001326 -0.000000268 3 9 0.000001115 0.000003009 0.000000913 4 8 0.000000439 0.000000755 0.000000280 5 7 -0.000002044 0.000000759 0.000000736 6 7 -0.000002096 0.000001607 0.000001221 7 7 -0.000002990 0.000002156 0.000001679 8 7 0.000000666 -0.000001063 -0.000000480 9 7 0.000001246 0.000001180 0.000000108 10 6 -0.000002540 0.000002191 0.000001912 11 6 -0.000002777 0.000001289 0.000001383 12 6 -0.000001447 -0.000000466 0.000000320 13 6 -0.000000068 0.000000192 0.000000179 14 6 0.000000628 -0.000001244 -0.000000660 15 6 0.000001944 -0.000000873 -0.000000906 16 6 0.000000334 -0.000001434 -0.000000704 17 6 0.000000152 -0.000002652 -0.000001064 18 6 0.000000484 -0.000001529 -0.000001007 19 6 0.000001184 0.000000781 0.000000041 20 6 0.000000583 -0.000000980 -0.000000560 21 6 0.000000157 -0.000001406 -0.000000693 22 6 0.000000336 -0.000000988 -0.000000486 23 6 0.000000921 0.000000154 -0.000000185 24 6 0.000001361 0.000000766 -0.000000207 25 6 0.000001250 0.000000067 -0.000000315 26 6 0.000000039 0.000000423 0.000000127 27 6 0.000000565 0.000001544 0.000000477 28 6 0.000000525 0.000001899 0.000000714 29 6 0.000000087 0.000001279 0.000000450 30 6 -0.000000406 0.000000121 0.000000171 31 6 -0.000000472 -0.000000261 0.000000066 32 1 -0.000002836 0.000003032 0.000002118 33 1 -0.000002592 0.000000859 0.000001118 34 1 0.000000458 0.000000640 0.000000001 35 1 0.000000110 -0.000001780 -0.000000816 36 1 0.000000033 -0.000003451 -0.000001399 37 1 -0.000000334 -0.000002341 -0.000000904 38 1 -0.000000008 -0.000001387 -0.000000562 39 1 0.000001875 0.000001567 0.000000116 40 1 0.000001547 0.000000583 -0.000000204 41 1 0.000000886 0.000002128 0.000000627 42 1 0.000000163 0.000001583 0.000000625 43 1 -0.000000819 -0.000000437 0.000000050 44 1 -0.000001840 -0.000000914 0.000000103 45 1 -0.000001591 -0.000000572 0.000000180 46 1 0.000002308 -0.000000176 -0.000000769 47 1 0.000002340 -0.000001649 -0.000001373 48 1 0.000002021 -0.000000632 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003451 RMS 0.000001285 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 0.000000053 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 44 DE= -3.41D-11 DEPred=-5.98D-11 R= 5.70D-01 Trust test= 5.70D-01 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00145 0.00250 0.00310 0.00368 0.00682 Eigenvalues --- 0.00785 0.00996 0.01287 0.01355 0.01644 Eigenvalues --- 0.01734 0.01812 0.01903 0.02093 0.02102 Eigenvalues --- 0.02151 0.02160 0.02195 0.02197 0.02199 Eigenvalues --- 0.02209 0.02214 0.02224 0.02234 0.02243 Eigenvalues --- 0.02253 0.02270 0.02270 0.02286 0.02388 Eigenvalues --- 0.02490 0.02559 0.02755 0.03568 0.04414 Eigenvalues --- 0.04719 0.04888 0.05152 0.05435 0.05548 Eigenvalues --- 0.05638 0.05663 0.05955 0.06733 0.07012 Eigenvalues --- 0.07778 0.08501 0.08738 0.09456 0.12765 Eigenvalues --- 0.14837 0.15563 0.15795 0.15969 0.15984 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16023 0.16062 0.16171 0.17391 0.17728 Eigenvalues --- 0.18970 0.19713 0.21372 0.21968 0.22036 Eigenvalues --- 0.22803 0.22934 0.23199 0.23583 0.24032 Eigenvalues --- 0.24635 0.24727 0.24844 0.24941 0.25013 Eigenvalues --- 0.25136 0.25259 0.25730 0.25953 0.26945 Eigenvalues --- 0.28060 0.29376 0.30067 0.30480 0.31145 Eigenvalues --- 0.33224 0.33899 0.34388 0.34564 0.34591 Eigenvalues --- 0.34701 0.34760 0.34950 0.35409 0.35488 Eigenvalues --- 0.35497 0.35516 0.35544 0.35586 0.35624 Eigenvalues --- 0.35802 0.35878 0.36134 0.36239 0.37429 Eigenvalues --- 0.39147 0.39330 0.40249 0.42295 0.42556 Eigenvalues --- 0.43097 0.43870 0.45824 0.46080 0.46572 Eigenvalues --- 0.46859 0.46975 0.47142 0.47407 0.47645 Eigenvalues --- 0.48043 0.49394 0.50243 0.50356 0.52507 Eigenvalues --- 0.53107 0.53604 0.54145 0.56124 0.60165 Eigenvalues --- 0.64798 0.68274 1.30538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.85874872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70657 0.29343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 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0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 -0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10918 0.00000 -0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.478477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.946523 6.664027 2 9 0 -2.012785 10.802628 2.890060 3 9 0 2.348989 9.531850 -0.058554 4 8 0 1.107084 8.410645 4.440560 5 7 0 1.134653 11.169487 5.058017 6 7 0 2.181900 10.899879 5.862985 7 7 0 2.704172 12.552642 4.414229 8 7 0 -0.482827 7.355917 6.490468 9 7 0 3.712396 4.226327 12.040521 10 6 0 3.095864 11.753450 5.441924 11 6 0 1.464731 12.150893 4.199212 12 6 0 -0.086665 10.392506 5.137514 13 6 0 -0.045095 9.172606 4.181972 14 6 0 -1.330094 8.307377 4.365559 15 6 0 -1.303027 7.078775 3.446448 16 6 0 -1.462949 7.860293 5.798200 17 6 0 -2.194776 7.255456 8.035238 18 6 0 -0.875930 7.013142 7.769423 19 6 0 2.938012 4.699493 11.321370 20 6 0 0.107562 6.424893 8.696867 21 6 0 -0.142898 6.372995 10.074337 22 6 0 0.779658 5.805089 10.938673 23 6 0 1.975809 5.286772 10.428238 24 6 0 2.242428 5.340828 9.055909 25 6 0 1.310263 5.907820 8.199581 26 6 0 0.060306 9.664761 2.743496 27 6 0 1.174492 9.354236 1.964878 28 6 0 1.264607 9.844100 0.671036 29 6 0 0.284937 10.642498 0.103246 30 6 0 -0.831516 10.958370 0.871052 31 6 0 -0.921439 10.467663 2.162811 32 1 0 4.075736 11.805748 5.894771 33 1 0 0.778471 12.534910 3.456746 34 1 0 0.975852 7.977037 5.303248 35 1 0 -2.195565 8.927416 4.118248 36 1 0 -2.751330 7.050708 8.937702 37 1 0 -1.056954 6.793855 10.479185 38 1 0 0.584541 5.768030 12.004341 39 1 0 3.171478 4.937962 8.668711 40 1 0 1.505922 5.947239 7.134311 41 1 0 1.965223 8.737801 2.372439 42 1 0 0.398074 11.004580 -0.911454 43 1 0 -1.631136 11.579044 0.484330 44 1 0 -0.934604 11.038100 4.903021 45 1 0 -0.171761 10.052260 6.171080 46 1 0 -0.414825 6.478782 3.655074 47 1 0 -2.190650 6.464206 3.610636 48 1 0 -1.282576 7.385416 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827349 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455134 3.839399 5.507792 2.827229 0.000000 6 N 5.986249 5.142287 6.079807 3.061831 1.348105 7 N 7.641733 5.256930 5.408985 4.439316 2.188829 8 N 2.555538 5.213782 7.459461 2.800426 4.383090 9 N 9.343929 12.639476 13.281381 9.058453 10.178781 10 C 7.259303 5.789159 5.979012 4.016506 2.082005 11 C 6.584670 3.952823 5.076403 3.765052 1.345234 12 C 4.072720 2.988174 5.802781 2.416311 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440517 3.840071 15 C 3.723131 3.831502 5.624930 2.927588 5.027263 16 C 1.734242 4.173360 7.185161 2.958233 4.271554 17 C 1.717015 6.252072 9.557052 5.015820 5.938736 18 C 2.539577 6.281785 8.832962 4.119064 5.354379 19 C 8.188857 11.525869 12.377452 8.029352 9.183819 20 C 3.984578 7.574922 9.556912 4.801916 6.066903 21 C 4.696790 8.644765 10.902447 6.119960 7.057049 22 C 6.071795 9.876908 11.717105 7.008680 7.967742 23 C 6.755482 10.156656 11.319574 6.809225 8.009567 24 C 6.293523 9.271234 10.032421 5.658112 7.154270 25 C 4.977550 7.949390 9.077959 4.520581 6.130694 26 C 5.240610 2.369373 3.620390 2.355542 2.962335 27 C 6.417435 3.621123 2.346331 2.650266 3.586674 28 C 7.575644 4.072362 1.343759 4.035953 4.584664 29 C 7.801409 3.615453 2.349474 4.946654 5.054651 30 C 6.868297 2.344365 3.607595 4.794837 4.630450 31 C 5.548472 1.353561 4.062746 3.678909 3.619709 32 H 8.064169 6.863280 6.602601 4.738601 3.123292 33 H 6.733456 3.333623 4.882851 4.252698 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205791 35 H 2.834127 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155160 10.634939 6.079561 6.864194 37 H 4.417865 8.635896 11.407937 6.615290 7.303312 38 H 6.771311 10.731421 12.759038 8.029150 8.816449 39 H 7.120635 9.729526 9.896739 5.847949 7.484495 40 H 4.918395 7.346411 8.080687 3.672020 5.632114 41 H 6.582734 4.511761 2.586023 2.262866 3.716891 42 H 8.833868 4.506055 2.588908 5.989595 6.017003 43 H 7.290956 2.556563 4.508561 5.760934 5.360592 44 H 4.095590 2.295633 6.137426 3.359446 2.079209 45 H 3.531118 3.836341 6.740426 2.706481 2.047883 46 H 4.207357 4.672725 5.545352 2.581722 5.135352 47 H 3.480972 4.401451 6.594067 3.918220 5.940726 48 H 4.619058 3.528795 4.881747 3.306432 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440006 0.000000 9 N 9.221750 11.335977 7.628717 0.000000 10 C 1.319547 1.359518 5.765827 10.028916 0.000000 11 C 2.201706 1.320549 5.659914 11.372637 2.088753 12 C 2.435184 3.602513 3.347880 10.005305 3.474669 13 C 3.281583 4.363148 2.970037 10.017045 4.256038 14 C 4.614916 5.856615 2.477574 10.049215 5.711662 15 C 5.708346 6.852552 3.164742 10.351281 6.721961 16 C 4.746388 6.426384 1.301641 8.885746 6.005529 17 C 6.095555 8.072892 2.308068 7.753232 7.412698 18 C 5.300146 7.400035 1.381214 6.860128 6.607792 19 C 8.295208 10.461130 6.488170 1.157900 9.184286 20 C 5.688520 7.914081 2.466488 5.385958 6.922291 21 C 6.605516 8.850461 3.731730 4.830875 7.803724 22 C 7.327058 9.581316 4.877035 3.508206 8.423898 23 C 7.238161 9.460005 5.082547 2.596100 8.242316 24 C 6.411044 8.588869 4.250775 3.508679 7.410193 25 C 5.580331 7.773387 2.869360 4.832234 6.705552 26 C 3.969621 4.256904 4.434586 11.373170 4.567137 27 C 4.312670 4.309180 5.217370 11.586846 4.640877 28 C 5.377028 4.839425 6.565848 12.915736 5.455318 29 C 6.069540 5.299615 7.224104 13.979029 6.134901 30 C 5.831251 5.253274 6.684092 13.810307 6.078596 31 C 4.848589 4.749850 5.348267 12.569640 5.342710 32 H 2.099577 2.151986 6.398151 9.764726 1.080719 33 H 3.230004 2.150677 6.133213 12.301287 3.149908 34 H 3.211054 4.971279 1.980662 8.182136 4.333010 35 H 5.108514 6.102237 3.321221 10.943795 6.143110 36 H 6.971854 8.971933 3.350852 7.706126 8.278038 37 H 6.975594 9.170245 4.068833 5.637080 8.198626 38 H 8.161108 10.398731 5.836391 3.487354 9.230239 39 H 6.663018 8.735121 4.893383 3.488283 7.541136 40 H 5.157699 7.243342 2.520720 5.648094 6.253333 41 H 4.111624 4.389529 4.986052 10.811005 4.449070 42 H 7.006142 6.006453 8.299227 14.989433 6.942931 43 H 6.628004 5.931854 7.431494 14.702426 6.852203 44 H 3.263929 3.971580 4.035165 10.905905 4.128779 45 H 2.520535 4.196359 2.732953 9.136657 3.755407 46 H 5.582468 6.869951 2.968745 9.613701 6.583304 47 H 6.623252 7.853286 3.464858 10.531715 7.699152 48 H 6.029781 6.830699 4.169713 11.309399 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216120 4.762564 4.810847 3.914174 4.677973 18 C 6.679939 4.355455 4.268884 3.669823 4.344518 19 C 10.412448 8.933037 8.937487 8.922829 9.255366 20 C 7.406611 5.333729 5.287485 4.936682 5.475786 21 C 8.395574 6.366463 6.524365 6.143404 6.765570 22 C 9.282182 7.446366 7.594300 7.342910 7.879930 23 C 9.283217 7.636366 7.628866 7.537183 7.918803 24 C 8.400554 6.804260 6.608369 6.600205 6.859794 25 C 7.416386 5.607145 5.351355 5.237278 5.549117 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591347 3.568493 2.536906 3.623829 3.675714 28 C 4.220115 4.698522 3.806954 4.769013 4.684301 29 C 4.521516 5.054151 4.348047 5.121370 5.137972 30 C 4.215626 4.367803 3.843124 4.414513 4.680411 31 C 3.560056 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536850 4.810823 5.839705 34 H 4.344994 2.644032 1.931056 2.511129 3.073739 35 H 4.878025 2.762762 2.165340 1.093001 2.159957 36 H 8.138817 5.719220 5.868826 4.950113 5.679106 37 H 8.631038 6.513463 6.807144 6.304108 7.042807 38 H 10.121053 8.305998 8.554357 8.274364 8.861067 39 H 8.655390 7.268899 6.957684 7.080552 7.202521 40 H 6.863077 5.126786 4.639498 4.612941 4.771886 41 H 3.903433 3.820202 2.739498 3.875166 3.819335 42 H 5.345157 6.099150 5.430978 6.173195 6.107127 43 H 4.869471 5.044342 4.688180 5.085112 5.397612 44 H 2.736871 1.091228 2.188882 2.811071 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188675 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155657 3.758781 2.487210 3.722256 1.400410 26 C 3.861039 6.236399 5.759129 10.320611 6.778023 27 C 4.886954 7.253008 6.586175 10.598141 7.418832 28 C 6.137007 8.538142 7.936203 11.945580 8.800210 29 C 6.574821 8.974271 8.560964 12.969365 9.574444 30 C 5.854364 8.178974 7.946969 12.751159 9.092726 31 C 4.506402 6.813594 6.585582 11.491143 7.752207 32 H 6.800953 8.037790 7.141595 9.013393 7.249258 33 H 5.688445 7.594433 7.199038 11.309717 8.077208 34 H 2.491256 4.247038 3.231131 7.128125 3.831413 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735067 2.724641 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185286 5.879520 4.636442 2.673570 3.405780 40 H 3.776130 4.027191 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338300 9.865984 6.985617 42 H 7.639987 10.041021 9.639102 13.994549 10.647899 43 H 6.488036 8.719364 8.630781 13.625226 9.850589 44 H 3.343494 5.070228 4.941659 9.816838 6.063089 45 H 2.571172 3.922982 3.505252 8.052844 4.428928 46 H 2.756832 4.791376 4.174450 8.554502 5.069070 47 H 2.695189 4.494797 4.396059 9.427238 5.581494 48 H 3.437664 5.711773 5.399369 10.229818 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038547 9.087104 9.049376 7.956420 6.741355 27 C 8.739945 9.658227 9.424162 8.217704 7.125149 28 C 10.121843 11.044146 10.792499 9.567742 8.495609 29 C 10.855153 11.876521 11.753651 10.587240 9.434994 30 C 10.305353 11.424062 11.462456 10.392199 9.154377 31 C 8.942297 10.082117 10.176097 9.154742 7.887665 32 H 8.048630 8.503704 8.213347 7.426237 6.909815 33 H 9.089038 10.063286 10.127725 9.233018 8.166738 34 H 5.156339 6.042670 5.873922 4.757760 3.575225 35 H 6.798052 8.069639 8.394678 7.545853 6.169771 36 H 2.924920 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763881 7.502336 6.511018 42 H 11.934481 12.946267 12.797312 11.611548 10.479505 43 H 11.012994 12.183751 12.307886 11.286798 10.016971 44 H 7.009459 8.170202 8.489776 7.732976 6.498193 45 H 5.364069 6.455509 6.741314 6.028941 4.846400 46 H 6.425891 7.411577 7.280919 6.125762 4.894331 47 H 6.780932 7.934563 8.076226 7.110918 5.798653 48 H 7.825969 8.926849 8.916371 7.805772 6.523899 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465453 6.248032 7.018907 7.073677 33 H 3.043393 3.535419 3.903456 3.882108 3.429774 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742731 4.021998 4.969544 5.021418 4.065672 36 H 7.287438 8.326980 9.605651 10.008371 9.166588 37 H 8.326539 9.166697 10.530595 11.147773 10.474265 38 H 10.060943 10.677066 12.063193 12.864146 12.365070 39 H 8.193301 8.272412 9.574400 10.688360 10.633567 40 H 5.932034 6.200041 7.551005 8.542373 8.354846 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694716 4.801076 5.517398 5.290663 47 H 4.007778 4.731276 5.657183 5.990696 5.435998 48 H 2.667943 3.178249 3.939114 4.281686 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961674 4.921660 0.000000 35 H 2.796335 7.125310 4.721916 3.516437 0.000000 36 H 7.805333 8.858818 8.519204 5.287648 5.201734 37 H 9.092706 8.513544 9.254358 5.685292 6.805148 38 H 11.009552 9.271964 10.903653 7.066646 8.938745 39 H 9.468701 7.461829 9.518649 5.038163 8.088733 40 H 7.144377 6.516328 7.579649 2.784572 5.628418 41 H 3.371822 5.125757 4.123365 3.185477 4.516189 42 H 3.388289 7.777645 4.644113 6.937029 6.028223 43 H 2.134511 7.867188 3.944001 6.556891 4.533770 44 H 2.798986 5.164916 2.695696 3.630445 2.580867 45 H 4.098878 4.603508 3.799224 2.525212 3.094378 46 H 4.288901 7.318329 6.175757 2.625877 3.062902 47 H 4.442382 8.544994 6.759645 3.896194 2.514974 48 H 3.112251 7.776651 5.646730 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305007 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753320 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867459 10.173464 7.452306 5.538377 42 H 11.070579 12.230862 13.938220 11.673696 9.567568 43 H 9.655058 11.096164 13.091515 11.582450 9.261782 44 H 5.956378 7.008723 8.972747 8.261477 6.070559 45 H 4.828839 5.473622 7.276919 6.600867 4.538020 46 H 5.804525 6.861494 8.438849 6.353917 4.009601 47 H 5.388504 6.969283 8.867956 7.527680 5.133048 48 H 6.710690 8.105675 9.918597 8.071368 5.681030 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523201 6.480496 6.127454 4.755514 4.377112 47 H 4.896289 6.911279 6.020665 4.916138 4.848290 48 H 3.518211 5.184326 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991403893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000038 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2121. 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 3.66D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3390 3279. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000106 -0.000003044 -0.000001307 2 9 -0.000000987 -0.000001315 -0.000000285 3 9 0.000001089 0.000003001 0.000000943 4 8 0.000000487 0.000000950 0.000000247 5 7 -0.000002098 0.000000750 0.000001054 6 7 -0.000002107 0.000001378 0.000001066 7 7 -0.000002927 0.000002234 0.000001895 8 7 0.000000620 -0.000000887 -0.000000540 9 7 0.000001260 0.000001259 0.000000132 10 6 -0.000002687 0.000002372 0.000001734 11 6 -0.000002530 0.000001143 0.000001233 12 6 -0.000001374 -0.000000257 0.000000293 13 6 -0.000000116 -0.000000009 -0.000000045 14 6 0.000000548 -0.000001016 -0.000000608 15 6 0.000001876 -0.000000860 -0.000000866 16 6 0.000000305 -0.000001669 -0.000000840 17 6 0.000000075 -0.000002808 -0.000001220 18 6 0.000000487 -0.000001509 -0.000000802 19 6 0.000001194 0.000000679 0.000000037 20 6 0.000000604 -0.000000970 -0.000000490 21 6 0.000000159 -0.000001531 -0.000000704 22 6 0.000000334 -0.000000941 -0.000000508 23 6 0.000000920 0.000000189 -0.000000230 24 6 0.000001395 0.000000703 -0.000000122 25 6 0.000001232 0.000000152 -0.000000303 26 6 -0.000000008 0.000000471 0.000000180 27 6 0.000000541 0.000001523 0.000000472 28 6 0.000000578 0.000001925 0.000000648 29 6 0.000000107 0.000001263 0.000000495 30 6 -0.000000418 0.000000138 0.000000184 31 6 -0.000000480 -0.000000232 0.000000021 32 1 -0.000002887 0.000002989 0.000002071 33 1 -0.000002662 0.000000865 0.000001095 34 1 0.000000545 0.000000516 0.000000138 35 1 0.000000147 -0.000001800 -0.000000781 36 1 0.000000035 -0.000003396 -0.000001424 37 1 -0.000000309 -0.000002361 -0.000000912 38 1 0.000000005 -0.000001382 -0.000000565 39 1 0.000001869 0.000001604 0.000000137 40 1 0.000001552 0.000000588 -0.000000221 41 1 0.000000900 0.000002085 0.000000621 42 1 0.000000167 0.000001588 0.000000619 43 1 -0.000000792 -0.000000427 0.000000057 44 1 -0.000001955 -0.000000932 0.000000155 45 1 -0.000001508 -0.000000574 0.000000220 46 1 0.000002340 -0.000000198 -0.000000751 47 1 0.000002356 -0.000001651 -0.000001380 48 1 0.000002012 -0.000000594 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001286 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 0.000000040 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 45 DE= -4.68D-11 DEPred=-1.48D-11 R= 3.17D+00 Trust test= 3.17D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00223 0.00284 0.00346 0.00698 Eigenvalues --- 0.00798 0.00986 0.01299 0.01399 0.01647 Eigenvalues --- 0.01747 0.01814 0.01900 0.02091 0.02101 Eigenvalues --- 0.02151 0.02159 0.02195 0.02196 0.02200 Eigenvalues --- 0.02206 0.02213 0.02226 0.02234 0.02243 Eigenvalues --- 0.02254 0.02268 0.02272 0.02285 0.02390 Eigenvalues --- 0.02489 0.02566 0.02763 0.03593 0.04406 Eigenvalues --- 0.04718 0.04841 0.05147 0.05431 0.05554 Eigenvalues --- 0.05660 0.05693 0.05972 0.06723 0.07022 Eigenvalues --- 0.07785 0.08473 0.08753 0.09473 0.12753 Eigenvalues --- 0.14704 0.15562 0.15853 0.15970 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16025 0.16064 0.16191 0.17347 0.17830 Eigenvalues --- 0.18967 0.19713 0.21304 0.21849 0.22029 Eigenvalues --- 0.22635 0.22939 0.23225 0.23618 0.24047 Eigenvalues --- 0.24639 0.24708 0.24866 0.24942 0.25016 Eigenvalues --- 0.25152 0.25305 0.25813 0.25961 0.26816 Eigenvalues --- 0.28144 0.29362 0.30089 0.30531 0.31212 Eigenvalues --- 0.33226 0.33972 0.34399 0.34567 0.34616 Eigenvalues --- 0.34712 0.34752 0.34977 0.35411 0.35490 Eigenvalues --- 0.35502 0.35515 0.35543 0.35586 0.35635 Eigenvalues --- 0.35811 0.35886 0.36151 0.36251 0.37414 Eigenvalues --- 0.39135 0.39389 0.40280 0.42308 0.42557 Eigenvalues --- 0.43066 0.43850 0.45824 0.46094 0.46576 Eigenvalues --- 0.46929 0.46983 0.47224 0.47374 0.47656 Eigenvalues --- 0.48042 0.49439 0.50333 0.50521 0.52472 Eigenvalues --- 0.53043 0.53616 0.54162 0.56109 0.60128 Eigenvalues --- 0.64803 0.68399 1.30590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.57322669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51916 0.48084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A53 2.07965 0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.688360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946501 6.664019 2 9 0 -2.012781 10.802636 2.890067 3 9 0 2.348983 9.531849 -0.058558 4 8 0 1.107080 8.410636 4.440555 5 7 0 1.134661 11.169477 5.058020 6 7 0 2.181908 10.899862 5.862984 7 7 0 2.704183 12.552628 4.414232 8 7 0 -0.482829 7.355918 6.490466 9 7 0 3.712405 4.226359 12.040529 10 6 0 3.095875 11.753430 5.441924 11 6 0 1.464740 12.150884 4.199217 12 6 0 -0.086660 10.392500 5.137517 13 6 0 -0.045097 9.172602 4.181971 14 6 0 -1.330098 8.307378 4.365558 15 6 0 -1.303038 7.078778 3.446441 16 6 0 -1.462953 7.860288 5.798197 17 6 0 -2.194783 7.255437 8.035230 18 6 0 -0.875933 7.013136 7.769420 19 6 0 2.938019 4.699517 11.321376 20 6 0 0.107561 6.424894 8.696866 21 6 0 -0.142904 6.372990 10.074334 22 6 0 0.779654 5.805091 10.938673 23 6 0 1.975812 5.286788 10.428241 24 6 0 2.242436 5.340850 9.055914 25 6 0 1.310269 5.907834 8.199583 26 6 0 0.060304 9.664761 2.743496 27 6 0 1.174488 9.354234 1.964876 28 6 0 1.264603 9.844102 0.671035 29 6 0 0.284936 10.642506 0.103249 30 6 0 -0.831515 10.958380 0.871058 31 6 0 -0.921438 10.467669 2.162815 32 1 0 4.075748 11.805722 5.894768 33 1 0 0.778480 12.534907 3.456755 34 1 0 0.975849 7.977029 5.303244 35 1 0 -2.195567 8.927421 4.118250 36 1 0 -2.751338 7.050681 8.937691 37 1 0 -1.056966 6.793840 10.479180 38 1 0 0.584533 5.768029 12.004340 39 1 0 3.171492 4.937995 8.668718 40 1 0 1.505932 5.947258 7.134314 41 1 0 1.965217 8.737794 2.372433 42 1 0 0.398072 11.004590 -0.911450 43 1 0 -1.631133 11.579058 0.484338 44 1 0 -0.934597 11.038097 4.903026 45 1 0 -0.171755 10.052251 6.171082 46 1 0 -0.414838 6.478782 3.655064 47 1 0 -2.190663 6.464213 3.610629 48 1 0 -1.282588 7.385424 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827357 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455149 3.839399 5.507791 2.827229 0.000000 6 N 5.986264 5.142286 6.079805 3.061829 1.348105 7 N 7.641749 5.256929 5.408985 4.439316 2.188829 8 N 2.555538 5.213779 7.459461 2.800425 4.383082 9 N 9.343930 12.639468 13.281380 9.058449 10.178757 10 C 7.259318 5.789158 5.979010 4.016505 2.082005 11 C 6.584685 3.952822 5.076404 3.765052 1.345234 12 C 4.072735 2.988174 5.802781 2.416310 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723122 3.831502 5.624929 2.927589 5.027263 16 C 1.734242 4.173361 7.185161 2.958233 4.271556 17 C 1.717015 6.252076 9.557053 5.015823 5.938745 18 C 2.539577 6.281785 8.832963 4.119064 5.354377 19 C 8.188857 11.525861 12.377451 8.029349 9.183796 20 C 3.984578 7.574918 9.556913 4.801915 6.066894 21 C 4.696790 8.644762 10.902449 6.119961 7.057044 22 C 6.071795 9.876903 11.717107 7.008681 7.967731 23 C 6.755482 10.156650 11.319574 6.809222 8.009547 24 C 6.293524 9.271227 10.032418 5.658105 7.154244 25 C 4.977551 7.949384 9.077957 4.520575 6.130672 26 C 5.240614 2.369373 3.620390 2.355542 2.962335 27 C 6.417437 3.621123 2.346331 2.650266 3.586674 28 C 7.575646 4.072362 1.343759 4.035953 4.584663 29 C 7.801413 3.615453 2.349474 4.946654 5.054650 30 C 6.868302 2.344365 3.607595 4.794837 4.630449 31 C 5.548478 1.353561 4.062747 3.678909 3.619708 32 H 8.064184 6.863279 6.602598 4.738600 3.123292 33 H 6.733470 3.333622 4.882853 4.252699 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205788 35 H 2.834129 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155165 10.634941 6.079564 6.864205 37 H 4.417864 8.635894 11.407940 6.615294 7.303315 38 H 6.771311 10.731416 12.759041 8.029151 8.816442 39 H 7.120636 9.729518 9.896735 5.847939 7.484463 40 H 4.918395 7.346405 8.080682 3.672009 5.632087 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833871 4.506055 2.588908 5.989595 6.017002 43 H 7.290962 2.556563 4.508561 5.760934 5.360590 44 H 4.095605 2.295633 6.137426 3.359446 2.079209 45 H 3.531135 3.836341 6.740426 2.706481 2.047883 46 H 4.207348 4.672725 5.545350 2.581723 5.135352 47 H 3.480957 4.401451 6.594066 3.918221 5.940726 48 H 4.619050 3.528794 4.881747 3.306434 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478180 6.439999 0.000000 9 N 9.221720 11.335946 7.628717 0.000000 10 C 1.319548 1.359518 5.765820 10.028883 0.000000 11 C 2.201706 1.320549 5.659907 11.372611 2.088753 12 C 2.435184 3.602513 3.347873 10.005287 3.474669 13 C 3.281582 4.363148 2.970034 10.017039 4.256037 14 C 4.614915 5.856615 2.477575 10.049216 5.711661 15 C 5.708345 6.852552 3.164749 10.351295 6.721960 16 C 4.746390 6.426386 1.301641 8.885746 6.005530 17 C 6.095565 8.072901 2.308068 7.753232 7.412708 18 C 5.300144 7.400033 1.381214 6.860128 6.607790 19 C 8.295180 10.461103 6.488171 1.157900 9.184256 20 C 5.688509 7.914071 2.466488 5.385958 6.922280 21 C 6.605512 8.850457 3.731730 4.830875 7.803720 22 C 7.327047 9.581304 4.877035 3.508206 8.423886 23 C 7.238138 9.459982 5.082547 2.596100 8.242291 24 C 6.411012 8.588839 4.250775 3.508679 7.410159 25 C 5.580304 7.773363 2.869360 4.832234 6.705525 26 C 3.969619 4.256903 4.434584 11.373165 4.567136 27 C 4.312668 4.309180 5.217369 11.586842 4.640876 28 C 5.377026 4.839425 6.565848 12.915733 5.455316 29 C 6.069537 5.299613 7.224103 13.979025 6.134898 30 C 5.831249 5.253272 6.684091 13.810301 6.078594 31 C 4.848587 4.749849 5.348265 12.569633 5.342709 32 H 2.099577 2.151986 6.398144 9.764689 1.080719 33 H 3.230004 2.150677 6.133207 12.301263 3.149908 34 H 3.211049 4.971276 1.980662 8.182131 4.333006 35 H 5.108514 6.102236 3.321220 10.943794 6.143110 36 H 6.971867 8.971946 3.350852 7.706126 8.278052 37 H 6.975600 9.170250 4.068833 5.637080 8.198632 38 H 8.161101 10.398723 5.836391 3.487354 9.230232 39 H 6.662977 8.735082 4.893383 3.488284 7.541092 40 H 5.157664 7.243311 2.520720 5.648094 6.253298 41 H 4.111622 4.389530 4.986052 10.811003 4.449070 42 H 7.006140 6.006452 8.299227 14.989429 6.942929 43 H 6.628002 5.931852 7.431493 14.702419 6.852201 44 H 3.263929 3.971580 4.035158 10.905886 4.128779 45 H 2.520535 4.196359 2.732944 9.136636 3.755408 46 H 5.582468 6.869951 2.968754 9.613718 6.583303 47 H 6.623251 7.853286 3.464866 10.531734 7.699152 48 H 6.029780 6.830699 4.169719 11.309412 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956819 2.518863 1.506650 2.483361 17 C 7.216129 4.762572 4.810850 3.914174 4.677970 18 C 6.679937 4.355453 4.268884 3.669824 4.344522 19 C 10.412424 8.933021 8.937481 8.922830 9.255379 20 C 7.406601 5.333721 5.287483 4.936683 5.475793 21 C 8.395569 6.366458 6.524365 6.143404 6.765576 22 C 9.282171 7.446357 7.594298 7.342911 7.879938 23 C 9.283197 7.636351 7.628860 7.537184 7.918814 24 C 8.400529 6.804241 6.608361 6.600207 6.859807 25 C 7.416365 5.607129 5.351348 5.237280 5.549129 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591348 3.568493 2.536906 3.623829 3.675714 28 C 4.220115 4.698522 3.806954 4.769013 4.684300 29 C 4.521515 5.054151 4.348047 5.121370 5.137971 30 C 4.215625 4.367803 3.843125 4.414513 4.680411 31 C 3.560055 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181540 6.618162 7.567670 33 H 1.081516 2.857155 3.536850 4.810824 5.839705 34 H 4.344992 2.644030 1.931056 2.511131 3.073743 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138828 5.719230 5.868830 4.950113 5.679101 37 H 8.631041 6.513464 6.807145 6.304108 7.042809 38 H 10.121045 8.305992 8.554356 8.274364 8.861073 39 H 8.655357 7.268876 6.957674 7.080554 7.202537 40 H 6.863051 5.126765 4.639489 4.612943 4.771902 41 H 3.903435 3.820202 2.739498 3.875165 3.819335 42 H 5.345156 6.099149 5.430978 6.173195 6.107126 43 H 4.869470 5.044342 4.688180 5.085113 5.397612 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861040 6.236402 5.759129 10.320606 6.778022 27 C 4.886954 7.253009 6.586175 10.598138 7.418831 28 C 6.137008 8.538144 7.936203 11.945578 8.800209 29 C 6.574822 8.974273 8.560965 12.969362 9.574443 30 C 5.854365 8.178976 7.946969 12.751153 9.092724 31 C 4.506403 6.813597 6.585582 11.491137 7.752205 32 H 6.800955 8.037801 7.141593 9.013360 7.249246 33 H 5.688447 7.594441 7.199036 11.309695 8.077199 34 H 2.491258 4.247041 3.231132 7.128121 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735067 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776131 4.027191 2.685654 4.597741 2.150615 41 H 4.925264 7.181243 6.338300 9.865982 6.985617 42 H 7.639988 10.041023 9.639103 13.994546 10.647899 43 H 6.488037 8.719368 8.630781 13.625220 9.850587 44 H 3.343495 5.070236 4.941656 9.816820 6.063081 45 H 2.571174 3.922992 3.505249 8.052825 4.428918 46 H 2.756832 4.791373 4.174454 8.554518 5.069080 47 H 2.695188 4.494791 4.396063 9.427256 5.581503 48 H 3.437663 5.711770 5.399372 10.229831 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038547 9.087103 9.049371 7.956414 6.741350 27 C 8.739946 9.658227 9.424160 8.217700 7.125145 28 C 10.121844 11.044146 10.792497 9.567738 8.495606 29 C 10.855153 11.876520 11.753648 10.587236 9.434991 30 C 10.305352 11.424059 11.462452 10.392193 9.154372 31 C 8.942295 10.082114 10.176092 9.154735 7.887660 32 H 8.048626 8.503693 8.213319 7.426200 6.909785 33 H 9.089033 10.063276 10.127707 9.232995 8.166720 34 H 5.156341 6.042670 5.873919 4.757753 3.575218 35 H 6.798050 8.069638 8.394677 7.545852 6.169771 36 H 2.924919 4.245389 5.261084 5.279705 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131636 8.763880 7.502332 6.511014 42 H 11.934481 12.946266 12.797309 11.611545 10.479501 43 H 11.012992 12.183747 12.307880 11.286792 10.016967 44 H 7.009453 8.170192 8.489761 7.732958 6.498177 45 H 5.364063 6.455499 6.741297 6.028920 4.846380 46 H 6.425899 7.411588 7.280934 6.125780 4.894347 47 H 6.780938 7.934573 8.076242 7.110938 5.798670 48 H 7.825974 8.926857 8.916383 7.805786 6.523911 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465451 6.248030 7.018904 7.073675 33 H 3.043394 3.535421 3.903457 3.882109 3.429773 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021419 4.065673 36 H 7.287441 8.326982 9.605653 10.008373 9.166592 37 H 8.326541 9.166700 10.530598 11.147775 10.474266 38 H 10.060943 10.677067 12.063195 12.864146 12.365068 39 H 8.193293 8.272406 9.574395 10.688354 10.633560 40 H 5.932027 6.200035 7.551000 8.542368 8.354841 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347712 3.694715 4.801075 5.517396 5.290662 47 H 4.007778 4.731276 5.657183 5.990696 5.435998 48 H 2.667943 3.178249 3.939113 4.281686 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961669 4.921659 0.000000 35 H 2.796336 7.125309 4.721916 3.516438 0.000000 36 H 7.805337 8.858832 8.519214 5.287651 5.201735 37 H 9.092707 8.513551 9.254360 5.685296 6.805146 38 H 11.009550 9.271958 10.903645 7.066647 8.938743 39 H 9.468693 7.461779 9.518620 5.038153 8.088733 40 H 7.144371 6.516290 7.579627 2.784560 5.628419 41 H 3.371822 5.125755 4.123368 3.185477 4.516189 42 H 3.388289 7.777642 4.644113 6.937029 6.028224 43 H 2.134511 7.867185 3.944000 6.556891 4.533771 44 H 2.798985 5.164916 2.695696 3.630443 2.580867 45 H 4.098878 4.603509 3.799223 2.525209 3.094378 46 H 4.288900 7.318328 6.175757 2.625882 3.062902 47 H 4.442382 8.544994 6.759646 3.896198 2.514975 48 H 3.112250 7.776650 5.646730 3.726850 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305006 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867463 10.173467 7.452300 5.538370 42 H 11.070581 12.230863 13.938220 11.673691 9.567564 43 H 9.655062 11.096163 13.091512 11.582443 9.261777 44 H 5.956388 7.008722 8.972738 8.261455 6.070541 45 H 4.828851 5.473623 7.276911 6.600841 4.537996 46 H 5.804520 6.861498 8.438859 6.353937 4.009620 47 H 5.388496 6.969284 8.867963 7.527703 5.133070 48 H 6.710686 8.105676 9.918603 8.071385 5.681045 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480494 6.127453 4.755514 4.377113 47 H 4.896288 6.911279 6.020665 4.916138 4.848291 48 H 3.518211 5.184325 4.622898 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993616483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000014 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3299 1950. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000003004 -0.000001298 2 9 -0.000001013 -0.000001328 -0.000000276 3 9 0.000001098 0.000003011 0.000000945 4 8 0.000000439 0.000000892 0.000000250 5 7 -0.000002099 0.000000795 0.000000884 6 7 -0.000002084 0.000001436 0.000001254 7 7 -0.000003022 0.000002214 0.000001789 8 7 0.000000618 -0.000000959 -0.000000556 9 7 0.000001238 0.000001203 0.000000111 10 6 -0.000002655 0.000002311 0.000001763 11 6 -0.000002543 0.000001224 0.000001237 12 6 -0.000001446 -0.000000314 0.000000289 13 6 -0.000000066 0.000000021 0.000000016 14 6 0.000000565 -0.000001113 -0.000000624 15 6 0.000001897 -0.000000884 -0.000000916 16 6 0.000000336 -0.000001572 -0.000000817 17 6 0.000000142 -0.000002704 -0.000001170 18 6 0.000000471 -0.000001571 -0.000000799 19 6 0.000001297 0.000000672 0.000000135 20 6 0.000000620 -0.000000969 -0.000000544 21 6 0.000000179 -0.000001491 -0.000000739 22 6 0.000000257 -0.000000894 -0.000000465 23 6 0.000000862 0.000000201 -0.000000242 24 6 0.000001387 0.000000706 -0.000000252 25 6 0.000001187 0.000000157 -0.000000287 26 6 0.000000014 0.000000433 0.000000176 27 6 0.000000514 0.000001561 0.000000501 28 6 0.000000573 0.000001918 0.000000664 29 6 0.000000105 0.000001253 0.000000485 30 6 -0.000000432 0.000000134 0.000000158 31 6 -0.000000427 -0.000000282 0.000000060 32 1 -0.000002882 0.000003008 0.000002102 33 1 -0.000002613 0.000000833 0.000001134 34 1 0.000000522 0.000000575 0.000000086 35 1 0.000000137 -0.000001792 -0.000000783 36 1 0.000000024 -0.000003395 -0.000001424 37 1 -0.000000296 -0.000002347 -0.000000899 38 1 0.000000021 -0.000001375 -0.000000561 39 1 0.000001874 0.000001554 0.000000137 40 1 0.000001549 0.000000560 -0.000000204 41 1 0.000000901 0.000002111 0.000000623 42 1 0.000000163 0.000001584 0.000000616 43 1 -0.000000812 -0.000000438 0.000000047 44 1 -0.000001892 -0.000000923 0.000000166 45 1 -0.000001518 -0.000000573 0.000000204 46 1 0.000002323 -0.000000185 -0.000000757 47 1 0.000002360 -0.000001647 -0.000001380 48 1 0.000002015 -0.000000608 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 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 0.000000200 RMS 0.000000040 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 46 DE= 8.64D-12 DEPred=-8.69D-12 R=-9.94D-01 Trust test=-9.94D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00256 0.00323 0.00381 0.00692 Eigenvalues --- 0.00796 0.01006 0.01285 0.01347 0.01643 Eigenvalues --- 0.01732 0.01813 0.01904 0.02098 0.02105 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02200 Eigenvalues --- 0.02210 0.02213 0.02224 0.02234 0.02242 Eigenvalues --- 0.02252 0.02269 0.02271 0.02288 0.02388 Eigenvalues --- 0.02490 0.02560 0.02759 0.03566 0.04416 Eigenvalues --- 0.04720 0.04896 0.05156 0.05433 0.05539 Eigenvalues --- 0.05654 0.05663 0.05959 0.06738 0.07014 Eigenvalues --- 0.07790 0.08492 0.08746 0.09459 0.12775 Eigenvalues --- 0.14749 0.15582 0.15790 0.15968 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16023 0.16052 0.16176 0.17463 0.17817 Eigenvalues --- 0.18979 0.19664 0.21417 0.21931 0.22038 Eigenvalues --- 0.22762 0.22925 0.23215 0.23596 0.24037 Eigenvalues --- 0.24630 0.24718 0.24854 0.24944 0.25020 Eigenvalues --- 0.25159 0.25272 0.25768 0.25969 0.27053 Eigenvalues --- 0.27947 0.29372 0.30094 0.30488 0.31108 Eigenvalues --- 0.33211 0.33942 0.34384 0.34561 0.34598 Eigenvalues --- 0.34698 0.34747 0.34936 0.35405 0.35487 Eigenvalues --- 0.35494 0.35515 0.35543 0.35586 0.35633 Eigenvalues --- 0.35804 0.35889 0.36135 0.36244 0.37319 Eigenvalues --- 0.39171 0.39327 0.40231 0.42339 0.42554 Eigenvalues --- 0.43091 0.43855 0.45823 0.46051 0.46571 Eigenvalues --- 0.46843 0.46980 0.47095 0.47382 0.47645 Eigenvalues --- 0.48039 0.49394 0.50243 0.50396 0.52494 Eigenvalues --- 0.53118 0.53619 0.54148 0.56158 0.60142 Eigenvalues --- 0.64777 0.68406 1.30557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.10803392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37042592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.696782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963101 7.946563 6.664040 2 9 0 -2.012790 10.802612 2.890051 3 9 0 2.349002 9.531861 -0.058547 4 8 0 1.107091 8.410657 4.440567 5 7 0 1.134639 11.169502 5.058011 6 7 0 2.181888 10.899907 5.862981 7 7 0 2.704144 12.552673 4.414222 8 7 0 -0.482824 7.355909 6.490467 9 7 0 3.712379 4.226273 12.040511 10 6 0 3.095843 11.753486 5.441920 11 6 0 1.464708 12.150910 4.199205 12 6 0 -0.086673 10.392512 5.137512 13 6 0 -0.045092 9.172609 4.181973 14 6 0 -1.330086 8.307371 4.365559 15 6 0 -1.303005 7.078763 3.446455 16 6 0 -1.462942 7.860297 5.798202 17 6 0 -2.194763 7.255495 8.035252 18 6 0 -0.875923 7.013153 7.769429 19 6 0 2.937999 4.699450 11.321363 20 6 0 0.107564 6.424892 8.696870 21 6 0 -0.142883 6.373015 10.074342 22 6 0 0.779668 5.805095 10.938675 23 6 0 1.975800 5.286743 10.428234 24 6 0 2.242407 5.340778 9.055901 25 6 0 1.310247 5.907784 8.199577 26 6 0 0.060310 9.664761 2.743496 27 6 0 1.174501 9.354243 1.964882 28 6 0 1.264615 9.844103 0.671039 29 6 0 0.284940 10.642491 0.103243 30 6 0 -0.831517 10.958357 0.871046 31 6 0 -0.921440 10.467653 2.162806 32 1 0 4.075714 11.805796 5.894767 33 1 0 0.778445 12.534917 3.456737 34 1 0 0.975859 7.977045 5.303253 35 1 0 -2.195561 8.927402 4.118240 36 1 0 -2.751313 7.050765 8.937721 37 1 0 -1.056925 6.793901 10.479195 38 1 0 0.584561 5.768053 12.004346 39 1 0 3.171443 4.937886 8.668698 40 1 0 1.505895 5.947187 7.134304 41 1 0 1.965236 8.737815 2.372447 42 1 0 0.398077 11.004571 -0.911457 43 1 0 -1.631141 11.579023 0.484319 44 1 0 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6.252059 9.557051 5.015815 5.938715 18 C 2.539577 6.281782 8.832963 4.119064 5.354380 19 C 8.188857 11.525880 12.377457 8.029361 9.183859 20 C 3.984578 7.574924 9.556915 4.801920 6.066919 21 C 4.696791 8.644763 10.902442 6.119955 7.057049 22 C 6.071796 9.876910 11.717102 7.008678 7.967753 23 C 6.755482 10.156666 11.319579 6.809232 8.009600 24 C 6.293523 9.271248 10.032433 5.658128 7.154321 25 C 4.977549 7.949402 9.077971 4.520598 6.130739 26 C 5.240599 2.369373 3.620390 2.355542 2.962332 27 C 6.417429 3.621123 2.346331 2.650267 3.586670 28 C 7.575639 4.072363 1.343759 4.035954 4.584659 29 C 7.801401 3.615453 2.349474 4.946654 5.054647 30 C 6.868285 2.344365 3.607595 4.794837 4.630447 31 C 5.548458 1.353561 4.062747 3.678909 3.619706 32 H 8.064141 6.863278 6.602595 4.738606 3.123291 33 H 6.733420 3.333618 4.882850 4.252699 2.134318 34 H 4.167502 4.768584 5.749076 0.974407 3.205798 35 H 2.834124 2.249059 6.201933 3.358337 4.123156 36 H 2.452944 7.155144 10.634938 6.079555 6.864166 37 H 4.417867 8.635888 11.407926 6.615278 7.303292 38 H 6.771313 10.731420 12.759031 8.029144 8.816451 39 H 7.120634 9.729545 9.896758 5.847973 7.484563 40 H 4.918392 7.346427 8.080707 3.672050 5.632176 41 H 6.582732 4.511761 2.586023 2.262866 3.716887 42 H 8.833860 4.506055 2.588907 5.989595 6.017000 43 H 7.290942 2.556564 4.508561 5.760934 5.360589 44 H 4.095551 2.295635 6.137427 3.359445 2.079209 45 H 3.531085 3.836344 6.740424 2.706479 2.047883 46 H 4.207374 4.672730 5.545362 2.581723 5.135354 47 H 3.481005 4.401450 6.594069 3.918220 5.940726 48 H 4.619076 3.528800 4.881746 3.306426 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478208 6.440025 0.000000 9 N 9.221803 11.336037 7.628717 0.000000 10 C 1.319547 1.359518 5.765848 10.028981 0.000000 11 C 2.201706 1.320548 5.659929 11.372685 2.088753 12 C 2.435184 3.602513 3.347892 10.005333 3.474669 13 C 3.281583 4.363150 2.970042 10.017057 4.256039 14 C 4.614918 5.856617 2.477573 10.049214 5.711664 15 C 5.708346 6.852554 3.164730 10.351259 6.721962 16 C 4.746389 6.426383 1.301641 8.885746 6.005530 17 C 6.095537 8.072871 2.308068 7.753232 7.412679 18 C 5.300151 7.400039 1.381214 6.860128 6.607797 19 C 8.295258 10.461185 6.488171 1.157900 9.184345 20 C 5.688541 7.914101 2.466488 5.385958 6.922314 21 C 6.605518 8.850463 3.731729 4.830876 7.803727 22 C 7.327073 9.581331 4.877035 3.508207 8.423915 23 C 7.238205 9.460050 5.082547 2.596101 8.242365 24 C 6.411109 8.588936 4.250775 3.508679 7.410266 25 C 5.580388 7.773443 2.869360 4.832234 6.705614 26 C 3.969618 4.256903 4.434589 11.373181 4.567136 27 C 4.312665 4.309180 5.217373 11.586854 4.640875 28 C 5.377023 4.839423 6.565851 12.915744 5.455313 29 C 6.069535 5.299611 7.224106 13.979039 6.134896 30 C 5.831248 5.253270 6.684094 13.810318 6.078592 31 C 4.848586 4.749847 5.348270 12.569652 5.342708 32 H 2.099577 2.151986 6.398173 9.764801 1.080719 33 H 3.230003 2.150677 6.133225 12.301329 3.149908 34 H 3.211063 4.971290 1.980667 8.182144 4.333021 35 H 5.108518 6.102238 3.321222 10.943799 6.143113 36 H 6.971828 8.971903 3.350852 7.706126 8.278010 37 H 6.975573 9.170223 4.068833 5.637081 8.198604 38 H 8.161111 10.398735 5.836391 3.487354 9.230243 39 H 6.663105 8.735212 4.893383 3.488284 7.541235 40 H 5.157777 7.243417 2.520720 5.648095 6.253416 41 H 4.111619 4.389530 4.986056 10.811012 4.449069 42 H 7.006137 6.006449 8.299229 14.989443 6.942926 43 H 6.628001 5.931850 7.431497 14.702439 6.852199 44 H 3.263929 3.971579 4.035174 10.905932 4.128778 45 H 2.520535 4.196358 2.732969 9.136685 3.755406 46 H 5.582470 6.869958 2.968727 9.613670 6.583308 47 H 6.623253 7.853288 3.464845 10.531689 7.699155 48 H 6.029777 6.830698 4.169702 11.309374 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755138 2.547508 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434822 2.956813 2.518860 1.506650 2.483362 17 C 7.216098 4.762543 4.810838 3.914174 4.677983 18 C 6.679940 4.355453 4.268883 3.669822 4.344514 19 C 10.412492 8.933063 8.937498 8.922828 9.255345 20 C 7.406626 5.333739 5.287489 4.936681 5.475774 21 C 8.395574 6.366460 6.524362 6.143403 6.765564 22 C 9.282193 7.446371 7.594301 7.342909 7.879919 23 C 9.283254 7.636387 7.628874 7.537181 7.918783 24 C 8.400608 6.804293 6.608385 6.600204 6.859768 25 C 7.416432 5.607175 5.351371 5.237277 5.549094 26 C 3.205052 2.506499 1.523988 2.531164 3.006686 27 C 3.591345 3.568492 2.536906 3.623830 3.675717 28 C 4.220112 4.698522 3.806953 4.769014 4.684304 29 C 4.521513 5.054151 4.348047 5.121370 5.137975 30 C 4.215623 4.367803 3.843124 4.414512 4.680414 31 C 3.560053 3.090527 2.553852 3.112223 3.643888 32 H 3.132314 4.460524 5.181542 6.618166 7.567673 33 H 1.081516 2.857155 3.536849 4.810821 5.839705 34 H 4.345003 2.644036 1.931057 2.511128 3.073731 35 H 4.878025 2.762765 2.165341 1.093001 2.159957 36 H 8.138787 5.719194 5.868815 4.950113 5.679119 37 H 8.631017 6.513446 6.807133 6.304107 7.042808 38 H 10.121055 8.305997 8.554354 8.274362 8.861059 39 H 8.655463 7.268944 6.957707 7.080551 7.202490 40 H 6.863139 5.126828 4.639522 4.612939 4.771856 41 H 3.903433 3.820201 2.739498 3.875167 3.819338 42 H 5.345153 6.099149 5.430978 6.173195 6.107130 43 H 4.869468 5.044343 4.688180 5.085112 5.397616 44 H 2.736871 1.091228 2.188882 2.811071 4.234809 45 H 3.312194 1.091452 2.178620 2.765189 4.188676 46 H 6.000143 4.197923 2.769661 2.164779 1.091978 47 H 6.785767 4.710590 3.502179 2.169733 1.092029 48 H 5.787989 4.239837 2.811933 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024380 2.501950 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455090 2.421107 25 C 4.155657 3.758780 2.487209 3.722257 1.400410 26 C 3.861038 6.236392 5.759128 10.320620 6.778026 27 C 4.886954 7.253004 6.586175 10.598149 7.418835 28 C 6.137007 8.538139 7.936203 11.945588 8.800212 29 C 6.574820 8.974265 8.560964 12.969374 9.574446 30 C 5.854361 8.178965 7.946968 12.751169 9.092728 31 C 4.506400 6.813584 6.585580 11.491153 7.752210 32 H 6.800956 8.037773 7.141602 9.013461 7.249284 33 H 5.688440 7.594410 7.199036 11.309755 8.077220 34 H 2.491256 4.247034 3.231131 7.128132 3.831416 35 H 2.120782 4.258903 4.328622 9.803774 5.703577 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735070 2.724641 4.588616 2.160761 38 H 6.861922 5.068612 4.649496 2.673397 3.405637 39 H 6.185286 5.879519 4.636442 2.673570 3.405780 40 H 3.776129 4.027189 2.685652 4.597742 2.150615 41 H 4.925266 7.181241 6.338301 9.865990 6.985620 42 H 7.639986 10.041015 9.639101 13.994558 10.647901 43 H 6.488033 8.719355 8.630779 13.625237 9.850592 44 H 3.343487 5.070202 4.941654 9.816862 6.063096 45 H 2.571170 3.922958 3.505250 8.052870 4.428939 46 H 2.756831 4.791384 4.174442 8.554472 5.069053 47 H 2.695192 4.494816 4.396058 9.427214 5.581483 48 H 3.437664 5.711782 5.399364 10.229795 6.521288 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038544 9.087104 9.049383 7.956434 6.741368 27 C 8.739941 9.658225 9.424169 8.217717 7.125162 28 C 10.121839 11.044144 10.792505 9.567755 8.495621 29 C 10.855150 11.876521 11.753657 10.587253 9.435005 30 C 10.305351 11.424062 11.462464 10.392212 9.154388 31 C 8.942294 10.082118 10.176106 9.154755 7.887677 32 H 8.048634 8.503725 8.213403 7.426320 6.909884 33 H 9.089037 10.063295 10.127756 9.233064 8.166777 34 H 5.156335 6.042669 5.873928 4.757775 3.575241 35 H 6.798054 8.069642 8.394681 7.545855 6.169772 36 H 2.924921 4.245390 5.261084 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328003 9.131631 8.763887 7.502350 6.511032 42 H 11.934477 12.946266 12.797318 11.611561 10.479515 43 H 11.012992 12.183752 12.307894 11.286811 10.016982 44 H 7.009455 8.170206 8.489796 7.733006 6.498219 45 H 5.364066 6.455515 6.741337 6.028977 4.846433 46 H 6.425878 7.411559 7.280891 6.125728 4.894300 47 H 6.780930 7.934555 8.076205 7.110887 5.798625 48 H 7.825961 8.926837 8.916351 7.805747 6.523876 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248028 7.018902 7.073673 33 H 3.043391 3.535418 3.903454 3.882105 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021997 4.969542 5.021416 4.065669 36 H 7.287429 8.326975 9.605647 10.008363 9.166578 37 H 8.326529 9.166687 10.530584 11.147763 10.474256 38 H 10.060940 10.677060 12.063188 12.864142 12.365068 39 H 8.193322 8.272432 9.574420 10.688379 10.633586 40 H 5.932054 6.200063 7.551024 8.542390 8.354863 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347720 3.694726 4.801087 5.517407 5.290671 47 H 4.007779 4.731278 5.657185 5.990697 5.435998 48 H 2.667944 3.178248 3.939114 4.281689 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961686 4.921666 0.000000 35 H 2.796333 7.125313 4.721913 3.516438 0.000000 36 H 7.805321 8.858791 8.519173 5.287643 5.201733 37 H 9.092697 8.513522 9.254338 5.685281 6.805150 38 H 11.009550 9.271970 10.903654 7.066641 8.938748 39 H 9.468720 7.461942 9.518712 5.038184 8.088735 40 H 7.144394 6.516419 7.579701 2.784602 5.628419 41 H 3.371822 5.125755 4.123365 3.185476 4.516189 42 H 3.388289 7.777639 4.644110 6.937029 6.028220 43 H 2.134511 7.867184 3.943997 6.556891 4.533767 44 H 2.798988 5.164915 2.695695 3.630448 2.580870 45 H 4.098879 4.603507 3.799223 2.525215 3.094385 46 H 4.288908 7.318334 6.175761 2.625867 3.062902 47 H 4.442382 8.544998 6.759643 3.896189 2.514972 48 H 3.112255 7.776649 5.646729 3.726835 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305010 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294099 4.960020 4.302056 0.000000 40 H 4.753317 4.298054 4.959663 2.479335 0.000000 41 H 8.258014 8.867448 10.173457 7.452327 5.538401 42 H 11.070572 12.230852 13.938216 11.673714 9.567584 43 H 9.655046 11.096156 13.091514 11.582469 9.261797 44 H 5.956345 7.008704 8.972745 8.261518 6.070594 45 H 4.828810 5.473603 7.276918 6.600913 4.538065 46 H 5.804536 6.861488 8.438833 6.353877 4.009562 47 H 5.388528 6.969293 8.867952 7.527639 5.133008 48 H 6.710703 8.105674 9.918587 8.071337 5.681001 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965341 4.505844 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523210 6.480505 6.127462 4.755515 4.377110 47 H 4.896292 6.911280 6.020664 4.916137 4.848292 48 H 3.518208 5.184329 4.622904 4.442629 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722532 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988911001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000034 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3098 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1360 255. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000014 -0.000003092 -0.000001279 2 9 -0.000000982 -0.000001293 -0.000000260 3 9 0.000001101 0.000002991 0.000000934 4 8 0.000000547 0.000000903 0.000000253 5 7 -0.000002258 0.000000746 0.000001018 6 7 -0.000002070 0.000001456 0.000001221 7 7 -0.000002832 0.000002085 0.000001859 8 7 0.000000583 -0.000000832 -0.000000587 9 7 0.000001231 0.000001269 0.000000099 10 6 -0.000002620 0.000002430 0.000001642 11 6 -0.000002722 0.000001144 0.000001342 12 6 -0.000001208 -0.000000253 0.000000192 13 6 -0.000000322 -0.000000143 0.000000105 14 6 0.000000773 -0.000000872 -0.000000602 15 6 0.000001752 -0.000000874 -0.000000883 16 6 0.000000543 -0.000001731 -0.000000679 17 6 0.000000091 -0.000002823 -0.000001167 18 6 0.000000461 -0.000001474 -0.000000862 19 6 0.000001173 0.000000707 0.000000021 20 6 0.000000555 -0.000000974 -0.000000534 21 6 0.000000175 -0.000001512 -0.000000672 22 6 0.000000290 -0.000000960 -0.000000539 23 6 0.000000982 0.000000154 -0.000000174 24 6 0.000001328 0.000000789 -0.000000162 25 6 0.000001300 0.000000086 -0.000000316 26 6 0.000000026 0.000000428 0.000000089 27 6 0.000000587 0.000001461 0.000000533 28 6 0.000000480 0.000001986 0.000000594 29 6 0.000000199 0.000001257 0.000000448 30 6 -0.000000399 0.000000115 0.000000274 31 6 -0.000000537 -0.000000195 -0.000000099 32 1 -0.000002869 0.000002979 0.000002101 33 1 -0.000002636 0.000000945 0.000001082 34 1 0.000000470 0.000000533 0.000000077 35 1 0.000000143 -0.000001745 -0.000000787 36 1 0.000000005 -0.000003400 -0.000001417 37 1 -0.000000329 -0.000002371 -0.000000893 38 1 -0.000000008 -0.000001379 -0.000000555 39 1 0.000001889 0.000001603 0.000000128 40 1 0.000001581 0.000000595 -0.000000220 41 1 0.000000876 0.000002099 0.000000621 42 1 0.000000163 0.000001584 0.000000636 43 1 -0.000000812 -0.000000429 0.000000072 44 1 -0.000001971 -0.000000924 0.000000148 45 1 -0.000001537 -0.000000609 0.000000200 46 1 0.000002386 -0.000000179 -0.000000735 47 1 0.000002385 -0.000001654 -0.000001383 48 1 0.000002024 -0.000000627 -0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000059 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 47 DE= 2.36D-11 DEPred=-1.70D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00213 0.00286 0.00348 0.00695 Eigenvalues --- 0.00803 0.00991 0.01287 0.01415 0.01649 Eigenvalues --- 0.01743 0.01818 0.01903 0.02094 0.02102 Eigenvalues --- 0.02151 0.02159 0.02194 0.02196 0.02203 Eigenvalues --- 0.02207 0.02213 0.02227 0.02234 0.02243 Eigenvalues --- 0.02256 0.02269 0.02274 0.02288 0.02388 Eigenvalues --- 0.02490 0.02571 0.02767 0.03584 0.04405 Eigenvalues --- 0.04727 0.04849 0.05153 0.05429 0.05553 Eigenvalues --- 0.05661 0.05710 0.05976 0.06719 0.07030 Eigenvalues --- 0.07808 0.08472 0.08750 0.09462 0.12749 Eigenvalues --- 0.14615 0.15532 0.15858 0.15970 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16055 0.16200 0.17373 0.17792 Eigenvalues --- 0.18964 0.19760 0.21328 0.21855 0.22027 Eigenvalues --- 0.22645 0.22932 0.23230 0.23614 0.24046 Eigenvalues --- 0.24645 0.24691 0.24846 0.24939 0.25013 Eigenvalues --- 0.25155 0.25281 0.25816 0.25958 0.26823 Eigenvalues --- 0.28158 0.29370 0.30075 0.30504 0.31200 Eigenvalues --- 0.33225 0.33975 0.34379 0.34563 0.34604 Eigenvalues --- 0.34701 0.34745 0.34973 0.35414 0.35490 Eigenvalues --- 0.35504 0.35516 0.35543 0.35588 0.35635 Eigenvalues --- 0.35813 0.35897 0.36156 0.36242 0.37421 Eigenvalues --- 0.39054 0.39351 0.40196 0.42326 0.42553 Eigenvalues --- 0.43057 0.43854 0.45824 0.46063 0.46571 Eigenvalues --- 0.46934 0.46988 0.47213 0.47379 0.47663 Eigenvalues --- 0.48042 0.49470 0.50309 0.50598 0.52418 Eigenvalues --- 0.53016 0.53615 0.54159 0.56102 0.60100 Eigenvalues --- 0.64827 0.68391 1.30601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.19277643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40741 0.59259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 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0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 -0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 -0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.431413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.946525 6.664028 2 9 0 -2.012786 10.802625 2.890058 3 9 0 2.348993 9.531853 -0.058551 4 8 0 1.107085 8.410648 4.440562 5 7 0 1.134650 11.169490 5.058016 6 7 0 2.181897 10.899884 5.862984 7 7 0 2.704167 12.552647 4.414226 8 7 0 -0.482827 7.355916 6.490468 9 7 0 3.712394 4.226318 12.040519 10 6 0 3.095860 11.753456 5.441922 11 6 0 1.464726 12.150896 4.199210 12 6 0 -0.086667 10.392508 5.137514 13 6 0 -0.045095 9.172606 4.181973 14 6 0 -1.330093 8.307377 4.365559 15 6 0 -1.303024 7.078774 3.446448 16 6 0 -1.462948 7.860293 5.798200 17 6 0 -2.194775 7.255459 8.035239 18 6 0 -0.875929 7.013143 7.769424 19 6 0 2.938011 4.699485 11.321369 20 6 0 0.107563 6.424893 8.696868 21 6 0 -0.142893 6.373002 10.074338 22 6 0 0.779661 5.805094 10.938674 23 6 0 1.975807 5.286767 10.428237 24 6 0 2.242423 5.340816 9.055907 25 6 0 1.310259 5.907811 8.199580 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174494 9.354238 1.964880 28 6 0 1.264609 9.844101 0.671038 29 6 0 0.284939 10.642497 0.103246 30 6 0 -0.831515 10.958368 0.871051 31 6 0 -0.921439 10.467661 2.162810 32 1 0 4.075732 11.805755 5.894768 33 1 0 0.778466 12.534911 3.456744 34 1 0 0.975853 7.977038 5.303250 35 1 0 -2.195564 8.927414 4.118247 36 1 0 -2.751328 7.050712 8.937703 37 1 0 -1.056946 6.793870 10.479188 38 1 0 0.584547 5.768041 12.004343 39 1 0 3.171470 4.937944 8.668708 40 1 0 1.505914 5.947225 7.134309 41 1 0 1.965226 8.737804 2.372441 42 1 0 0.398076 11.004579 -0.911454 43 1 0 -1.631136 11.579040 0.484328 44 1 0 -0.934607 11.038099 4.903020 45 1 0 -0.171762 10.052261 6.171080 46 1 0 -0.414822 6.478783 3.655076 47 1 0 -2.190646 6.464205 3.610636 48 1 0 -1.282572 7.385415 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827348 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455132 3.839399 5.507790 2.827229 0.000000 6 N 5.986248 5.142287 6.079804 3.061830 1.348105 7 N 7.641731 5.256929 5.408982 4.439316 2.188829 8 N 2.555538 5.213783 7.459461 2.800427 4.383092 9 N 9.343929 12.639479 13.281381 9.058454 10.178789 10 C 7.259301 5.789158 5.979008 4.016505 2.082005 11 C 6.584667 3.952822 5.076401 3.765052 1.345234 12 C 4.072718 2.988175 5.802781 2.416310 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723132 3.831502 5.624931 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958233 4.271555 17 C 1.717015 6.252072 9.557052 5.015819 5.938735 18 C 2.539577 6.281786 8.832962 4.119063 5.354379 19 C 8.188857 11.525871 12.377452 8.029354 9.183826 20 C 3.984578 7.574923 9.556912 4.801916 6.066906 21 C 4.696791 8.644764 10.902444 6.119957 7.057046 22 C 6.071796 9.876907 11.717103 7.008679 7.967741 23 C 6.755482 10.156658 11.319574 6.809226 8.009572 24 C 6.293523 9.271238 10.032423 5.658115 7.154281 25 C 4.977550 7.949394 9.077962 4.520585 6.130704 26 C 5.240609 2.369373 3.620390 2.355542 2.962334 27 C 6.417435 3.621123 2.346331 2.650266 3.586673 28 C 7.575644 4.072362 1.343759 4.035953 4.584662 29 C 7.801409 3.615453 2.349474 4.946654 5.054650 30 C 6.868297 2.344365 3.607595 4.794837 4.630449 31 C 5.548471 1.353561 4.062746 3.678909 3.619708 32 H 8.064167 6.863279 6.602596 4.738601 3.123292 33 H 6.733453 3.333621 4.882850 4.252698 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205793 35 H 2.834127 2.249060 6.201935 3.358337 4.123154 36 H 2.452944 7.155160 10.634939 6.079561 6.864192 37 H 4.417866 8.635892 11.407932 6.615285 7.303304 38 H 6.771312 10.731419 12.759035 8.029147 8.816446 39 H 7.120634 9.729532 9.896743 5.847955 7.484511 40 H 4.918393 7.346416 8.080692 3.672028 5.632130 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833868 4.506055 2.588907 5.989595 6.017002 43 H 7.290956 2.556563 4.508561 5.760934 5.360591 44 H 4.095586 2.295633 6.137426 3.359446 2.079209 45 H 3.531116 3.836342 6.740426 2.706481 2.047883 46 H 4.207358 4.672725 5.545353 2.581723 5.135353 47 H 3.480974 4.401450 6.594068 3.918220 5.940726 48 H 4.619060 3.528794 4.881747 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478192 6.440009 0.000000 9 N 9.221759 11.335988 7.628717 0.000000 10 C 1.319548 1.359518 5.765831 10.028928 0.000000 11 C 2.201706 1.320549 5.659916 11.372646 2.088753 12 C 2.435184 3.602513 3.347882 10.005310 3.474669 13 C 3.281582 4.363148 2.970037 10.017047 4.256038 14 C 4.614916 5.856615 2.477574 10.049215 5.711662 15 C 5.708345 6.852551 3.164741 10.351279 6.721960 16 C 4.746390 6.426385 1.301641 8.885746 6.005530 17 C 6.095555 8.072891 2.308068 7.753232 7.412698 18 C 5.300148 7.400036 1.381214 6.860128 6.607794 19 C 8.295217 10.461140 6.488171 1.157900 9.184297 20 C 5.688524 7.914085 2.466488 5.385958 6.922295 21 C 6.605514 8.850459 3.731729 4.830876 7.803722 22 C 7.327058 9.581316 4.877034 3.508207 8.423899 23 C 7.238169 9.460013 5.082547 2.596101 8.242325 24 C 6.411058 8.588883 4.250775 3.508679 7.410209 25 C 5.580344 7.773399 2.869360 4.832234 6.705566 26 C 3.969619 4.256902 4.434586 11.373172 4.567136 27 C 4.312668 4.309178 5.217370 11.586846 4.640875 28 C 5.377026 4.839422 6.565848 12.915737 5.455314 29 C 6.069537 5.299612 7.224104 13.979031 6.134898 30 C 5.831250 5.253272 6.684092 13.810309 6.078594 31 C 4.848588 4.749848 5.348267 12.569642 5.342709 32 H 2.099577 2.151986 6.398155 9.764740 1.080719 33 H 3.230004 2.150677 6.133215 12.301294 3.149908 34 H 3.211055 4.971280 1.980663 8.182137 4.333012 35 H 5.108514 6.102236 3.321221 10.943796 6.143110 36 H 6.971854 8.971932 3.350852 7.706125 8.278037 37 H 6.975586 9.170237 4.068832 5.637081 8.198618 38 H 8.161105 10.398728 5.836390 3.487355 9.230236 39 H 6.663038 8.735141 4.893383 3.488283 7.541158 40 H 5.157718 7.243360 2.520721 5.648095 6.253353 41 H 4.111621 4.389527 4.986052 10.811005 4.449068 42 H 7.006140 6.006450 8.299227 14.989434 6.942928 43 H 6.628003 5.931852 7.431494 14.702428 6.852201 44 H 3.263929 3.971580 4.035166 10.905910 4.128779 45 H 2.520535 4.196359 2.732956 9.136662 3.755408 46 H 5.582468 6.869951 2.968743 9.613697 6.583304 47 H 6.623252 7.853285 3.464856 10.531712 7.699152 48 H 6.029780 6.830697 4.169712 11.309396 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483361 17 C 7.216119 4.762563 4.810846 3.914174 4.677974 18 C 6.679940 4.355455 4.268884 3.669823 4.344518 19 C 10.412456 8.933042 8.937489 8.922829 9.255364 20 C 7.406613 5.333731 5.287486 4.936682 5.475784 21 C 8.395572 6.366460 6.524363 6.143403 6.765570 22 C 9.282181 7.446365 7.594299 7.342909 7.879929 23 C 9.283224 7.636369 7.628867 7.537183 7.918800 24 C 8.400566 6.804267 6.608373 6.600206 6.859790 25 C 7.416396 5.607152 5.351359 5.237279 5.549113 26 C 3.205052 2.506499 1.523988 2.531164 3.006683 27 C 3.591345 3.568493 2.536906 3.623829 3.675715 28 C 4.220113 4.698522 3.806954 4.769014 4.684301 29 C 4.521514 5.054151 4.348047 5.121370 5.137972 30 C 4.215625 4.367803 3.843125 4.414513 4.680411 31 C 3.560055 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536849 4.810822 5.839704 34 H 4.344996 2.644033 1.931057 2.511130 3.073739 35 H 4.878024 2.762762 2.165341 1.093001 2.159957 36 H 8.138815 5.719218 5.868825 4.950113 5.679107 37 H 8.631030 6.513456 6.807139 6.304107 7.042808 38 H 10.121050 8.305995 8.554355 8.274363 8.861067 39 H 8.655406 7.268910 6.957690 7.080553 7.202516 40 H 6.863092 5.126797 4.639505 4.612941 4.771881 41 H 3.903432 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099150 5.430978 6.173195 6.107127 43 H 4.869470 5.044343 4.688180 5.085112 5.397612 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188675 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487209 3.722257 1.400410 26 C 3.861040 6.236399 5.759129 10.320613 6.778024 27 C 4.886954 7.253007 6.586175 10.598142 7.418832 28 C 6.137007 8.538142 7.936203 11.945581 8.800209 29 C 6.574821 8.974270 8.560964 12.969367 9.574444 30 C 5.854364 8.178973 7.946969 12.751160 9.092726 31 C 4.506403 6.813593 6.585582 11.491145 7.752208 32 H 6.800955 8.037791 7.141597 9.013406 7.249263 33 H 5.688445 7.594432 7.199038 11.309724 8.077210 34 H 2.491256 4.247038 3.231131 7.128126 3.831413 35 H 2.120782 4.258904 4.328622 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735069 2.724641 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185286 5.879519 4.636442 2.673570 3.405780 40 H 3.776131 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181242 6.338299 9.865984 6.985616 42 H 7.639987 10.041021 9.639102 13.994550 10.647899 43 H 6.488036 8.719364 8.630781 13.625228 9.850590 44 H 3.343493 5.070226 4.941658 9.816842 6.063090 45 H 2.571173 3.922981 3.505252 8.052849 4.428930 46 H 2.756832 4.791377 4.174449 8.554498 5.069069 47 H 2.695189 4.494798 4.396059 9.427235 5.581493 48 H 3.437663 5.711774 5.399368 10.229816 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038545 9.087103 9.049377 7.956423 6.741358 27 C 8.739943 9.658225 9.424163 8.217706 7.125151 28 C 10.121840 11.044144 10.792499 9.567744 8.495612 29 C 10.855151 11.876520 11.753652 10.587243 9.434997 30 C 10.305352 11.424061 11.462457 10.392202 9.154379 31 C 8.942295 10.082116 10.176099 9.154745 7.887668 32 H 8.048628 8.503706 8.213357 7.426255 6.909830 33 H 9.089036 10.063286 10.127731 9.233028 8.166747 34 H 5.156337 6.042669 5.873923 4.757763 3.575229 35 H 6.798051 8.069639 8.394679 7.545853 6.169772 36 H 2.924921 4.245390 5.261084 5.279703 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131632 8.763881 7.502338 6.511021 42 H 11.934479 12.946265 12.797312 11.611551 10.479507 43 H 11.012992 12.183750 12.307887 11.286801 10.016974 44 H 7.009456 8.170201 8.489779 7.732983 6.498199 45 H 5.364066 6.455509 6.741318 6.028949 4.846408 46 H 6.425890 7.411576 7.280915 6.125757 4.894327 47 H 6.780933 7.934563 8.076223 7.110913 5.798648 48 H 7.825968 8.926848 8.916369 7.805769 6.523896 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248028 7.018904 7.073675 33 H 3.043392 3.535418 3.903454 3.882107 3.429772 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021998 4.969544 5.021418 4.065672 36 H 7.287437 8.326979 9.605651 10.008370 9.166588 37 H 8.326535 9.166692 10.530590 11.147769 10.474261 38 H 10.060941 10.677063 12.063190 12.864144 12.365068 39 H 8.193306 8.272417 9.574405 10.688364 10.633572 40 H 5.932039 6.200047 7.551010 8.542377 8.354851 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694717 4.801077 5.517398 5.290663 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667943 3.178250 3.939114 4.281686 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961675 4.921661 0.000000 35 H 2.796335 7.125309 4.721914 3.516438 0.000000 36 H 7.805333 8.858818 8.519202 5.287647 5.201735 37 H 9.092703 8.513535 9.254350 5.685287 6.805147 38 H 11.009550 9.271962 10.903650 7.066643 8.938745 39 H 9.468706 7.461854 9.518663 5.038168 8.088734 40 H 7.144382 6.516349 7.579662 2.784580 5.628419 41 H 3.371822 5.125753 4.123365 3.185476 4.516189 42 H 3.388289 7.777641 4.644112 6.937029 6.028223 43 H 2.134511 7.867186 3.944000 6.556891 4.533770 44 H 2.798986 5.164916 2.695696 3.630446 2.580867 45 H 4.098878 4.603509 3.799224 2.525213 3.094379 46 H 4.288901 7.318329 6.175756 2.625876 3.062902 47 H 4.442381 8.544994 6.759644 3.896194 2.514974 48 H 3.112251 7.776650 5.646728 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305010 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294099 4.960020 4.302056 0.000000 40 H 4.753318 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867454 10.173460 7.452311 5.538383 42 H 11.070579 12.230857 13.938218 11.673700 9.567572 43 H 9.655058 11.096160 13.091513 11.582455 9.261786 44 H 5.956375 7.008716 8.972744 8.261487 6.070568 45 H 4.828837 5.473615 7.276916 6.600878 4.538032 46 H 5.804526 6.861495 8.438848 6.353911 4.009594 47 H 5.388506 6.969287 8.867957 7.527672 5.133040 48 H 6.710692 8.105675 9.918596 8.071364 5.681026 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523203 6.480496 6.127454 4.755514 4.377112 47 H 4.896290 6.911279 6.020664 4.916137 4.848291 48 H 3.518212 5.184326 4.622898 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990673643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000022 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000143 -0.000002980 -0.000001276 2 9 -0.000001002 -0.000001339 -0.000000279 3 9 0.000001103 0.000003015 0.000000943 4 8 0.000000449 0.000000909 0.000000246 5 7 -0.000002031 0.000000788 0.000000858 6 7 -0.000002063 0.000001397 0.000001254 7 7 -0.000003056 0.000002236 0.000001816 8 7 0.000000613 -0.000001029 -0.000000658 9 7 0.000001295 0.000001172 0.000000171 10 6 -0.000002689 0.000002305 0.000001764 11 6 -0.000002527 0.000001275 0.000001223 12 6 -0.000001508 -0.000000310 0.000000295 13 6 -0.000000071 -0.000000015 -0.000000003 14 6 0.000000544 -0.000001146 -0.000000607 15 6 0.000001906 -0.000000877 -0.000000932 16 6 0.000000352 -0.000001526 -0.000000838 17 6 0.000000138 -0.000002671 -0.000001201 18 6 0.000000400 -0.000001568 -0.000000679 19 6 0.000000911 0.000000903 -0.000000223 20 6 0.000000626 -0.000000965 -0.000000601 21 6 0.000000202 -0.000001500 -0.000000617 22 6 0.000000516 -0.000001007 -0.000000548 23 6 0.000001010 0.000000122 -0.000000141 24 6 0.000001362 0.000000662 0.000000079 25 6 0.000001263 0.000000106 -0.000000287 26 6 -0.000000006 0.000000433 0.000000172 27 6 0.000000522 0.000001560 0.000000498 28 6 0.000000579 0.000001912 0.000000676 29 6 0.000000110 0.000001257 0.000000480 30 6 -0.000000433 0.000000136 0.000000169 31 6 -0.000000437 -0.000000268 0.000000064 32 1 -0.000002881 0.000003009 0.000002105 33 1 -0.000002617 0.000000827 0.000001138 34 1 0.000000511 0.000000567 0.000000089 35 1 0.000000139 -0.000001783 -0.000000777 36 1 0.000000024 -0.000003371 -0.000001418 37 1 -0.000000318 -0.000002324 -0.000000901 38 1 0.000000001 -0.000001338 -0.000000607 39 1 0.000001815 0.000001567 0.000000111 40 1 0.000001544 0.000000557 -0.000000238 41 1 0.000000902 0.000002109 0.000000617 42 1 0.000000159 0.000001588 0.000000616 43 1 -0.000000808 -0.000000441 0.000000042 44 1 -0.000001888 -0.000000922 0.000000176 45 1 -0.000001500 -0.000000586 0.000000200 46 1 0.000002323 -0.000000186 -0.000000754 47 1 0.000002359 -0.000001649 -0.000001381 48 1 0.000002013 -0.000000610 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003371 RMS 0.000001283 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 0.000000071 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 48 DE= 1.18D-11 DEPred=-2.43D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00259 0.00338 0.00458 0.00697 Eigenvalues --- 0.00794 0.01034 0.01276 0.01345 0.01643 Eigenvalues --- 0.01726 0.01814 0.01905 0.02099 0.02110 Eigenvalues --- 0.02152 0.02160 0.02192 0.02196 0.02201 Eigenvalues --- 0.02212 0.02213 0.02225 0.02234 0.02242 Eigenvalues --- 0.02253 0.02268 0.02272 0.02292 0.02389 Eigenvalues --- 0.02491 0.02557 0.02767 0.03564 0.04416 Eigenvalues --- 0.04724 0.04918 0.05145 0.05443 0.05543 Eigenvalues --- 0.05643 0.05662 0.05962 0.06742 0.07011 Eigenvalues --- 0.07835 0.08499 0.08737 0.09444 0.12765 Eigenvalues --- 0.14790 0.15564 0.15799 0.15970 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16023 0.16041 0.16190 0.17551 0.17826 Eigenvalues --- 0.19076 0.19572 0.21396 0.21970 0.22032 Eigenvalues --- 0.22912 0.22949 0.23314 0.23594 0.24065 Eigenvalues --- 0.24634 0.24729 0.24857 0.24936 0.25033 Eigenvalues --- 0.25173 0.25250 0.25786 0.25977 0.27000 Eigenvalues --- 0.28056 0.29379 0.30073 0.30480 0.31120 Eigenvalues --- 0.33216 0.33927 0.34354 0.34559 0.34590 Eigenvalues --- 0.34688 0.34741 0.34938 0.35406 0.35487 Eigenvalues --- 0.35494 0.35512 0.35544 0.35585 0.35637 Eigenvalues --- 0.35804 0.35905 0.36139 0.36242 0.37288 Eigenvalues --- 0.39128 0.39287 0.40128 0.42286 0.42556 Eigenvalues --- 0.43098 0.43853 0.45827 0.46103 0.46559 Eigenvalues --- 0.46899 0.46979 0.47033 0.47365 0.47652 Eigenvalues --- 0.48038 0.49376 0.50179 0.50364 0.52543 Eigenvalues --- 0.53103 0.53620 0.54150 0.56155 0.60118 Eigenvalues --- 0.64787 0.68360 1.30532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.09442968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50877 0.49123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 -0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 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D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.866947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963108 7.946542 6.664033 2 9 0 -2.012787 10.802619 2.890055 3 9 0 2.348999 9.531860 -0.058549 4 8 0 1.107089 8.410651 4.440564 5 7 0 1.134644 11.169495 5.058015 6 7 0 2.181893 10.899894 5.862982 7 7 0 2.704152 12.552662 4.414227 8 7 0 -0.482825 7.355910 6.490466 9 7 0 3.712387 4.226299 12.040516 10 6 0 3.095851 11.753471 5.441921 11 6 0 1.464714 12.150904 4.199211 12 6 0 -0.086670 10.392507 5.137514 13 6 0 -0.045093 9.172606 4.181973 14 6 0 -1.330089 8.307373 4.365558 15 6 0 -1.303014 7.078767 3.446450 16 6 0 -1.462945 7.860292 5.798200 17 6 0 -2.194769 7.255476 8.035245 18 6 0 -0.875926 7.013147 7.769425 19 6 0 2.938005 4.699470 11.321366 20 6 0 0.107563 6.424892 8.696868 21 6 0 -0.142885 6.373016 10.074341 22 6 0 0.779668 5.805102 10.938675 23 6 0 1.975804 5.286757 10.428236 24 6 0 2.242412 5.340791 9.055904 25 6 0 1.310250 5.907790 8.199577 26 6 0 0.060309 9.664761 2.743496 27 6 0 1.174498 9.354241 1.964881 28 6 0 1.264613 9.844104 0.671039 29 6 0 0.284941 10.642497 0.103246 30 6 0 -0.831515 10.958365 0.871050 31 6 0 -0.921439 10.467658 2.162809 32 1 0 4.075723 11.805775 5.894766 33 1 0 0.778450 12.534917 3.456746 34 1 0 0.975856 7.977038 5.303249 35 1 0 -2.195562 8.927407 4.118243 36 1 0 -2.751320 7.050738 8.937712 37 1 0 -1.056930 6.793899 10.479192 38 1 0 0.584560 5.768061 12.004346 39 1 0 3.171451 4.937903 8.668702 40 1 0 1.505899 5.947193 7.134305 41 1 0 1.965231 8.737809 2.372444 42 1 0 0.398078 11.004579 -0.911454 43 1 0 -1.631137 11.579034 0.484325 44 1 0 -0.934613 11.038095 4.903020 45 1 0 -0.171762 10.052261 6.171080 46 1 0 -0.414811 6.478778 3.655082 47 1 0 -2.190636 6.464197 3.610636 48 1 0 -1.282559 7.385406 2.398277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827338 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661085 4.226016 4.800152 0.000000 5 N 5.455116 3.839397 5.507788 2.827230 0.000000 6 N 5.986235 5.142285 6.079799 3.061831 1.348105 7 N 7.641715 5.256925 5.408983 4.439321 2.188829 8 N 2.555538 5.213784 7.459462 2.800429 4.383099 9 N 9.343929 12.639483 13.281384 9.058457 10.178804 10 C 7.259287 5.789155 5.979005 4.016508 2.082005 11 C 6.584650 3.952819 5.076403 3.765056 1.345234 12 C 4.072702 2.988175 5.802780 2.416310 1.449703 13 C 4.022271 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723142 3.831504 5.624933 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958233 4.271553 17 C 1.717015 6.252065 9.557052 5.015817 5.938723 18 C 2.539577 6.281783 8.832963 4.119063 5.354378 19 C 8.188857 11.525874 12.377455 8.029356 9.183840 20 C 3.984578 7.574923 9.556914 4.801918 6.066911 21 C 4.696791 8.644760 10.902441 6.119954 7.057040 22 C 6.071796 9.876905 11.717101 7.008676 7.967740 23 C 6.755482 10.156661 11.319577 6.809229 8.009584 24 C 6.293522 9.271244 10.032430 5.658124 7.154304 25 C 4.977549 7.949399 9.077969 4.520594 6.130725 26 C 5.240604 2.369373 3.620390 2.355542 2.962333 27 C 6.417432 3.621123 2.346331 2.650266 3.586672 28 C 7.575641 4.072362 1.343759 4.035953 4.584660 29 C 7.801405 3.615453 2.349474 4.946655 5.054647 30 C 6.868291 2.344365 3.607595 4.794837 4.630447 31 C 5.548464 1.353561 4.062747 3.678909 3.619706 32 H 8.064155 6.863276 6.602592 4.738604 3.123291 33 H 6.733434 3.333617 4.882855 4.252702 2.134318 34 H 4.167505 4.768585 5.749076 0.974407 3.205797 35 H 2.834126 2.249060 6.201934 3.358337 4.123155 36 H 2.452944 7.155151 10.634939 6.079558 6.864177 37 H 4.417866 8.635884 11.407925 6.615277 7.303287 38 H 6.771312 10.731415 12.759030 8.029142 8.816439 39 H 7.120634 9.729541 9.896755 5.847967 7.484543 40 H 4.918392 7.346425 8.080705 3.672045 5.632162 41 H 6.582733 4.511761 2.586023 2.262866 3.716889 42 H 8.833864 4.506055 2.588907 5.989595 6.017000 43 H 7.290949 2.556563 4.508561 5.760934 5.360588 44 H 4.095566 2.295634 6.137427 3.359446 2.079209 45 H 3.531100 3.836343 6.740425 2.706479 2.047883 46 H 4.207367 4.672728 5.545359 2.581722 5.135354 47 H 3.480991 4.401451 6.594070 3.918220 5.940726 48 H 4.619069 3.528799 4.881748 3.306429 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478201 6.440018 0.000000 9 N 9.221779 11.336011 7.628717 0.000000 10 C 1.319548 1.359518 5.765840 10.028953 0.000000 11 C 2.201706 1.320549 5.659923 11.372663 2.088753 12 C 2.435184 3.602513 3.347886 10.005318 3.474669 13 C 3.281582 4.363149 2.970040 10.017051 4.256039 14 C 4.614917 5.856616 2.477573 10.049214 5.711663 15 C 5.708345 6.852554 3.164735 10.351270 6.721962 16 C 4.746390 6.426384 1.301641 8.885746 6.005531 17 C 6.095546 8.072879 2.308068 7.753232 7.412688 18 C 5.300149 7.400037 1.381214 6.860127 6.607795 19 C 8.295235 10.461162 6.488170 1.157900 9.184320 20 C 5.688532 7.914092 2.466488 5.385958 6.922304 21 C 6.605510 8.850454 3.731729 4.830875 7.803719 22 C 7.327060 9.581317 4.877034 3.508206 8.423901 23 C 7.238185 9.460031 5.082547 2.596100 8.242344 24 C 6.411087 8.588915 4.250776 3.508679 7.410243 25 C 5.580371 7.773427 2.869361 4.832234 6.705597 26 C 3.969617 4.256903 4.434588 11.373175 4.567135 27 C 4.312664 4.309180 5.217372 11.586850 4.640873 28 C 5.377021 4.839423 6.565850 12.915740 5.455311 29 C 6.069533 5.299610 7.224106 13.979034 6.134894 30 C 5.831246 5.253269 6.684093 13.810312 6.078590 31 C 4.848585 4.749846 5.348268 12.569646 5.342706 32 H 2.099577 2.151986 6.398165 9.764769 1.080719 33 H 3.230004 2.150677 6.133220 12.301310 3.149908 34 H 3.211060 4.971288 1.980665 8.182139 4.333019 35 H 5.108516 6.102236 3.321222 10.943797 6.143111 36 H 6.971840 8.971915 3.350852 7.706125 8.278023 37 H 6.975569 9.170218 4.068831 5.637081 8.198600 38 H 8.161099 10.398721 5.836390 3.487354 9.230230 39 H 6.663079 8.735187 4.893384 3.488283 7.541207 40 H 5.157758 7.243401 2.520722 5.648095 6.253397 41 H 4.111618 4.389531 4.986054 10.811008 4.449068 42 H 7.006135 6.006448 8.299229 14.989438 6.942923 43 H 6.628000 5.931847 7.431496 14.702432 6.852197 44 H 3.263929 3.971579 4.035168 10.905917 4.128779 45 H 2.520536 4.196358 2.732961 9.136669 3.755407 46 H 5.582468 6.869956 2.968735 9.613684 6.583306 47 H 6.623253 7.853287 3.464851 10.531701 7.699154 48 H 6.029778 6.830699 4.169707 11.309386 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956814 2.518861 1.506650 2.483362 17 C 7.216106 4.762551 4.810842 3.914174 4.677979 18 C 6.679938 4.355452 4.268883 3.669822 4.344517 19 C 10.412472 8.933049 8.937492 8.922828 9.255355 20 C 7.406618 5.333732 5.287487 4.936681 5.475780 21 C 8.395566 6.366454 6.524360 6.143402 6.765568 22 C 9.282181 7.446362 7.594297 7.342908 7.879925 23 C 9.283237 7.636375 7.628870 7.537182 7.918793 24 C 8.400591 6.804281 6.608380 6.600205 6.859779 25 C 7.416419 5.607166 5.351367 5.237279 5.549104 26 C 3.205053 2.506499 1.523988 2.531164 3.006685 27 C 3.591348 3.568493 2.536906 3.623830 3.675717 28 C 4.220114 4.698522 3.806954 4.769014 4.684304 29 C 4.521513 5.054151 4.348047 5.121370 5.137975 30 C 4.215623 4.367803 3.843124 4.414513 4.680414 31 C 3.560053 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460524 5.181541 6.618164 7.567672 33 H 1.081516 2.857155 3.536851 4.810822 5.839706 34 H 4.345002 2.644035 1.931057 2.511129 3.073734 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138798 5.719203 5.868820 4.950113 5.679114 37 H 8.631012 6.513441 6.807131 6.304105 7.042810 38 H 10.121042 8.305988 8.554350 8.274362 8.861064 39 H 8.655443 7.268930 6.957701 7.080553 7.202503 40 H 6.863127 5.126818 4.639518 4.612942 4.771868 41 H 3.903436 3.820201 2.739498 3.875167 3.819337 42 H 5.345154 6.099149 5.430978 6.173195 6.107130 43 H 4.869467 5.044342 4.688180 5.085113 5.397615 44 H 2.736870 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188675 46 H 6.000142 4.197922 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861039 6.236395 5.759128 10.320616 6.778025 27 C 4.886955 7.253006 6.586175 10.598145 7.418833 28 C 6.137008 8.538141 7.936203 11.945584 8.800211 29 C 6.574821 8.974268 8.560964 12.969370 9.574445 30 C 5.854363 8.178969 7.946968 12.751163 9.092727 31 C 4.506401 6.813588 6.585580 11.491148 7.752208 32 H 6.800956 8.037782 7.141601 9.013433 7.249274 33 H 5.688442 7.594418 7.199035 11.309738 8.077213 34 H 2.491256 4.247036 3.231131 7.128129 3.831415 35 H 2.120782 4.258903 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735071 2.724641 4.588615 2.160761 38 H 6.861921 5.068613 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776131 4.027188 2.685652 4.597742 2.150615 41 H 4.925265 7.181242 6.338300 9.865987 6.985618 42 H 7.639987 10.041018 9.639102 13.994553 10.647900 43 H 6.488035 8.719359 8.630780 13.625232 9.850590 44 H 3.343488 5.070210 4.941653 9.816848 6.063090 45 H 2.571171 3.922967 3.505249 8.052855 4.428931 46 H 2.756832 4.791381 4.174446 8.554486 5.069062 47 H 2.695191 4.494808 4.396059 9.427226 5.581489 48 H 3.437664 5.711778 5.399367 10.229806 6.521294 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038542 9.087101 9.049379 7.956430 6.741365 27 C 8.739939 9.658223 9.424166 8.217714 7.125159 28 C 10.121837 11.044142 10.792502 9.567752 8.495619 29 C 10.855148 11.876518 11.753654 10.587250 9.435004 30 C 10.305348 11.424058 11.462460 10.392209 9.154386 31 C 8.942292 10.082114 10.176101 9.154752 7.887674 32 H 8.048625 8.503710 8.213380 7.426294 6.909865 33 H 9.089029 10.063284 10.127742 9.233050 8.166767 34 H 5.156334 6.042667 5.873925 4.757770 3.575238 35 H 6.798051 8.069640 8.394679 7.545855 6.169773 36 H 2.924922 4.245391 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328002 9.131630 8.763884 7.502347 6.511029 42 H 11.934475 12.946263 12.797315 11.611558 10.479514 43 H 11.012989 12.183748 12.307889 11.286808 10.016980 44 H 7.009448 8.170196 8.489784 7.732995 6.498210 45 H 5.364059 6.455505 6.741324 6.028963 4.846421 46 H 6.425886 7.411569 7.280904 6.125743 4.894313 47 H 6.780935 7.934562 8.076215 7.110900 5.798635 48 H 7.825966 8.926844 8.916361 7.805758 6.523886 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465448 6.248025 7.018899 7.073670 33 H 3.043394 3.535423 3.903459 3.882109 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065671 36 H 7.287433 8.326977 9.605649 10.008367 9.166583 37 H 8.326527 9.166685 10.530583 11.147762 10.474254 38 H 10.060936 10.677058 12.063185 12.864139 12.365064 39 H 8.193318 8.272429 9.574417 10.688375 10.633582 40 H 5.932052 6.200060 7.551022 8.542389 8.354861 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347717 3.694722 4.801083 5.517404 5.290668 47 H 4.007779 4.731278 5.657186 5.990698 5.435999 48 H 2.667944 3.178250 3.939115 4.281689 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961683 4.921667 0.000000 35 H 2.796334 7.125311 4.721913 3.516438 0.000000 36 H 7.805326 8.858804 8.519183 5.287645 5.201734 37 H 9.092695 8.513518 9.254332 5.685281 6.805147 38 H 11.009546 9.271957 10.903642 7.066639 8.938745 39 H 9.468716 7.461910 9.518695 5.038179 8.088736 40 H 7.144392 6.516397 7.579692 2.784597 5.628421 41 H 3.371822 5.125753 4.123371 3.185476 4.516189 42 H 3.388289 7.777635 4.644113 6.937029 6.028222 43 H 2.134511 7.867181 3.943997 6.556891 4.533769 44 H 2.798987 5.164916 2.695695 3.630447 2.580867 45 H 4.098879 4.603509 3.799223 2.525214 3.094383 46 H 4.288905 7.318331 6.175761 2.625870 3.062902 47 H 4.442383 8.544996 6.759645 3.896190 2.514973 48 H 3.112254 7.776649 5.646731 3.726839 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305014 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258015 8.867447 10.173456 7.452323 5.538397 42 H 11.070575 12.230850 13.938213 11.673712 9.567583 43 H 9.655052 11.096153 13.091509 11.582465 9.261796 44 H 5.956356 7.008699 8.972735 8.261505 6.070586 45 H 4.828821 5.473598 7.276908 6.600897 4.538054 46 H 5.804532 6.861494 8.438843 6.353893 4.009576 47 H 5.388519 6.969294 8.867958 7.527654 5.133021 48 H 6.710698 8.105676 9.918593 8.071351 5.681013 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523207 6.480502 6.127459 4.755514 4.377110 47 H 4.896291 6.911281 6.020666 4.916136 4.848291 48 H 3.518210 5.184329 4.622903 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990247048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2971. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000016 -0.000003048 -0.000001288 2 9 -0.000000999 -0.000001324 -0.000000261 3 9 0.000001075 0.000002994 0.000000952 4 8 0.000000457 0.000000888 0.000000230 5 7 -0.000002112 0.000000774 0.000000971 6 7 -0.000002135 0.000001421 0.000001172 7 7 -0.000002918 0.000002189 0.000001785 8 7 0.000000587 -0.000000854 -0.000000522 9 7 0.000001278 0.000001226 0.000000145 10 6 -0.000002671 0.000002335 0.000001742 11 6 -0.000002620 0.000001188 0.000001278 12 6 -0.000001363 -0.000000212 0.000000307 13 6 -0.000000118 -0.000000046 0.000000068 14 6 0.000000596 -0.000001079 -0.000000653 15 6 0.000001874 -0.000000883 -0.000000923 16 6 0.000000534 -0.000001627 -0.000000719 17 6 0.000000159 -0.000002752 -0.000001175 18 6 0.000000475 -0.000001553 -0.000000879 19 6 0.000001131 0.000000739 -0.000000012 20 6 0.000000592 -0.000000968 -0.000000589 21 6 0.000000159 -0.000001527 -0.000000677 22 6 0.000000311 -0.000000946 -0.000000498 23 6 0.000000982 0.000000154 -0.000000188 24 6 0.000001380 0.000000752 -0.000000134 25 6 0.000001239 0.000000157 -0.000000302 26 6 0.000000012 0.000000426 0.000000179 27 6 0.000000543 0.000001520 0.000000500 28 6 0.000000564 0.000001948 0.000000600 29 6 0.000000117 0.000001243 0.000000506 30 6 -0.000000404 0.000000137 0.000000192 31 6 -0.000000477 -0.000000223 -0.000000015 32 1 -0.000002868 0.000002992 0.000002099 33 1 -0.000002633 0.000000874 0.000001112 34 1 0.000000497 0.000000572 0.000000089 35 1 0.000000129 -0.000001764 -0.000000786 36 1 -0.000000003 -0.000003412 -0.000001433 37 1 -0.000000323 -0.000002384 -0.000000903 38 1 -0.000000007 -0.000001382 -0.000000575 39 1 0.000001871 0.000001596 0.000000124 40 1 0.000001560 0.000000577 -0.000000201 41 1 0.000000895 0.000002090 0.000000624 42 1 0.000000165 0.000001588 0.000000626 43 1 -0.000000800 -0.000000429 0.000000059 44 1 -0.000001892 -0.000000923 0.000000165 45 1 -0.000001531 -0.000000605 0.000000181 46 1 0.000002335 -0.000000183 -0.000000752 47 1 0.000002359 -0.000001652 -0.000001376 48 1 0.000002014 -0.000000605 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000042 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 49 DE= 3.18D-12 DEPred=-1.87D-11 R=-1.71D-01 Trust test=-1.71D-01 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00223 0.00286 0.00348 0.00698 Eigenvalues --- 0.00806 0.00990 0.01280 0.01418 0.01644 Eigenvalues --- 0.01738 0.01816 0.01902 0.02094 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02203 Eigenvalues --- 0.02207 0.02212 0.02225 0.02234 0.02243 Eigenvalues --- 0.02257 0.02268 0.02274 0.02288 0.02391 Eigenvalues --- 0.02490 0.02562 0.02761 0.03595 0.04389 Eigenvalues --- 0.04732 0.04836 0.05152 0.05428 0.05552 Eigenvalues --- 0.05662 0.05726 0.05978 0.06715 0.07023 Eigenvalues --- 0.07831 0.08457 0.08746 0.09451 0.12676 Eigenvalues --- 0.14399 0.15505 0.15873 0.15971 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16024 0.16045 0.16217 0.17348 0.17815 Eigenvalues --- 0.18980 0.19607 0.21290 0.21773 0.22024 Eigenvalues --- 0.22631 0.22939 0.23228 0.23624 0.24036 Eigenvalues --- 0.24644 0.24702 0.24837 0.24913 0.25031 Eigenvalues --- 0.25152 0.25323 0.25829 0.25945 0.26557 Eigenvalues --- 0.28279 0.29369 0.30062 0.30484 0.31185 Eigenvalues --- 0.33250 0.33953 0.34343 0.34556 0.34597 Eigenvalues --- 0.34688 0.34742 0.34968 0.35410 0.35490 Eigenvalues --- 0.35503 0.35519 0.35543 0.35586 0.35640 Eigenvalues --- 0.35811 0.35910 0.36156 0.36246 0.37487 Eigenvalues --- 0.38904 0.39350 0.40249 0.42358 0.42544 Eigenvalues --- 0.43005 0.43828 0.45821 0.46016 0.46578 Eigenvalues --- 0.46883 0.46984 0.47106 0.47389 0.47674 Eigenvalues --- 0.48038 0.49388 0.50316 0.50584 0.52408 Eigenvalues --- 0.52936 0.53607 0.54151 0.56076 0.60070 Eigenvalues --- 0.64856 0.68251 1.30528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.34172004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62116 0.37884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 0.00000 -0.00000 2.06255 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 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2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 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 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.268577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963110 7.946538 6.664032 2 9 0 -2.012787 10.802621 2.890056 3 9 0 2.348997 9.531856 -0.058550 4 8 0 1.107087 8.410650 4.440564 5 7 0 1.134646 11.169494 5.058015 6 7 0 2.181895 10.899891 5.862982 7 7 0 2.704157 12.552657 4.414225 8 7 0 -0.482826 7.355912 6.490467 9 7 0 3.712389 4.226304 12.040517 10 6 0 3.095854 11.753467 5.441921 11 6 0 1.464718 12.150901 4.199209 12 6 0 -0.086669 10.392508 5.137514 13 6 0 -0.045094 9.172606 4.181973 14 6 0 -1.330090 8.307375 4.365559 15 6 0 -1.303017 7.078770 3.446450 16 6 0 -1.462946 7.860293 5.798201 17 6 0 -2.194771 7.255471 8.035243 18 6 0 -0.875927 7.013146 7.769425 19 6 0 2.938007 4.699474 11.321367 20 6 0 0.107563 6.424892 8.696868 21 6 0 -0.142889 6.373008 10.074340 22 6 0 0.779664 5.805096 10.938675 23 6 0 1.975805 5.286760 10.428236 24 6 0 2.242417 5.340802 9.055905 25 6 0 1.310254 5.907799 8.199579 26 6 0 0.060308 9.664761 2.743496 27 6 0 1.174497 9.354240 1.964881 28 6 0 1.264612 9.844103 0.671038 29 6 0 0.284940 10.642496 0.103246 30 6 0 -0.831515 10.958365 0.871050 31 6 0 -0.921439 10.467659 2.162809 32 1 0 4.075726 11.805770 5.894766 33 1 0 0.778456 12.534914 3.456743 34 1 0 0.975855 7.977039 5.303250 35 1 0 -2.195563 8.927410 4.118245 36 1 0 -2.751323 7.050730 8.937710 37 1 0 -1.056937 6.793884 10.479190 38 1 0 0.584553 5.768049 12.004344 39 1 0 3.171459 4.937921 8.668705 40 1 0 1.505907 5.947208 7.134307 41 1 0 1.965229 8.737807 2.372443 42 1 0 0.398077 11.004578 -0.911454 43 1 0 -1.631137 11.579035 0.484325 44 1 0 -0.934611 11.038097 4.903020 45 1 0 -0.171762 10.052262 6.171080 46 1 0 -0.414815 6.478780 3.655080 47 1 0 -2.190640 6.464200 3.610637 48 1 0 -1.282564 7.385409 2.398277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827341 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661086 4.226016 4.800152 0.000000 5 N 5.455121 3.839398 5.507789 2.827229 0.000000 6 N 5.986239 5.142286 6.079801 3.061831 1.348105 7 N 7.641720 5.256927 5.408982 4.439318 2.188829 8 N 2.555538 5.213784 7.459462 2.800429 4.383097 9 N 9.343929 12.639482 13.281383 9.058456 10.178800 10 C 7.259292 5.789156 5.979007 4.016507 2.082005 11 C 6.584656 3.952820 5.076401 3.765054 1.345234 12 C 4.072707 2.988175 5.802781 2.416310 1.449703 13 C 4.022273 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723139 3.831503 5.624932 2.927588 5.027263 16 C 1.734242 4.173358 7.185162 2.958233 4.271554 17 C 1.717015 6.252067 9.557052 5.015818 5.938728 18 C 2.539577 6.281784 8.832962 4.119064 5.354379 19 C 8.188857 11.525874 12.377454 8.029356 9.183836 20 C 3.984578 7.574923 9.556913 4.801918 6.066910 21 C 4.696791 8.644763 10.902443 6.119956 7.057045 22 C 6.071796 9.876907 11.717102 7.008678 7.967744 23 C 6.755482 10.156660 11.319576 6.809228 8.009581 24 C 6.293523 9.271242 10.032427 5.658120 7.154295 25 C 4.977550 7.949397 9.077966 4.520590 6.130717 26 C 5.240606 2.369373 3.620390 2.355542 2.962333 27 C 6.417433 3.621123 2.346331 2.650266 3.586672 28 C 7.575642 4.072362 1.343759 4.035953 4.584661 29 C 7.801407 3.615453 2.349474 4.946654 5.054648 30 C 6.868293 2.344365 3.607595 4.794837 4.630447 31 C 5.548467 1.353561 4.062746 3.678909 3.619707 32 H 8.064159 6.863277 6.602594 4.738603 3.123292 33 H 6.733440 3.333618 4.882851 4.252700 2.134318 34 H 4.167506 4.768584 5.749076 0.974407 3.205796 35 H 2.834126 2.249060 6.201934 3.358337 4.123154 36 H 2.452944 7.155154 10.634939 6.079559 6.864182 37 H 4.417866 8.635889 11.407929 6.615282 7.303297 38 H 6.771312 10.731418 12.759033 8.029145 8.816445 39 H 7.120634 9.729537 9.896750 5.847962 7.484530 40 H 4.918393 7.346421 8.080698 3.672037 5.632148 41 H 6.582733 4.511761 2.586023 2.262866 3.716889 42 H 8.833866 4.506055 2.588907 5.989595 6.017000 43 H 7.290951 2.556563 4.508561 5.760934 5.360589 44 H 4.095572 2.295634 6.137427 3.359446 2.079209 45 H 3.531105 3.836343 6.740425 2.706480 2.047883 46 H 4.207364 4.672727 5.545356 2.581723 5.135353 47 H 3.480985 4.401451 6.594069 3.918220 5.940726 48 H 4.619066 3.528797 4.881748 3.306431 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478198 6.440015 0.000000 9 N 9.221774 11.336005 7.628717 0.000000 10 C 1.319548 1.359518 5.765837 10.028946 0.000000 11 C 2.201706 1.320549 5.659921 11.372659 2.088753 12 C 2.435184 3.602513 3.347885 10.005316 3.474669 13 C 3.281582 4.363148 2.970039 10.017050 4.256038 14 C 4.614917 5.856615 2.477574 10.049214 5.711663 15 C 5.708346 6.852553 3.164737 10.351272 6.721961 16 C 4.746390 6.426384 1.301641 8.885746 6.005530 17 C 6.095549 8.072884 2.308068 7.753232 7.412692 18 C 5.300150 7.400037 1.381214 6.860127 6.607795 19 C 8.295230 10.461156 6.488170 1.157900 9.184314 20 C 5.688530 7.914091 2.466488 5.385958 6.922302 21 C 6.605514 8.850459 3.731729 4.830875 7.803723 22 C 7.327062 9.581320 4.877034 3.508206 8.423904 23 C 7.238181 9.460026 5.082547 2.596100 8.242339 24 C 6.411076 8.588903 4.250775 3.508679 7.410230 25 C 5.580361 7.773416 2.869360 4.832234 6.705585 26 C 3.969618 4.256902 4.434587 11.373174 4.567135 27 C 4.312666 4.309179 5.217371 11.586849 4.640874 28 C 5.377023 4.839422 6.565849 12.915739 5.455313 29 C 6.069535 5.299610 7.224105 13.979033 6.134895 30 C 5.831248 5.253269 6.684093 13.810311 6.078592 31 C 4.848586 4.749846 5.348268 12.569645 5.342707 32 H 2.099577 2.151986 6.398162 9.764761 1.080719 33 H 3.230004 2.150677 6.133219 12.301306 3.149908 34 H 3.211059 4.971285 1.980664 8.182139 4.333017 35 H 5.108515 6.102236 3.321221 10.943796 6.143111 36 H 6.971845 8.971921 3.350852 7.706125 8.278028 37 H 6.975579 9.170229 4.068832 5.637080 8.198611 38 H 8.161105 10.398728 5.836390 3.487354 9.230236 39 H 6.663063 8.735168 4.893383 3.488283 7.541187 40 H 5.157741 7.243383 2.520721 5.648094 6.253378 41 H 4.111620 4.389529 4.986054 10.811007 4.449068 42 H 7.006137 6.006448 8.299228 14.989437 6.942925 43 H 6.628001 5.931849 7.431495 14.702431 6.852198 44 H 3.263929 3.971580 4.035168 10.905915 4.128779 45 H 2.520535 4.196359 2.732960 9.136668 3.755407 46 H 5.582469 6.869954 2.968738 9.613688 6.583305 47 H 6.623253 7.853286 3.464852 10.531704 7.699153 48 H 6.029779 6.830698 4.169708 11.309389 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956816 2.518861 1.506650 2.483362 17 C 7.216111 4.762555 4.810843 3.914174 4.677977 18 C 6.679939 4.355453 4.268884 3.669823 4.344517 19 C 10.412467 8.933048 8.937491 8.922828 9.255358 20 C 7.406618 5.333733 5.287487 4.936682 5.475781 21 C 8.395571 6.366458 6.524362 6.143403 6.765569 22 C 9.282184 7.446365 7.594298 7.342909 7.879926 23 C 9.283234 7.636374 7.628869 7.537182 7.918795 24 C 8.400581 6.804276 6.608377 6.600205 6.859783 25 C 7.416410 5.607160 5.351363 5.237278 5.549107 26 C 3.205052 2.506499 1.523988 2.531164 3.006684 27 C 3.591346 3.568493 2.536906 3.623830 3.675716 28 C 4.220112 4.698522 3.806954 4.769014 4.684303 29 C 4.521513 5.054151 4.348047 5.121370 5.137974 30 C 4.215623 4.367803 3.843124 4.414513 4.680413 31 C 3.560053 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181541 6.618164 7.567672 33 H 1.081516 2.857155 3.536850 4.810822 5.839704 34 H 4.345000 2.644034 1.931057 2.511129 3.073735 35 H 4.878023 2.762762 2.165341 1.093001 2.159957 36 H 8.138804 5.719209 5.868821 4.950113 5.679111 37 H 8.631022 6.513450 6.807136 6.304106 7.042808 38 H 10.121049 8.305993 8.554353 8.274362 8.861064 39 H 8.655428 7.268922 6.957696 7.080553 7.202508 40 H 6.863111 5.126809 4.639512 4.612941 4.771873 41 H 3.903434 3.820201 2.739498 3.875167 3.819337 42 H 5.345153 6.099149 5.430978 6.173195 6.107129 43 H 4.869467 5.044342 4.688180 5.085112 5.397614 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188675 46 H 6.000140 4.197922 2.769659 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024380 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758780 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759128 10.320615 6.778025 27 C 4.886954 7.253006 6.586175 10.598144 7.418833 28 C 6.137008 8.538141 7.936203 11.945583 8.800210 29 C 6.574821 8.974269 8.560964 12.969369 9.574445 30 C 5.854363 8.178971 7.946969 12.751162 9.092727 31 C 4.506402 6.813590 6.585581 11.491147 7.752208 32 H 6.800956 8.037785 7.141600 9.013425 7.249271 33 H 5.688443 7.594423 7.199037 11.309734 8.077213 34 H 2.491256 4.247036 3.231131 7.128128 3.831414 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936479 37 H 4.818064 2.735069 2.724641 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185286 5.879518 4.636442 2.673570 3.405780 40 H 3.776130 4.027189 2.685653 4.597741 2.150615 41 H 4.925265 7.181242 6.338300 9.865986 6.985618 42 H 7.639987 10.041019 9.639102 13.994552 10.647900 43 H 6.488035 8.719361 8.630780 13.625231 9.850590 44 H 3.343490 5.070216 4.941655 9.816847 6.063091 45 H 2.571171 3.922972 3.505251 8.052854 4.428932 46 H 2.756832 4.791380 4.174447 8.554490 5.069064 47 H 2.695190 4.494805 4.396059 9.427228 5.581490 48 H 3.437664 5.711777 5.399367 10.229809 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038544 9.087103 9.049378 7.956427 6.741362 27 C 8.739941 9.658224 9.424165 8.217711 7.125156 28 C 10.121839 11.044143 10.792501 9.567749 8.495616 29 C 10.855150 11.876519 11.753653 10.587247 9.435000 30 C 10.305351 11.424060 11.462459 10.392206 9.154383 31 C 8.942294 10.082116 10.176101 9.154749 7.887671 32 H 8.048630 8.503712 8.213374 7.426280 6.909851 33 H 9.089034 10.063287 10.127739 9.233041 8.166759 34 H 5.156336 6.042668 5.873924 4.757767 3.575234 35 H 6.798052 8.069640 8.394679 7.545854 6.169772 36 H 2.924921 4.245390 5.261083 5.279703 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328004 9.131631 8.763883 7.502343 6.511025 42 H 11.934478 12.946265 12.797314 11.611555 10.479511 43 H 11.012991 12.183750 12.307889 11.286805 10.016977 44 H 7.009453 8.170200 8.489783 7.732990 6.498205 45 H 5.364064 6.455508 6.741323 6.028958 4.846416 46 H 6.425887 7.411571 7.280908 6.125748 4.894318 47 H 6.780933 7.934561 8.076217 7.110904 5.798640 48 H 7.825966 8.926845 8.916364 7.805762 6.523889 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465449 6.248026 7.018901 7.073672 33 H 3.043392 3.535420 3.903455 3.882106 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065671 36 H 7.287435 8.326978 9.605650 10.008368 9.166585 37 H 8.326532 9.166689 10.530587 11.147766 10.474258 38 H 10.060939 10.677061 12.063188 12.864142 12.365067 39 H 8.193312 8.272423 9.574411 10.688370 10.633578 40 H 5.932046 6.200053 7.551016 8.542383 8.354856 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347716 3.694720 4.801080 5.517401 5.290666 47 H 4.007779 4.731278 5.657185 5.990697 5.435999 48 H 2.667944 3.178250 3.939115 4.281688 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961680 4.921664 0.000000 35 H 2.796335 7.125310 4.721913 3.516437 0.000000 36 H 7.805329 8.858809 8.519190 5.287646 5.201734 37 H 9.092699 8.513529 9.254343 5.685285 6.805147 38 H 11.009549 9.271963 10.903648 7.066641 8.938746 39 H 9.468711 7.461888 9.518682 5.038174 8.088735 40 H 7.144387 6.516377 7.579678 2.784589 5.628420 41 H 3.371822 5.125754 4.123367 3.185476 4.516189 42 H 3.388289 7.777638 4.644111 6.937029 6.028223 43 H 2.134511 7.867183 3.943997 6.556891 4.533769 44 H 2.798987 5.164916 2.695696 3.630446 2.580867 45 H 4.098879 4.603508 3.799223 2.525214 3.094381 46 H 4.288903 7.318331 6.175758 2.625872 3.062902 47 H 4.442382 8.544996 6.759644 3.896191 2.514974 48 H 3.112253 7.776650 5.646729 3.726841 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305011 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867451 10.173458 7.452317 5.538390 42 H 11.070576 12.230854 13.938216 11.673706 9.567578 43 H 9.655054 11.096157 13.091512 11.582461 9.261791 44 H 5.956363 7.008708 8.972741 8.261497 6.070578 45 H 4.828827 5.473608 7.276913 6.600889 4.538044 46 H 5.804530 6.861493 8.438844 6.353900 4.009583 47 H 5.388514 6.969290 8.867956 7.527661 5.133029 48 H 6.710696 8.105675 9.918594 8.071356 5.681018 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523205 6.480500 6.127457 4.755513 4.377111 47 H 4.896291 6.911280 6.020665 4.916136 4.848291 48 H 3.518211 5.184328 4.622901 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990416265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 -0.000000061 -0.000003003 -0.000001277 2 9 -0.000000991 -0.000001329 -0.000000265 3 9 0.000001088 0.000003003 0.000000954 4 8 0.000000459 0.000000887 0.000000247 5 7 -0.000001992 0.000000666 0.000000999 6 7 -0.000002247 0.000001482 0.000001098 7 7 -0.000002852 0.000002285 0.000001833 8 7 0.000000533 -0.000000937 -0.000000498 9 7 0.000001272 0.000001221 0.000000144 10 6 -0.000002658 0.000002283 0.000001723 11 6 -0.000002675 0.000001164 0.000001349 12 6 -0.000001349 -0.000000200 0.000000301 13 6 -0.000000121 -0.000000022 0.000000053 14 6 0.000000551 -0.000001104 -0.000000687 15 6 0.000001898 -0.000000874 -0.000000913 16 6 0.000000624 -0.000001661 -0.000000679 17 6 0.000000146 -0.000002728 -0.000001142 18 6 0.000000528 -0.000001496 -0.000001027 19 6 0.000001098 0.000000762 -0.000000043 20 6 0.000000592 -0.000000973 -0.000000562 21 6 0.000000168 -0.000001483 -0.000000659 22 6 0.000000388 -0.000000942 -0.000000499 23 6 0.000000983 0.000000148 -0.000000188 24 6 0.000001366 0.000000693 -0.000000082 25 6 0.000001227 0.000000121 -0.000000317 26 6 -0.000000029 0.000000420 0.000000196 27 6 0.000000566 0.000001525 0.000000474 28 6 0.000000559 0.000001948 0.000000608 29 6 0.000000103 0.000001249 0.000000516 30 6 -0.000000396 0.000000128 0.000000177 31 6 -0.000000495 -0.000000221 -0.000000014 32 1 -0.000002865 0.000003003 0.000002093 33 1 -0.000002655 0.000000887 0.000001088 34 1 0.000000498 0.000000563 0.000000092 35 1 0.000000123 -0.000001765 -0.000000790 36 1 -0.000000002 -0.000003396 -0.000001423 37 1 -0.000000305 -0.000002345 -0.000000903 38 1 0.000000007 -0.000001346 -0.000000573 39 1 0.000001843 0.000001565 0.000000118 40 1 0.000001538 0.000000551 -0.000000200 41 1 0.000000904 0.000002090 0.000000627 42 1 0.000000165 0.000001588 0.000000629 43 1 -0.000000795 -0.000000435 0.000000057 44 1 -0.000001906 -0.000000928 0.000000160 45 1 -0.000001528 -0.000000601 0.000000174 46 1 0.000002331 -0.000000187 -0.000000749 47 1 0.000002350 -0.000001651 -0.000001376 48 1 0.000002013 -0.000000600 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001283 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 0.000000042 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 50 DE= -3.00D-11 DEPred=-5.27D-12 R= 5.70D+00 Trust test= 5.70D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00261 0.00335 0.00418 0.00683 Eigenvalues --- 0.00788 0.01005 0.01289 0.01345 0.01646 Eigenvalues --- 0.01735 0.01812 0.01902 0.02095 0.02102 Eigenvalues --- 0.02151 0.02160 0.02194 0.02196 0.02201 Eigenvalues --- 0.02208 0.02213 0.02225 0.02234 0.02243 Eigenvalues --- 0.02254 0.02269 0.02270 0.02289 0.02392 Eigenvalues --- 0.02489 0.02572 0.02763 0.03563 0.04414 Eigenvalues --- 0.04721 0.04895 0.05133 0.05441 0.05545 Eigenvalues --- 0.05662 0.05666 0.05964 0.06725 0.07004 Eigenvalues --- 0.07816 0.08489 0.08732 0.09457 0.12747 Eigenvalues --- 0.14639 0.15563 0.15804 0.15969 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16023 0.16046 0.16192 0.17418 0.17768 Eigenvalues --- 0.19014 0.19564 0.21462 0.21949 0.22035 Eigenvalues --- 0.22813 0.22940 0.23228 0.23602 0.24065 Eigenvalues --- 0.24641 0.24769 0.24819 0.24951 0.25044 Eigenvalues --- 0.25151 0.25277 0.25781 0.25970 0.27018 Eigenvalues --- 0.28084 0.29386 0.30084 0.30480 0.31255 Eigenvalues --- 0.33238 0.33889 0.34306 0.34556 0.34584 Eigenvalues --- 0.34685 0.34743 0.34945 0.35404 0.35489 Eigenvalues --- 0.35495 0.35517 0.35543 0.35586 0.35636 Eigenvalues --- 0.35811 0.35914 0.36155 0.36249 0.37342 Eigenvalues --- 0.39096 0.39298 0.40212 0.42312 0.42556 Eigenvalues --- 0.43094 0.43851 0.45826 0.46041 0.46567 Eigenvalues --- 0.46891 0.46979 0.46989 0.47411 0.47641 Eigenvalues --- 0.48040 0.49365 0.50181 0.50487 0.52314 Eigenvalues --- 0.53097 0.53616 0.54133 0.56144 0.60078 Eigenvalues --- 0.64891 0.68320 1.30592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.63233880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30951937D-03 Skip linear search -- no minimum in search direction. 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 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14137 D85 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.405827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963103 7.946549 6.664031 2 9 0 -2.012790 10.802612 2.890056 3 9 0 2.349004 9.531877 -0.058546 4 8 0 1.107092 8.410650 4.440561 5 7 0 1.134638 11.169494 5.058017 6 7 0 2.181890 10.899892 5.862978 7 7 0 2.704135 12.552678 4.414238 8 7 0 -0.482824 7.355900 6.490461 9 7 0 3.712381 4.226295 12.040519 10 6 0 3.095842 11.753478 5.441922 11 6 0 1.464698 12.150914 4.199222 12 6 0 -0.086673 10.392501 5.137515 13 6 0 -0.045092 9.172602 4.181971 14 6 0 -1.330085 8.307363 4.365552 15 6 0 -1.303001 7.078758 3.446445 16 6 0 -1.462943 7.860285 5.798195 17 6 0 -2.194764 7.255485 8.035244 18 6 0 -0.875923 7.013146 7.769423 19 6 0 2.938001 4.699466 11.321368 20 6 0 0.107564 6.424890 8.696867 21 6 0 -0.142868 6.373052 10.074344 22 6 0 0.779683 5.805137 10.938679 23 6 0 1.975801 5.286753 10.428236 24 6 0 2.242392 5.340749 9.055899 25 6 0 1.310232 5.907750 8.199572 26 6 0 0.060310 9.664761 2.743496 27 6 0 1.174502 9.354248 1.964881 28 6 0 1.264616 9.844115 0.671041 29 6 0 0.284942 10.642506 0.103249 30 6 0 -0.831516 10.958367 0.871052 31 6 0 -0.921439 10.467657 2.162810 32 1 0 4.075715 11.805784 5.894765 33 1 0 0.778430 12.534929 3.456763 34 1 0 0.975860 7.977035 5.303246 35 1 0 -2.195560 8.927393 4.118234 36 1 0 -2.751314 7.050753 8.937714 37 1 0 -1.056897 6.793966 10.479196 38 1 0 0.584589 5.768126 12.004353 39 1 0 3.171417 4.937831 8.668695 40 1 0 1.505868 5.947124 7.134296 41 1 0 1.965236 8.737818 2.372443 42 1 0 0.398079 11.004591 -0.911450 43 1 0 -1.631140 11.579035 0.484328 44 1 0 -0.934618 11.038086 4.903023 45 1 0 -0.171764 10.052252 6.171080 46 1 0 -0.414800 6.478770 3.655083 47 1 0 -2.190624 6.464186 3.610625 48 1 0 -1.282540 7.385397 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827326 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661083 4.226016 4.800153 0.000000 5 N 5.455102 3.839395 5.507785 2.827231 0.000000 6 N 5.986224 5.142282 6.079790 3.061827 1.348105 7 N 7.641700 5.256923 5.408989 4.439329 2.188829 8 N 2.555538 5.213783 7.459465 2.800431 4.383101 9 N 9.343929 12.639481 13.281392 9.058461 10.178807 10 C 7.259275 5.789152 5.979000 4.016510 2.082005 11 C 6.584633 3.952816 5.076411 3.765064 1.345234 12 C 4.072687 2.988174 5.802779 2.416310 1.449703 13 C 4.022265 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882838 2.440517 3.840073 15 C 3.723151 3.831508 5.624936 2.927584 5.027263 16 C 1.734242 4.173354 7.185163 2.958234 4.271551 17 C 1.717015 6.252054 9.557052 5.015816 5.938709 18 C 2.539577 6.281778 8.832964 4.119063 5.354372 19 C 8.188856 11.525873 12.377462 8.029360 9.183842 20 C 3.984578 7.574919 9.556918 4.801920 6.066908 21 C 4.696792 8.644744 10.902434 6.119944 7.057012 22 C 6.071797 9.876892 11.717096 7.008668 7.967717 23 C 6.755481 10.156658 11.319583 6.809232 8.009585 24 C 6.293521 9.271254 10.032449 5.658140 7.154331 25 C 4.977548 7.949409 9.077988 4.520613 6.130755 26 C 5.240598 2.369373 3.620390 2.355542 2.962331 27 C 6.417429 3.621123 2.346331 2.650267 3.586669 28 C 7.575638 4.072362 1.343759 4.035953 4.584657 29 C 7.801400 3.615453 2.349474 4.946654 5.054644 30 C 6.868283 2.344365 3.607595 4.794837 4.630444 31 C 5.548456 1.353561 4.062747 3.678909 3.619703 32 H 8.064144 6.863273 6.602583 4.738604 3.123291 33 H 6.733414 3.333615 4.882871 4.252712 2.134318 34 H 4.167505 4.768584 5.749076 0.974407 3.205798 35 H 2.834124 2.249060 6.201932 3.358337 4.123157 36 H 2.452945 7.155140 10.634939 6.079556 6.864160 37 H 4.417868 8.635857 11.407907 6.615258 7.303236 38 H 6.771314 10.731395 12.759018 8.029128 8.816401 39 H 7.120632 9.729559 9.896785 5.847993 7.484590 40 H 4.918389 7.346447 8.080737 3.672082 5.632219 41 H 6.582732 4.511761 2.586023 2.262867 3.716888 42 H 8.833859 4.506055 2.588908 5.989595 6.016996 43 H 7.290940 2.556564 4.508560 5.760934 5.360585 44 H 4.095547 2.295634 6.137427 3.359446 2.079209 45 H 3.531085 3.836344 6.740423 2.706478 2.047883 46 H 4.207373 4.672734 5.545369 2.581722 5.135355 47 H 3.481006 4.401452 6.594071 3.918219 5.940726 48 H 4.619077 3.528806 4.881746 3.306422 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478204 6.440024 0.000000 9 N 9.221784 11.336021 7.628717 0.000000 10 C 1.319548 1.359518 5.765845 10.028962 0.000000 11 C 2.201705 1.320549 5.659927 11.372669 2.088753 12 C 2.435184 3.602514 3.347886 10.005317 3.474669 13 C 3.281580 4.363154 2.970041 10.017052 4.256039 14 C 4.614917 5.856620 2.477573 10.049214 5.711665 15 C 5.708341 6.852559 3.164732 10.351266 6.721961 16 C 4.746389 6.426385 1.301641 8.885746 6.005531 17 C 6.095535 8.072866 2.308068 7.753231 7.412677 18 C 5.300146 7.400033 1.381214 6.860127 6.607793 19 C 8.295240 10.461170 6.488170 1.157900 9.184329 20 C 5.688532 7.914093 2.466488 5.385958 6.922306 21 C 6.605481 8.850424 3.731726 4.830875 7.803689 22 C 7.327036 9.581292 4.877032 3.508206 8.423876 23 C 7.238189 9.460038 5.082547 2.596100 8.242351 24 C 6.411121 8.588955 4.250778 3.508679 7.410284 25 C 5.580407 7.773467 2.869364 4.832234 6.705638 26 C 3.969612 4.256906 4.434589 11.373178 4.567132 27 C 4.312656 4.309186 5.217374 11.586855 4.640870 28 C 5.377013 4.839427 6.565852 12.915746 5.455306 29 C 6.069525 5.299611 7.224107 13.979038 6.134888 30 C 5.831240 5.253268 6.684094 13.810315 6.078585 31 C 4.848580 4.749846 5.348268 12.569647 5.342702 32 H 2.099577 2.151986 6.398171 9.764782 1.080719 33 H 3.230003 2.150677 6.133223 12.301315 3.149908 34 H 3.211059 4.971296 1.980668 8.182142 4.333022 35 H 5.108518 6.102239 3.321222 10.943797 6.143114 36 H 6.971827 8.971897 3.350852 7.706122 8.278008 37 H 6.975518 9.170161 4.068826 5.637081 8.198545 38 H 8.161059 10.398677 5.836387 3.487354 9.230186 39 H 6.663136 8.735253 4.893388 3.488283 7.541274 40 H 5.157825 7.243473 2.520728 5.648095 6.253471 41 H 4.111610 4.389540 4.986057 10.811015 4.449066 42 H 7.006127 6.006448 8.299230 14.989443 6.942917 43 H 6.627994 5.931844 7.431496 14.702433 6.852191 44 H 3.263930 3.971577 4.035167 10.905914 4.128778 45 H 2.520537 4.196357 2.732961 9.136666 3.755408 46 H 5.582465 6.869966 2.968729 9.613678 6.583308 47 H 6.623251 7.853292 3.464850 10.531701 7.699154 48 H 6.029770 6.830702 4.169703 11.309380 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339178 1.550144 0.000000 14 C 4.755141 2.547508 1.559983 0.000000 15 C 5.826972 3.914085 2.550984 1.534589 0.000000 16 C 5.434822 2.956811 2.518860 1.506650 2.483363 17 C 7.216091 4.762537 4.810836 3.914174 4.677985 18 C 6.679933 4.355444 4.268881 3.669822 4.344517 19 C 10.412477 8.933048 8.937493 8.922828 9.255352 20 C 7.406617 5.333728 5.287486 4.936681 5.475779 21 C 8.395536 6.366428 6.524347 6.143398 6.765572 22 C 9.282156 7.446341 7.594286 7.342905 7.879927 23 C 9.283241 7.636373 7.628870 7.537181 7.918790 24 C 8.400624 6.804299 6.608394 6.600208 6.859772 25 C 7.416453 5.607186 5.351382 5.237282 5.549096 26 C 3.205058 2.506498 1.523988 2.531165 3.006688 27 C 3.591356 3.568492 2.536906 3.623830 3.675719 28 C 4.220120 4.698521 3.806953 4.769014 4.684307 29 C 4.521517 5.054150 4.348047 5.121371 5.137979 30 C 4.215624 4.367802 3.843124 4.414513 4.680419 31 C 3.560054 3.090526 2.553852 3.112223 3.643891 32 H 3.132314 4.460524 5.181540 6.618165 7.567670 33 H 1.081516 2.857154 3.536857 4.810826 5.839715 34 H 4.345009 2.644035 1.931057 2.511129 3.073731 35 H 4.878026 2.762766 2.165341 1.093001 2.159957 36 H 8.138778 5.719187 5.868814 4.950113 5.679122 37 H 8.630957 6.513398 6.807108 6.304098 7.042816 38 H 10.121001 8.305956 8.554334 8.274357 8.861069 39 H 8.655498 7.268962 6.957723 7.080558 7.202491 40 H 6.863189 5.126860 4.639548 4.612949 4.771853 41 H 3.903446 3.820201 2.739498 3.875167 3.819338 42 H 5.345157 6.099148 5.430978 6.173195 6.107134 43 H 4.869465 5.044342 4.688180 5.085113 5.397621 44 H 2.736867 1.091228 2.188882 2.811070 4.234809 45 H 3.312192 1.091452 2.178620 2.765190 4.188675 46 H 6.000152 4.197923 2.769662 2.164779 1.091978 47 H 6.785772 4.710590 3.502179 2.169733 1.092029 48 H 5.787995 4.239837 2.811931 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224404 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715921 3.024383 2.501950 3.721251 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758776 2.487209 3.722256 1.400410 26 C 3.861038 6.236391 5.759126 10.320618 6.778025 27 C 4.886955 7.253004 6.586175 10.598150 7.418836 28 C 6.137008 8.538139 7.936203 11.945589 8.800213 29 C 6.574820 8.974264 8.560963 12.969373 9.574446 30 C 5.854361 8.178963 7.946965 12.751165 9.092726 31 C 4.506399 6.813581 6.585577 11.491149 7.752207 32 H 6.800957 8.037773 7.141599 9.013444 7.249277 33 H 5.688440 7.594400 7.199028 11.309742 8.077210 34 H 2.491257 4.247035 3.231132 7.128131 3.831417 35 H 2.120782 4.258902 4.328621 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818059 2.735077 2.724641 4.588616 2.160761 38 H 6.861918 5.068616 4.649496 2.673397 3.405637 39 H 6.185289 5.879514 4.636442 2.673570 3.405780 40 H 3.776134 4.027182 2.685651 4.597742 2.150614 41 H 4.925267 7.181242 6.338302 9.865993 6.985622 42 H 7.639986 10.041014 9.639101 13.994558 10.647901 43 H 6.488033 8.719352 8.630776 13.625232 9.850588 44 H 3.343483 5.070193 4.941643 9.816845 6.063083 45 H 2.571168 3.922951 3.505239 8.052852 4.428925 46 H 2.756831 4.791385 4.174444 8.554480 5.069058 47 H 2.695194 4.494821 4.396065 9.427226 5.581493 48 H 3.437664 5.711784 5.399367 10.229801 6.521292 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038530 9.087091 9.049381 7.956444 6.741380 27 C 8.739930 9.658215 9.424170 8.217731 7.125177 28 C 10.121828 11.044134 10.792506 9.567769 8.495636 29 C 10.855137 11.876509 11.753657 10.587266 9.435019 30 C 10.305335 11.424048 11.462461 10.392222 9.154400 31 C 8.942278 10.082103 10.176101 9.154764 7.887687 32 H 8.048596 8.503685 8.213390 7.426340 6.909909 33 H 9.088999 10.063259 10.127744 9.233079 8.166796 34 H 5.156325 6.042660 5.873928 4.757785 3.575256 35 H 6.798047 8.069637 8.394680 7.545859 6.169777 36 H 2.924927 4.245394 5.261081 5.279696 4.283395 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327995 9.131624 8.763890 7.502365 6.511049 42 H 11.934464 12.946254 12.797318 11.611574 10.479529 43 H 11.012975 12.183736 12.307890 11.286820 10.016993 44 H 7.009421 8.170174 8.489780 7.733010 6.498227 45 H 5.364030 6.455481 6.741320 6.028980 4.846441 46 H 6.425887 7.411569 7.280898 6.125731 4.894301 47 H 6.780948 7.934573 8.076216 7.110890 5.798625 48 H 7.825967 8.926844 8.916356 7.805750 6.523878 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535156 5.465442 6.248017 7.018891 7.073664 33 H 3.043404 3.535437 3.903473 3.882119 3.429777 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969541 5.021415 4.065669 36 H 7.287428 8.326975 9.605647 10.008362 9.166575 37 H 8.326505 9.166665 10.530563 11.147739 10.474229 38 H 10.060920 10.677044 12.063171 12.864123 12.365046 39 H 8.193341 8.272456 9.574444 10.688401 10.633606 40 H 5.932081 6.200092 7.551053 8.542417 8.354887 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457215 4.471213 5.688316 6.113555 5.417252 46 H 3.347725 3.694731 4.801093 5.517414 5.290678 47 H 4.007780 4.731279 5.657187 5.990699 5.436000 48 H 2.667944 3.178247 3.939115 4.281693 3.911769 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972791 4.165045 0.000000 34 H 4.434555 4.961685 4.921674 0.000000 35 H 2.796333 7.125313 4.721914 3.516439 0.000000 36 H 7.805318 8.858791 8.519161 5.287644 5.201733 37 H 9.092670 8.513462 9.254278 5.685263 6.805139 38 H 11.009527 9.271912 10.903601 7.066627 8.938740 39 H 9.468738 7.461985 9.518746 5.038202 8.088742 40 H 7.144418 6.516475 7.579749 2.784635 5.628428 41 H 3.371823 5.125748 4.123387 3.185477 4.516188 42 H 3.388289 7.777627 4.644124 6.937029 6.028220 43 H 2.134511 7.867174 3.943999 6.556891 4.533767 44 H 2.798987 5.164915 2.695689 3.630447 2.580871 45 H 4.098879 4.603509 3.799220 2.525213 3.094388 46 H 4.288913 7.318332 6.175775 2.625866 3.062903 47 H 4.442384 8.544996 6.759650 3.896190 2.514971 48 H 3.112260 7.776643 5.646741 3.726832 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305029 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294089 4.960020 4.302056 0.000000 40 H 4.753306 4.298054 4.959663 2.479336 0.000000 41 H 8.258016 8.867430 10.173444 7.452353 5.538432 42 H 11.070571 12.230828 13.938197 11.673738 9.567612 43 H 9.655043 11.096127 13.091490 11.582487 9.261820 44 H 5.956336 7.008654 8.972701 8.261533 6.070622 45 H 4.828803 5.473551 7.276873 6.600927 4.538095 46 H 5.804537 6.861499 8.438845 6.353877 4.009555 47 H 5.388534 6.969316 8.867975 7.527637 5.132997 48 H 6.710706 8.105679 9.918595 8.071339 5.681000 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505844 0.000000 45 H 4.552379 7.168954 6.066300 1.778141 0.000000 46 H 3.523214 6.480513 6.127469 4.755516 4.377109 47 H 4.896292 6.911282 6.020667 4.916137 4.848292 48 H 3.518204 5.184333 4.622911 4.442630 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990998260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000019 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2391 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000161 -0.000003091 -0.000001271 2 9 -0.000001037 -0.000001298 -0.000000258 3 9 0.000001067 0.000002999 0.000000942 4 8 0.000000531 0.000000893 0.000000249 5 7 -0.000002474 0.000001025 0.000000921 6 7 -0.000001785 0.000001264 0.000001363 7 7 -0.000003093 0.000001950 0.000001736 8 7 0.000000597 -0.000000845 -0.000000694 9 7 0.000001239 0.000001222 0.000000106 10 6 -0.000002650 0.000002518 0.000001772 11 6 -0.000002594 0.000001197 0.000001122 12 6 -0.000001258 -0.000000282 0.000000222 13 6 -0.000000261 -0.000000173 0.000000113 14 6 0.000000811 -0.000000908 -0.000000561 15 6 0.000001709 -0.000000892 -0.000000918 16 6 0.000000331 -0.000001598 -0.000000846 17 6 0.000000158 -0.000002747 -0.000001139 18 6 0.000000371 -0.000001608 -0.000000522 19 6 0.000001189 0.000000745 0.000000033 20 6 0.000000568 -0.000000940 -0.000000635 21 6 0.000000194 -0.000001533 -0.000000674 22 6 0.000000155 -0.000000902 -0.000000547 23 6 0.000001043 0.000000098 -0.000000133 24 6 0.000001294 0.000000842 -0.000000256 25 6 0.000001303 0.000000123 -0.000000282 26 6 0.000000157 0.000000431 0.000000015 27 6 0.000000478 0.000001487 0.000000634 28 6 0.000000531 0.000001958 0.000000571 29 6 0.000000220 0.000001244 0.000000421 30 6 -0.000000456 0.000000127 0.000000304 31 6 -0.000000442 -0.000000244 -0.000000088 32 1 -0.000002878 0.000002971 0.000002123 33 1 -0.000002544 0.000000906 0.000001177 34 1 0.000000487 0.000000580 0.000000056 35 1 0.000000158 -0.000001759 -0.000000769 36 1 -0.000000007 -0.000003421 -0.000001446 37 1 -0.000000329 -0.000002401 -0.000000877 38 1 -0.000000020 -0.000001394 -0.000000553 39 1 0.000001916 0.000001586 0.000000114 40 1 0.000001607 0.000000581 -0.000000229 41 1 0.000000858 0.000002126 0.000000621 42 1 0.000000169 0.000001587 0.000000620 43 1 -0.000000840 -0.000000418 0.000000063 44 1 -0.000001913 -0.000000929 0.000000174 45 1 -0.000001546 -0.000000611 0.000000220 46 1 0.000002387 -0.000000170 -0.000000746 47 1 0.000002406 -0.000001648 -0.000001383 48 1 0.000002032 -0.000000645 -0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000074 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= 6.37D-12 DEPred=-1.41D-11 R=-4.53D-01 Trust test=-4.53D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00231 0.00287 0.00346 0.00699 Eigenvalues --- 0.00800 0.00988 0.01276 0.01415 0.01643 Eigenvalues --- 0.01731 0.01814 0.01901 0.02093 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02201 Eigenvalues --- 0.02207 0.02213 0.02224 0.02234 0.02243 Eigenvalues --- 0.02259 0.02269 0.02275 0.02287 0.02394 Eigenvalues --- 0.02489 0.02565 0.02764 0.03603 0.04403 Eigenvalues --- 0.04749 0.04860 0.05152 0.05440 0.05554 Eigenvalues --- 0.05663 0.05737 0.05978 0.06717 0.07022 Eigenvalues --- 0.07830 0.08460 0.08754 0.09468 0.12725 Eigenvalues --- 0.14410 0.15510 0.15881 0.15970 0.15986 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16057 0.16204 0.17362 0.17828 Eigenvalues --- 0.18975 0.19739 0.21425 0.21808 0.22029 Eigenvalues --- 0.22639 0.22934 0.23248 0.23613 0.24044 Eigenvalues --- 0.24639 0.24742 0.24839 0.24932 0.25025 Eigenvalues --- 0.25153 0.25355 0.25880 0.25996 0.26735 Eigenvalues --- 0.28257 0.29371 0.30063 0.30450 0.31216 Eigenvalues --- 0.33247 0.33951 0.34332 0.34556 0.34588 Eigenvalues --- 0.34694 0.34745 0.34962 0.35409 0.35490 Eigenvalues --- 0.35501 0.35519 0.35544 0.35586 0.35647 Eigenvalues --- 0.35805 0.35919 0.36157 0.36240 0.37518 Eigenvalues --- 0.39038 0.39350 0.40277 0.42374 0.42551 Eigenvalues --- 0.43046 0.43837 0.45823 0.46057 0.46557 Eigenvalues --- 0.46851 0.46984 0.47045 0.47362 0.47682 Eigenvalues --- 0.48040 0.49373 0.50278 0.50686 0.52589 Eigenvalues --- 0.52979 0.53609 0.54130 0.56123 0.60115 Eigenvalues --- 0.64848 0.68264 1.30566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.07241948D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37762 0.62238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95446 0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92535 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10958 0.00000 -0.00000 0.00000 -0.00000 2.10958 A44 2.24737 0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.453759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.946528 6.664026 2 9 0 -2.012787 10.802621 2.890059 3 9 0 2.348998 9.531865 -0.058549 4 8 0 1.107088 8.410647 4.440561 5 7 0 1.134644 11.169491 5.058018 6 7 0 2.181896 10.899884 5.862980 7 7 0 2.704152 12.552660 4.414232 8 7 0 -0.482826 7.355908 6.490464 9 7 0 3.712390 4.226316 12.040521 10 6 0 3.095853 11.753463 5.441921 11 6 0 1.464713 12.150904 4.199218 12 6 0 -0.086669 10.392503 5.137516 13 6 0 -0.045094 9.172603 4.181972 14 6 0 -1.330090 8.307371 4.365556 15 6 0 -1.303016 7.078767 3.446445 16 6 0 -1.462946 7.860287 5.798197 17 6 0 -2.194772 7.255463 8.035239 18 6 0 -0.875927 7.013142 7.769422 19 6 0 2.938007 4.699483 11.321370 20 6 0 0.107563 6.424891 8.696866 21 6 0 -0.142880 6.373030 10.074341 22 6 0 0.779674 5.805121 10.938677 23 6 0 1.975805 5.286765 10.428238 24 6 0 2.242408 5.340784 9.055904 25 6 0 1.310245 5.907779 8.199576 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174498 9.354243 1.964881 28 6 0 1.264613 9.844109 0.671040 29 6 0 0.284942 10.642504 0.103249 30 6 0 -0.831514 10.958371 0.871053 31 6 0 -0.921438 10.467661 2.162811 32 1 0 4.075726 11.805764 5.894763 33 1 0 0.778447 12.534921 3.456757 34 1 0 0.975856 7.977035 5.303247 35 1 0 -2.195563 8.927406 4.118242 36 1 0 -2.751324 7.050721 8.937705 37 1 0 -1.056921 6.793922 10.479191 38 1 0 0.584570 5.768092 12.004349 39 1 0 3.171444 4.937888 8.668703 40 1 0 1.505890 5.947171 7.134302 41 1 0 1.965230 8.737809 2.372442 42 1 0 0.398079 11.004588 -0.911450 43 1 0 -1.631136 11.579042 0.484330 44 1 0 -0.934612 11.038091 4.903024 45 1 0 -0.171762 10.052254 6.171081 46 1 0 -0.414813 6.478778 3.655075 47 1 0 -2.190638 6.464197 3.610630 48 1 0 -1.282561 7.385409 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827341 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661087 4.226016 4.800152 0.000000 5 N 5.455122 3.839396 5.507788 2.827231 0.000000 6 N 5.986242 5.142284 6.079795 3.061828 1.348105 7 N 7.641721 5.256924 5.408983 4.439322 2.188829 8 N 2.555538 5.213782 7.459463 2.800429 4.383095 9 N 9.343929 12.639478 13.281385 9.058456 10.178792 10 C 7.259294 5.789154 5.979001 4.016507 2.082005 11 C 6.584655 3.952817 5.076406 3.765058 1.345234 12 C 4.072708 2.988175 5.802780 2.416310 1.449702 13 C 4.022274 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723138 3.831504 5.624933 2.927587 5.027263 16 C 1.734242 4.173358 7.185163 2.958234 4.271554 17 C 1.717015 6.252066 9.557052 5.015819 5.938726 18 C 2.539576 6.281782 8.832963 4.119063 5.354376 19 C 8.188856 11.525870 12.377456 8.029355 9.183828 20 C 3.984578 7.574920 9.556915 4.801917 6.066905 21 C 4.696791 8.644752 10.902437 6.119949 7.057024 22 C 6.071796 9.876897 11.717098 7.008672 7.967724 23 C 6.755481 10.156657 11.319578 6.809228 8.009574 24 C 6.293522 9.271245 10.032436 5.658127 7.154303 25 C 4.977549 7.949402 9.077975 4.520599 6.130729 26 C 5.240606 2.369373 3.620390 2.355542 2.962333 27 C 6.417433 3.621123 2.346331 2.650266 3.586672 28 C 7.575642 4.072362 1.343759 4.035953 4.584660 29 C 7.801407 3.615453 2.349474 4.946654 5.054646 30 C 6.868293 2.344365 3.607594 4.794837 4.630446 31 C 5.548467 1.353561 4.062746 3.678909 3.619705 32 H 8.064162 6.863274 6.602585 4.738601 3.123291 33 H 6.733438 3.333616 4.882863 4.252707 2.134318 34 H 4.167507 4.768585 5.749076 0.974407 3.205796 35 H 2.834126 2.249060 6.201934 3.358337 4.123154 36 H 2.452945 7.155153 10.634940 6.079559 6.864181 37 H 4.417867 8.635872 11.407918 6.615269 7.303265 38 H 6.771313 10.731404 12.759024 8.029135 8.816417 39 H 7.120633 9.729546 9.896765 5.847974 7.484548 40 H 4.918391 7.346433 8.080716 3.672056 5.632176 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833866 4.506055 2.588907 5.989595 6.016999 43 H 7.290951 2.556563 4.508561 5.760934 5.360587 44 H 4.095571 2.295634 6.137427 3.359446 2.079209 45 H 3.531106 3.836343 6.740424 2.706479 2.047883 46 H 4.207363 4.672728 5.545358 2.581722 5.135354 47 H 3.480985 4.401452 6.594070 3.918220 5.940726 48 H 4.619065 3.528799 4.881748 3.306429 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478196 6.440015 0.000000 9 N 9.221765 11.335997 7.628717 0.000000 10 C 1.319548 1.359518 5.765836 10.028938 0.000000 11 C 2.201706 1.320549 5.659920 11.372651 2.088753 12 C 2.435184 3.602513 3.347882 10.005309 3.474669 13 C 3.281580 4.363150 2.970038 10.017047 4.256037 14 C 4.614916 5.856616 2.477574 10.049214 5.711662 15 C 5.708343 6.852554 3.164739 10.351276 6.721960 16 C 4.746390 6.426385 1.301641 8.885746 6.005531 17 C 6.095550 8.072883 2.308068 7.753231 7.412693 18 C 5.300148 7.400035 1.381214 6.860127 6.607794 19 C 8.295222 10.461149 6.488170 1.157900 9.184306 20 C 5.688526 7.914087 2.466488 5.385958 6.922299 21 C 6.605494 8.850437 3.731727 4.830875 7.803702 22 C 7.327042 9.581298 4.877033 3.508206 8.423882 23 C 7.238174 9.460020 5.082547 2.596100 8.242333 24 C 6.411086 8.588916 4.250777 3.508679 7.410243 25 C 5.580374 7.773432 2.869363 4.832234 6.705601 26 C 3.969614 4.256902 4.434587 11.373173 4.567132 27 C 4.312660 4.309180 5.217372 11.586849 4.640870 28 C 5.377017 4.839422 6.565850 12.915739 5.455307 29 C 6.069529 5.299608 7.224105 13.979033 6.134890 30 C 5.831243 5.253266 6.684093 13.810309 6.078587 31 C 4.848583 4.749844 5.348267 12.569643 5.342703 32 H 2.099577 2.151986 6.398161 9.764752 1.080719 33 H 3.230004 2.150677 6.133218 12.301299 3.149908 34 H 3.211056 4.971287 1.980665 8.182138 4.333016 35 H 5.108515 6.102235 3.321221 10.943796 6.143110 36 H 6.971847 8.971920 3.350852 7.706123 8.278029 37 H 6.975548 9.170194 4.068828 5.637081 8.198577 38 H 8.161075 10.398695 5.836388 3.487354 9.230204 39 H 6.663083 8.735195 4.893386 3.488283 7.541213 40 H 5.157772 7.243417 2.520726 5.648095 6.253412 41 H 4.111614 4.389532 4.986054 10.811009 4.449065 42 H 7.006131 6.006445 8.299228 14.989436 6.942919 43 H 6.627997 5.931844 7.431495 14.702428 6.852193 44 H 3.263930 3.971579 4.035164 10.905906 4.128779 45 H 2.520537 4.196359 2.732955 9.136658 3.755408 46 H 5.582466 6.869957 2.968740 9.613693 6.583305 47 H 6.623251 7.853287 3.464855 10.531710 7.699152 48 H 6.029776 6.830699 4.169710 11.309393 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956815 2.518861 1.506650 2.483362 17 C 7.216109 4.762553 4.810843 3.914174 4.677978 18 C 6.679936 4.355449 4.268882 3.669822 4.344519 19 C 10.412460 8.933040 8.937489 8.922828 9.255362 20 C 7.406613 5.333727 5.287485 4.936682 5.475784 21 C 8.395549 6.366440 6.524353 6.143400 6.765573 22 C 9.282163 7.446348 7.594290 7.342907 7.879931 23 C 9.283227 7.636367 7.628867 7.537182 7.918798 24 C 8.400592 6.804280 6.608382 6.600208 6.859785 25 C 7.416423 5.607168 5.351370 5.237282 5.549108 26 C 3.205055 2.506499 1.523988 2.531164 3.006685 27 C 3.591351 3.568493 2.536906 3.623830 3.675717 28 C 4.220116 4.698522 3.806954 4.769014 4.684304 29 C 4.521514 5.054151 4.348047 5.121371 5.137975 30 C 4.215622 4.367803 3.843125 4.414513 4.680414 31 C 3.560053 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460523 5.181539 6.618163 7.567670 33 H 1.081516 2.857155 3.536854 4.810824 5.839710 34 H 4.345002 2.644033 1.931057 2.511130 3.073736 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138802 5.719207 5.868821 4.950113 5.679112 37 H 8.630988 6.513422 6.807120 6.304101 7.042813 38 H 10.121018 8.305970 8.554341 8.274359 8.861070 39 H 8.655450 7.268934 6.957706 7.080557 7.202508 40 H 6.863142 5.126829 4.639528 4.612947 4.771871 41 H 3.903440 3.820201 2.739498 3.875167 3.819337 42 H 5.345154 6.099149 5.430978 6.173196 6.107131 43 H 4.869465 5.044342 4.688180 5.085113 5.397616 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188675 46 H 6.000143 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024382 2.501949 3.721251 1.401016 22 C 5.973072 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455089 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236396 5.759127 10.320613 6.778024 27 C 4.886955 7.253007 6.586175 10.598144 7.418833 28 C 6.137008 8.538141 7.936203 11.945584 8.800211 29 C 6.574821 8.974268 8.560964 12.969368 9.574445 30 C 5.854363 8.178970 7.946968 12.751161 9.092725 31 C 4.506402 6.813589 6.585580 11.491145 7.752207 32 H 6.800956 8.037787 7.141600 9.013418 7.249268 33 H 5.688443 7.594419 7.199033 11.309728 8.077209 34 H 2.491257 4.247037 3.231131 7.128127 3.831414 35 H 2.120782 4.258903 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936477 37 H 4.818060 2.735074 2.724640 4.588616 2.160761 38 H 6.861919 5.068614 4.649495 2.673397 3.405637 39 H 6.185288 5.879516 4.636442 2.673570 3.405780 40 H 3.776133 4.027185 2.685652 4.597742 2.150615 41 H 4.925265 7.181242 6.338300 9.865987 6.985619 42 H 7.639987 10.041019 9.639102 13.994552 10.647900 43 H 6.488035 8.719360 8.630779 13.625228 9.850588 44 H 3.343488 5.070212 4.941650 9.816838 6.063084 45 H 2.571171 3.922970 3.505245 8.052844 4.428925 46 H 2.756832 4.791381 4.174449 8.554495 5.069067 47 H 2.695190 4.494806 4.396062 9.427234 5.581494 48 H 3.437664 5.711778 5.399368 10.229813 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038536 9.087095 9.049377 7.956433 6.741369 27 C 8.739935 9.658218 9.424165 8.217719 7.125164 28 C 10.121832 11.044137 10.792502 9.567757 8.495624 29 C 10.855142 11.876512 11.753653 10.587254 9.435008 30 C 10.305342 11.424052 11.462458 10.392212 9.154390 31 C 8.942285 10.082107 10.176099 9.154754 7.887678 32 H 8.048609 8.503690 8.213368 7.426293 6.909868 33 H 9.089013 10.063267 10.127733 9.233051 8.166771 34 H 5.156330 6.042662 5.873924 4.757773 3.575242 35 H 6.798048 8.069636 8.394678 7.545856 6.169775 36 H 2.924925 4.245392 5.261082 5.279698 4.283397 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327998 9.131626 8.763885 7.502352 6.511035 42 H 11.934470 12.946258 12.797314 11.611563 10.479519 43 H 11.012982 12.183741 12.307887 11.286810 10.016984 44 H 7.009433 8.170182 8.489775 7.732993 6.498211 45 H 5.364043 6.455489 6.741314 6.028961 4.846422 46 H 6.425893 7.411577 7.280912 6.125750 4.894318 47 H 6.780942 7.934571 8.076223 7.110904 5.798638 48 H 7.825970 8.926849 8.916367 7.805764 6.523891 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465443 6.248019 7.018893 7.073666 33 H 3.043399 3.535430 3.903466 3.882114 3.429774 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065671 36 H 7.287434 8.326978 9.605650 10.008368 9.166584 37 H 8.326517 9.166677 10.530574 11.147752 10.474243 38 H 10.060928 10.677051 12.063178 12.864131 12.365054 39 H 8.193324 8.272437 9.574425 10.688383 10.633589 40 H 5.932062 6.200071 7.551033 8.542399 8.354871 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347717 3.694721 4.801083 5.517404 5.290668 47 H 4.007779 4.731278 5.657186 5.990699 5.436000 48 H 2.667944 3.178250 3.939116 4.281690 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434556 4.961679 4.921669 0.000000 35 H 2.796335 7.125310 4.721913 3.516438 0.000000 36 H 7.805328 8.858812 8.519186 5.287647 5.201734 37 H 9.092683 8.513495 9.254309 5.685274 6.805140 38 H 11.009536 9.271930 10.903618 7.066633 8.938741 39 H 9.468722 7.461916 9.518704 5.038185 8.088739 40 H 7.144402 6.516412 7.579707 2.784609 5.628425 41 H 3.371822 5.125748 4.123379 3.185476 4.516189 42 H 3.388289 7.777629 4.644118 6.937029 6.028222 43 H 2.134511 7.867177 3.943998 6.556891 4.533769 44 H 2.798987 5.164916 2.695693 3.630445 2.580867 45 H 4.098879 4.603510 3.799222 2.525212 3.094382 46 H 4.288905 7.318328 6.175765 2.625872 3.062902 47 H 4.442383 8.544994 6.759648 3.896192 2.514974 48 H 3.112255 7.776646 5.646735 3.726841 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305023 0.000000 38 H 4.709313 2.464331 0.000000 39 H 6.294092 4.960020 4.302056 0.000000 40 H 4.753310 4.298055 4.959663 2.479336 0.000000 41 H 8.258016 8.867440 10.173450 7.452332 5.538409 42 H 11.070576 12.230840 13.938204 11.673720 9.567594 43 H 9.655053 11.096141 13.091498 11.582471 9.261805 44 H 5.956359 7.008679 8.972716 8.261508 6.070595 45 H 4.828825 5.473577 7.276888 6.600899 4.538063 46 H 5.804531 6.861500 8.438851 6.353900 4.009579 47 H 5.388516 6.969302 8.867968 7.527658 5.133021 48 H 6.710697 8.105678 9.918598 8.071357 5.681018 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523206 6.480502 6.127459 4.755513 4.377110 47 H 4.896291 6.911282 6.020667 4.916136 4.848291 48 H 3.518210 5.184330 4.622904 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991287694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000002 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3147 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000061 -0.000003001 -0.000001295 2 9 -0.000000993 -0.000001340 -0.000000264 3 9 0.000001064 0.000003009 0.000000964 4 8 0.000000441 0.000000891 0.000000222 5 7 -0.000002024 0.000000770 0.000000888 6 7 -0.000002069 0.000001409 0.000001239 7 7 -0.000003058 0.000002236 0.000001779 8 7 0.000000609 -0.000000993 -0.000000489 9 7 0.000001250 0.000001222 0.000000125 10 6 -0.000002694 0.000002259 0.000001777 11 6 -0.000002541 0.000001294 0.000001225 12 6 -0.000001480 -0.000000291 0.000000307 13 6 -0.000000053 0.000000007 0.000000057 14 6 0.000000552 -0.000001176 -0.000000646 15 6 0.000001913 -0.000000878 -0.000000935 16 6 0.000000382 -0.000001514 -0.000000834 17 6 0.000000265 -0.000002715 -0.000001199 18 6 0.000000450 -0.000001591 -0.000000703 19 6 0.000001372 0.000000606 0.000000216 20 6 0.000000615 -0.000000961 -0.000000631 21 6 0.000000198 -0.000001491 -0.000000783 22 6 0.000000175 -0.000000868 -0.000000441 23 6 0.000000842 0.000000230 -0.000000332 24 6 0.000001399 0.000000727 -0.000000292 25 6 0.000001114 0.000000183 -0.000000241 26 6 0.000000000 0.000000404 0.000000211 27 6 0.000000569 0.000001537 0.000000459 28 6 0.000000591 0.000001925 0.000000625 29 6 0.000000109 0.000001242 0.000000507 30 6 -0.000000404 0.000000140 0.000000150 31 6 -0.000000520 -0.000000209 0.000000029 32 1 -0.000002867 0.000003004 0.000002101 33 1 -0.000002617 0.000000839 0.000001139 34 1 0.000000499 0.000000569 0.000000098 35 1 0.000000124 -0.000001763 -0.000000788 36 1 0.000000004 -0.000003393 -0.000001443 37 1 -0.000000299 -0.000002362 -0.000000889 38 1 0.000000030 -0.000001370 -0.000000548 39 1 0.000001875 0.000001548 0.000000138 40 1 0.000001562 0.000000547 -0.000000201 41 1 0.000000899 0.000002098 0.000000626 42 1 0.000000161 0.000001588 0.000000625 43 1 -0.000000798 -0.000000438 0.000000054 44 1 -0.000001889 -0.000000911 0.000000156 45 1 -0.000001512 -0.000000596 0.000000195 46 1 0.000002326 -0.000000185 -0.000000752 47 1 0.000002354 -0.000001643 -0.000001373 48 1 0.000002013 -0.000000598 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 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 0.000000337 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 52 DE= -8.64D-12 DEPred=-2.45D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00259 0.00336 0.00408 0.00692 Eigenvalues --- 0.00793 0.01006 0.01291 0.01336 0.01645 Eigenvalues --- 0.01730 0.01812 0.01903 0.02096 0.02103 Eigenvalues --- 0.02151 0.02160 0.02195 0.02196 0.02200 Eigenvalues --- 0.02209 0.02213 0.02225 0.02234 0.02243 Eigenvalues --- 0.02255 0.02269 0.02270 0.02289 0.02397 Eigenvalues --- 0.02490 0.02570 0.02763 0.03570 0.04416 Eigenvalues --- 0.04721 0.04901 0.05137 0.05435 0.05558 Eigenvalues --- 0.05662 0.05689 0.05965 0.06732 0.07010 Eigenvalues --- 0.07827 0.08494 0.08734 0.09460 0.12750 Eigenvalues --- 0.14737 0.15577 0.15816 0.15968 0.15986 Eigenvalues --- 0.16001 0.16003 0.16003 0.16006 0.16011 Eigenvalues --- 0.16021 0.16045 0.16193 0.17489 0.17767 Eigenvalues --- 0.19055 0.19553 0.21436 0.21946 0.22030 Eigenvalues --- 0.22873 0.22928 0.23255 0.23589 0.24067 Eigenvalues --- 0.24639 0.24801 0.24837 0.24944 0.25040 Eigenvalues --- 0.25165 0.25311 0.25795 0.25962 0.26989 Eigenvalues --- 0.28130 0.29402 0.30070 0.30482 0.31215 Eigenvalues --- 0.33238 0.33927 0.34354 0.34556 0.34588 Eigenvalues --- 0.34681 0.34744 0.34944 0.35405 0.35488 Eigenvalues --- 0.35494 0.35519 0.35542 0.35585 0.35645 Eigenvalues --- 0.35806 0.35934 0.36155 0.36240 0.37353 Eigenvalues --- 0.39089 0.39335 0.40255 0.42435 0.42556 Eigenvalues --- 0.43079 0.43878 0.45826 0.45997 0.46566 Eigenvalues --- 0.46841 0.46988 0.47037 0.47440 0.47653 Eigenvalues --- 0.48035 0.49393 0.50199 0.50451 0.52512 Eigenvalues --- 0.53111 0.53611 0.54144 0.56117 0.60098 Eigenvalues --- 0.64866 0.68320 1.30620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.15964473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29835543D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.528289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963095 7.946571 6.664038 2 9 0 -2.012792 10.802605 2.890052 3 9 0 2.349010 9.531879 -0.058544 4 8 0 1.107096 8.410655 4.440564 5 7 0 1.134631 11.169502 5.058013 6 7 0 2.181886 10.899906 5.862975 7 7 0 2.704121 12.552694 4.414232 8 7 0 -0.482822 7.355896 6.490461 9 7 0 3.712373 4.226269 12.040514 10 6 0 3.095832 11.753498 5.441918 11 6 0 1.464687 12.150923 4.199216 12 6 0 -0.086676 10.392503 5.137513 13 6 0 -0.045090 9.172603 4.181971 14 6 0 -1.330081 8.307361 4.365553 15 6 0 -1.302992 7.078753 3.446450 16 6 0 -1.462939 7.860288 5.798197 17 6 0 -2.194758 7.255505 8.035251 18 6 0 -0.875921 7.013152 7.769426 19 6 0 2.937995 4.699445 11.321365 20 6 0 0.107564 6.424889 8.696868 21 6 0 -0.142863 6.373056 10.074346 22 6 0 0.779686 5.805135 10.938680 23 6 0 1.975797 5.286739 10.428234 24 6 0 2.242384 5.340729 9.055896 25 6 0 1.310226 5.907736 8.199571 26 6 0 0.060312 9.664761 2.743496 27 6 0 1.174506 9.354250 1.964883 28 6 0 1.264620 9.844115 0.671042 29 6 0 0.284944 10.642502 0.103248 30 6 0 -0.831516 10.958361 0.871049 31 6 0 -0.921439 10.467652 2.162807 32 1 0 4.075705 11.805810 5.894761 33 1 0 0.778416 12.534933 3.456757 34 1 0 0.975863 7.977038 5.303248 35 1 0 -2.195557 8.927388 4.118231 36 1 0 -2.751306 7.050783 8.937724 37 1 0 -1.056888 6.793979 10.479201 38 1 0 0.584594 5.768128 12.004355 39 1 0 3.171404 4.937802 8.668690 40 1 0 1.505859 5.947106 7.134294 41 1 0 1.965242 8.737823 2.372446 42 1 0 0.398081 11.004586 -0.911452 43 1 0 -1.631141 11.579026 0.484323 44 1 0 -0.934624 11.038085 4.903022 45 1 0 -0.171763 10.052255 6.171079 46 1 0 -0.414789 6.478768 3.655091 47 1 0 -2.190613 6.464180 3.610629 48 1 0 -1.282528 7.385389 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827316 0.000000 3 F 8.713482 5.416112 0.000000 4 O 4.661079 4.226016 4.800153 0.000000 5 N 5.455086 3.839393 5.507783 2.827232 0.000000 6 N 5.986211 5.142281 6.079787 3.061829 1.348105 7 N 7.641684 5.256919 5.408988 4.439332 2.188829 8 N 2.555538 5.213784 7.459467 2.800434 4.383110 9 N 9.343929 12.639488 13.281395 9.058465 10.178829 10 C 7.259261 5.789150 5.978998 4.016514 2.082005 11 C 6.584616 3.952813 5.076410 3.765066 1.345234 12 C 4.072671 2.988175 5.802779 2.416310 1.449703 13 C 4.022259 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882838 2.440518 3.840073 15 C 3.723161 3.831510 5.624938 2.927584 5.027263 16 C 1.734242 4.173352 7.185164 2.958234 4.271550 17 C 1.717015 6.252048 9.557051 5.015813 5.938700 18 C 2.539577 6.281777 8.832965 4.119064 5.354374 19 C 8.188857 11.525878 12.377465 8.029364 9.183862 20 C 3.984578 7.574920 9.556919 4.801922 6.066917 21 C 4.696792 8.644745 10.902433 6.119943 7.057017 22 C 6.071797 9.876894 11.717096 7.008669 7.967726 23 C 6.755481 10.156663 11.319585 6.809235 8.009603 24 C 6.293521 9.271259 10.032454 5.658146 7.154354 25 C 4.977548 7.949413 9.077992 4.520619 6.130775 26 C 5.240593 2.369373 3.620390 2.355542 2.962330 27 C 6.417426 3.621123 2.346331 2.650267 3.586668 28 C 7.575636 4.072363 1.343759 4.035954 4.584655 29 C 7.801396 3.615453 2.349474 4.946655 5.054641 30 C 6.868277 2.344365 3.607595 4.794837 4.630441 31 C 5.548449 1.353561 4.062747 3.678909 3.619701 32 H 8.064131 6.863271 6.602580 4.738608 3.123291 33 H 6.733396 3.333610 4.882871 4.252714 2.134318 34 H 4.167502 4.768584 5.749076 0.974407 3.205803 35 H 2.834122 2.249059 6.201931 3.358337 4.123157 36 H 2.452945 7.155132 10.634938 6.079553 6.864147 37 H 4.417868 8.635856 11.407905 6.615255 7.303235 38 H 6.771314 10.731397 12.759017 8.029127 8.816408 39 H 7.120632 9.729566 9.896792 5.848002 7.484619 40 H 4.918389 7.346452 8.080743 3.672092 5.632244 41 H 6.582731 4.511762 2.586023 2.262867 3.716887 42 H 8.833855 4.506055 2.588908 5.989596 6.016994 43 H 7.290933 2.556564 4.508560 5.760934 5.360583 44 H 4.095526 2.295636 6.137429 3.359446 2.079209 45 H 3.531069 3.836346 6.740422 2.706477 2.047883 46 H 4.207382 4.672736 5.545373 2.581722 5.135356 47 H 3.481022 4.401452 6.594072 3.918219 5.940726 48 H 4.619086 3.528808 4.881747 3.306420 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478216 6.440034 0.000000 9 N 9.221812 11.336053 7.628717 0.000000 10 C 1.319547 1.359518 5.765857 10.028996 0.000000 11 C 2.201706 1.320549 5.659936 11.372695 2.088753 12 C 2.435184 3.602514 3.347892 10.005331 3.474669 13 C 3.281580 4.363154 2.970044 10.017058 4.256040 14 C 4.614918 5.856621 2.477573 10.049213 5.711666 15 C 5.708343 6.852560 3.164726 10.351255 6.721963 16 C 4.746390 6.426384 1.301641 8.885746 6.005532 17 C 6.095528 8.072856 2.308068 7.753231 7.412669 18 C 5.300151 7.400037 1.381214 6.860128 6.607798 19 C 8.295266 10.461200 6.488170 1.157900 9.184360 20 C 5.688545 7.914106 2.466488 5.385958 6.922320 21 C 6.605489 8.850431 3.731726 4.830876 7.803698 22 C 7.327049 9.581306 4.877032 3.508207 8.423891 23 C 7.238212 9.460062 5.082547 2.596101 8.242378 24 C 6.411151 8.588986 4.250777 3.508679 7.410318 25 C 5.580433 7.773493 2.869364 4.832234 6.705667 26 C 3.969610 4.256905 4.434591 11.373183 4.567131 27 C 4.312654 4.309186 5.217376 11.586859 4.640869 28 C 5.377010 4.839425 6.565853 12.915750 5.455304 29 C 6.069522 5.299607 7.224108 13.979043 6.134884 30 C 5.831237 5.253263 6.684095 13.810320 6.078581 31 C 4.848578 4.749842 5.348270 12.569653 5.342700 32 H 2.099577 2.151986 6.398184 9.764822 1.080719 33 H 3.230003 2.150677 6.133229 12.301337 3.149908 34 H 3.211065 4.971302 1.980671 8.182146 4.333030 35 H 5.108519 6.102238 3.321223 10.943799 6.143114 36 H 6.971816 8.971883 3.350852 7.706123 8.277996 37 H 6.975517 9.170160 4.068826 5.637081 8.198545 38 H 8.161068 10.398687 5.836387 3.487354 9.230197 39 H 6.663173 8.735293 4.893387 3.488284 7.541318 40 H 5.157857 7.243504 2.520727 5.648096 6.253506 41 H 4.111609 4.389542 4.986059 10.811018 4.449066 42 H 7.006124 6.006444 8.299231 14.989447 6.942913 43 H 6.627991 5.931839 7.431497 14.702439 6.852187 44 H 3.263930 3.971577 4.035170 10.905926 4.128778 45 H 2.520537 4.196357 2.732968 9.136679 3.755407 46 H 5.582467 6.869969 2.968721 9.613664 6.583311 47 H 6.623252 7.853292 3.464843 10.531688 7.699156 48 H 6.029770 6.830702 4.169698 11.309369 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339178 1.550144 0.000000 14 C 4.755140 2.547508 1.559983 0.000000 15 C 5.826972 3.914085 2.550984 1.534589 0.000000 16 C 5.434820 2.956808 2.518859 1.506650 2.483363 17 C 7.216081 4.762526 4.810832 3.914174 4.677990 18 C 6.679935 4.355444 4.268881 3.669822 4.344516 19 C 10.412500 8.933060 8.937498 8.922827 9.255342 20 C 7.406626 5.333732 5.287488 4.936681 5.475774 21 C 8.395541 6.366430 6.524347 6.143398 6.765568 22 C 9.282167 7.446346 7.594288 7.342905 7.879921 23 C 9.283260 7.636383 7.628875 7.537181 7.918780 24 C 8.400648 6.804313 6.608400 6.600207 6.859760 25 C 7.416473 5.607198 5.351387 5.237281 5.549085 26 C 3.205057 2.506498 1.523988 2.531165 3.006689 27 C 3.591355 3.568492 2.536906 3.623831 3.675720 28 C 4.220119 4.698521 3.806953 4.769015 4.684309 29 C 4.521514 5.054150 4.348047 5.121371 5.137981 30 C 4.215620 4.367803 3.843124 4.414513 4.680421 31 C 3.560051 3.090527 2.553852 3.112223 3.643893 32 H 3.132314 4.460524 5.181542 6.618168 7.567673 33 H 1.081516 2.857154 3.536857 4.810824 5.839714 34 H 4.345014 2.644037 1.931058 2.511128 3.073727 35 H 4.878024 2.762767 2.165341 1.093001 2.159957 36 H 8.138764 5.719174 5.868809 4.950113 5.679128 37 H 8.630955 6.513395 6.807106 6.304098 7.042816 38 H 10.121009 8.305959 8.554335 8.274357 8.861064 39 H 8.655530 7.268979 6.957731 7.080557 7.202477 40 H 6.863214 5.126876 4.639556 4.612947 4.771840 41 H 3.903447 3.820200 2.739498 3.875168 3.819339 42 H 5.345153 6.099148 5.430977 6.173195 6.107137 43 H 4.869461 5.044342 4.688180 5.085113 5.397623 44 H 2.736867 1.091228 2.188882 2.811069 4.234809 45 H 3.312192 1.091452 2.178620 2.765191 4.188675 46 H 6.000154 4.197923 2.769662 2.164779 1.091978 47 H 6.785772 4.710589 3.502179 2.169733 1.092029 48 H 5.787995 4.239837 2.811931 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501950 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939262 3.765080 2.455090 2.421107 25 C 4.155659 3.758776 2.487209 3.722257 1.400410 26 C 3.861037 6.236388 5.759126 10.320622 6.778026 27 C 4.886955 7.253002 6.586176 10.598153 7.418837 28 C 6.137008 8.538137 7.936204 11.945593 8.800214 29 C 6.574820 8.974261 8.560963 12.969378 9.574447 30 C 5.854360 8.178959 7.946965 12.751170 9.092727 31 C 4.506398 6.813577 6.585576 11.491154 7.752208 32 H 6.800959 8.037766 7.141606 9.013481 7.249294 33 H 5.688437 7.594388 7.199028 11.309761 8.077217 34 H 2.491257 4.247033 3.231132 7.128135 3.831419 35 H 2.120782 4.258902 4.328622 9.803774 5.703577 36 H 3.488814 1.079868 2.209844 6.601415 2.936477 37 H 4.818059 2.735076 2.724641 4.588616 2.160761 38 H 6.861919 5.068616 4.649496 2.673397 3.405637 39 H 6.185289 5.879514 4.636442 2.673570 3.405780 40 H 3.776133 4.027182 2.685651 4.597742 2.150614 41 H 4.925267 7.181241 6.338303 9.865996 6.985624 42 H 7.639986 10.041012 9.639101 13.994562 10.647903 43 H 6.488031 8.719347 8.630775 13.625238 9.850590 44 H 3.343478 5.070179 4.941640 9.816856 6.063085 45 H 2.571166 3.922940 3.505239 8.052864 4.428930 46 H 2.756831 4.791389 4.174441 8.554466 5.069050 47 H 2.695195 4.494829 4.396064 9.427213 5.581486 48 H 3.437665 5.711788 5.399365 10.229791 6.521287 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038530 9.087092 9.049384 7.956449 6.741385 27 C 8.739930 9.658216 9.424173 8.217736 7.125181 28 C 10.121827 11.044135 10.792509 9.567774 8.495641 29 C 10.855137 11.876510 11.753660 10.587270 9.435023 30 C 10.305336 11.424049 11.462465 10.392227 9.154403 31 C 8.942278 10.082105 10.176105 9.154769 7.887691 32 H 8.048607 8.503703 8.213421 7.426380 6.909942 33 H 9.089002 10.063267 10.127760 9.233100 8.166813 34 H 5.156325 6.042660 5.873931 4.757791 3.575262 35 H 6.798049 8.069638 8.394681 7.545859 6.169777 36 H 2.924927 4.245394 5.261081 5.279697 4.283395 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327994 9.131624 8.763892 7.502370 6.511053 42 H 11.934464 12.946256 12.797321 11.611579 10.479533 43 H 11.012976 12.183738 12.307894 11.286825 10.016996 44 H 7.009420 8.170177 8.489788 7.733021 6.498235 45 H 5.364032 6.455486 6.741330 6.028993 4.846453 46 H 6.425881 7.411560 7.280886 6.125716 4.894287 47 H 6.780945 7.934566 8.076204 7.110875 5.798611 48 H 7.825963 8.926838 8.916347 7.805738 6.523868 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535155 5.465441 6.248014 7.018887 7.073660 33 H 3.043403 3.535438 3.903473 3.882117 3.429773 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742729 4.021995 4.969540 5.021414 4.065667 36 H 7.287423 8.326973 9.605645 10.008359 9.166570 37 H 8.326503 9.166663 10.530561 11.147738 10.474228 38 H 10.060921 10.677044 12.063171 12.864123 12.365047 39 H 8.193348 8.272463 9.574451 10.688408 10.633612 40 H 5.932088 6.200099 7.551060 8.542423 8.354893 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968064 4.034079 45 H 3.457215 4.471213 5.688315 6.113555 5.417252 46 H 3.347727 3.694734 4.801097 5.517418 5.290681 47 H 4.007780 4.731280 5.657188 5.990700 5.436001 48 H 2.667945 3.178248 3.939116 4.281695 3.911772 31 32 33 34 35 31 C 0.000000 32 H 6.378840 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961693 4.921678 0.000000 35 H 2.796332 7.125314 4.721911 3.516438 0.000000 36 H 7.805313 8.858781 8.519146 5.287642 5.201732 37 H 9.092669 8.513463 9.254275 5.685261 6.805141 38 H 11.009529 9.271925 10.903607 7.066626 8.938742 39 H 9.468744 7.462036 9.518773 5.038210 8.088742 40 H 7.144424 6.516514 7.579770 2.784645 5.628427 41 H 3.371823 5.125749 4.123388 3.185477 4.516188 42 H 3.388288 7.777622 4.644121 6.937029 6.028218 43 H 2.134511 7.867170 3.943994 6.556891 4.533766 44 H 2.798990 5.164915 2.695690 3.630447 2.580870 45 H 4.098880 4.603509 3.799220 2.525214 3.094391 46 H 4.288916 7.318336 6.175776 2.625861 3.062903 47 H 4.442384 8.544999 6.759649 3.896187 2.514971 48 H 3.112262 7.776644 5.646740 3.726827 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305028 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753306 4.298054 4.959663 2.479336 0.000000 41 H 8.258015 8.867427 10.173443 7.452360 5.538440 42 H 11.070567 12.230826 13.938197 11.673744 9.567617 43 H 9.655037 11.096126 13.091491 11.582494 9.261825 44 H 5.956319 7.008649 8.972703 8.261548 6.070634 45 H 4.828789 5.473548 7.276876 6.600944 4.538111 46 H 5.804543 6.861495 8.438837 6.353859 4.009539 47 H 5.388545 6.969317 8.867970 7.527618 5.132980 48 H 6.710712 8.105679 9.918590 8.071325 5.680988 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965344 4.505846 0.000000 45 H 4.552377 7.168954 6.066301 1.778141 0.000000 46 H 3.523217 6.480517 6.127472 4.755515 4.377107 47 H 4.896293 6.911284 6.020668 4.916136 4.848293 48 H 3.518203 5.184335 4.622914 4.442631 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359464 0.0722532 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989340019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000015 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3024 2459. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000104 -0.000003110 -0.000001257 2 9 -0.000001019 -0.000001274 -0.000000253 3 9 0.000001101 0.000002990 0.000000920 4 8 0.000000527 0.000000898 0.000000293 5 7 -0.000002547 0.000000855 0.000000951 6 7 -0.000001933 0.000001436 0.000001303 7 7 -0.000002895 0.000001954 0.000001836 8 7 0.000000586 -0.000000767 -0.000000773 9 7 0.000001213 0.000001247 0.000000073 10 6 -0.000002546 0.000002535 0.000001640 11 6 -0.000002677 0.000001110 0.000001309 12 6 -0.000001117 -0.000000268 0.000000170 13 6 -0.000000361 -0.000000159 0.000000080 14 6 0.000000833 -0.000000841 -0.000000562 15 6 0.000001711 -0.000000862 -0.000000872 16 6 0.000000478 -0.000001741 -0.000000707 17 6 0.000000015 -0.000002770 -0.000001109 18 6 0.000000404 -0.000001517 -0.000000766 19 6 0.000001062 0.000000813 -0.000000071 20 6 0.000000583 -0.000000968 -0.000000531 21 6 0.000000186 -0.000001533 -0.000000625 22 6 0.000000329 -0.000000987 -0.000000593 23 6 0.000001072 0.000000079 -0.000000071 24 6 0.000001288 0.000000823 -0.000000095 25 6 0.000001360 0.000000083 -0.000000330 26 6 0.000000127 0.000000447 -0.000000012 27 6 0.000000464 0.000001481 0.000000661 28 6 0.000000481 0.000001973 0.000000586 29 6 0.000000233 0.000001252 0.000000405 30 6 -0.000000458 0.000000109 0.000000346 31 6 -0.000000404 -0.000000279 -0.000000096 32 1 -0.000002886 0.000002968 0.000002111 33 1 -0.000002590 0.000000943 0.000001114 34 1 0.000000493 0.000000555 0.000000044 35 1 0.000000162 -0.000001771 -0.000000778 36 1 -0.000000006 -0.000003425 -0.000001419 37 1 -0.000000345 -0.000002386 -0.000000893 38 1 -0.000000021 -0.000001394 -0.000000573 39 1 0.000001894 0.000001608 0.000000120 40 1 0.000001587 0.000000601 -0.000000237 41 1 0.000000861 0.000002124 0.000000615 42 1 0.000000170 0.000001587 0.000000621 43 1 -0.000000838 -0.000000415 0.000000063 44 1 -0.000001941 -0.000000920 0.000000145 45 1 -0.000001559 -0.000000610 0.000000219 46 1 0.000002390 -0.000000171 -0.000000745 47 1 0.000002395 -0.000001661 -0.000001382 48 1 0.000002033 -0.000000643 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000084 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 53 DE= 5.09D-11 DEPred=-9.53D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00225 0.00287 0.00346 0.00697 Eigenvalues --- 0.00796 0.00988 0.01272 0.01426 0.01643 Eigenvalues --- 0.01734 0.01815 0.01901 0.02090 0.02101 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02202 Eigenvalues --- 0.02206 0.02213 0.02225 0.02234 0.02243 Eigenvalues --- 0.02260 0.02268 0.02275 0.02288 0.02393 Eigenvalues --- 0.02490 0.02565 0.02764 0.03594 0.04403 Eigenvalues --- 0.04772 0.04855 0.05150 0.05445 0.05550 Eigenvalues --- 0.05663 0.05746 0.05987 0.06715 0.07027 Eigenvalues --- 0.07858 0.08452 0.08766 0.09474 0.12713 Eigenvalues --- 0.14259 0.15482 0.15888 0.15971 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16025 0.16062 0.16211 0.17367 0.17820 Eigenvalues --- 0.18979 0.19789 0.21374 0.21782 0.22027 Eigenvalues --- 0.22636 0.22930 0.23259 0.23636 0.24036 Eigenvalues --- 0.24643 0.24733 0.24840 0.24912 0.25031 Eigenvalues --- 0.25148 0.25351 0.25881 0.25991 0.26597 Eigenvalues --- 0.28380 0.29375 0.30059 0.30435 0.31244 Eigenvalues --- 0.33244 0.33950 0.34311 0.34555 0.34590 Eigenvalues --- 0.34698 0.34744 0.34979 0.35417 0.35490 Eigenvalues --- 0.35506 0.35519 0.35547 0.35587 0.35646 Eigenvalues --- 0.35810 0.35938 0.36172 0.36248 0.37492 Eigenvalues --- 0.38991 0.39387 0.40156 0.42362 0.42556 Eigenvalues --- 0.43048 0.43819 0.45824 0.46047 0.46546 Eigenvalues --- 0.46912 0.46998 0.47094 0.47367 0.47682 Eigenvalues --- 0.48043 0.49408 0.50278 0.50839 0.52477 Eigenvalues --- 0.52971 0.53603 0.54151 0.56127 0.60088 Eigenvalues --- 0.64882 0.68352 1.30598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.43496757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28003 0.71997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45975 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0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.228061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.946540 6.664030 2 9 0 -2.012788 10.802617 2.890056 3 9 0 2.349002 9.531867 -0.058547 4 8 0 1.107090 8.410650 4.440563 5 7 0 1.134640 11.169495 5.058017 6 7 0 2.181893 10.899892 5.862979 7 7 0 2.704143 12.552670 4.414230 8 7 0 -0.482825 7.355906 6.490464 9 7 0 3.712385 4.226300 12.040518 10 6 0 3.095847 11.753474 5.441919 11 6 0 1.464705 12.150910 4.199216 12 6 0 -0.086671 10.392504 5.137515 13 6 0 -0.045092 9.172604 4.181972 14 6 0 -1.330087 8.307369 4.365556 15 6 0 -1.303009 7.078764 3.446447 16 6 0 -1.462944 7.860288 5.798197 17 6 0 -2.194768 7.255475 8.035243 18 6 0 -0.875925 7.013145 7.769423 19 6 0 2.938004 4.699470 11.321368 20 6 0 0.107563 6.424890 8.696867 21 6 0 -0.142875 6.373037 10.074342 22 6 0 0.779677 5.805124 10.938678 23 6 0 1.975803 5.286756 10.428236 24 6 0 2.242401 5.340768 9.055901 25 6 0 1.310239 5.907766 8.199574 26 6 0 0.060310 9.664761 2.743497 27 6 0 1.174500 9.354244 1.964882 28 6 0 1.264615 9.844110 0.671041 29 6 0 0.284943 10.642502 0.103248 30 6 0 -0.831514 10.958367 0.871052 31 6 0 -0.921438 10.467658 2.162810 32 1 0 4.075720 11.805779 5.894762 33 1 0 0.778438 12.534925 3.456756 34 1 0 0.975858 7.977036 5.303248 35 1 0 -2.195561 8.927402 4.118239 36 1 0 -2.751319 7.050737 8.937710 37 1 0 -1.056912 6.793937 10.479194 38 1 0 0.584577 5.768101 12.004350 39 1 0 3.171432 4.937863 8.668698 40 1 0 1.505881 5.947153 7.134299 41 1 0 1.965234 8.737813 2.372444 42 1 0 0.398080 11.004586 -0.911451 43 1 0 -1.631137 11.579036 0.484328 44 1 0 -0.934616 11.038090 4.903023 45 1 0 -0.171763 10.052256 6.171081 46 1 0 -0.414806 6.478776 3.655080 47 1 0 -2.190630 6.464192 3.610631 48 1 0 -1.282552 7.385403 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827334 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661085 4.226016 4.800152 0.000000 5 N 5.455112 3.839395 5.507788 2.827231 0.000000 6 N 5.986234 5.142283 6.079793 3.061828 1.348105 7 N 7.641711 5.256921 5.408984 4.439324 2.188829 8 N 2.555538 5.213783 7.459463 2.800430 4.383100 9 N 9.343929 12.639482 13.281387 9.058458 10.178804 10 C 7.259285 5.789152 5.979000 4.016509 2.082005 11 C 6.584645 3.952815 5.076407 3.765060 1.345234 12 C 4.072698 2.988175 5.802780 2.416310 1.449703 13 C 4.022270 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723144 3.831506 5.624934 2.927587 5.027263 16 C 1.734242 4.173357 7.185163 2.958234 4.271553 17 C 1.717015 6.252062 9.557052 5.015817 5.938720 18 C 2.539576 6.281781 8.832963 4.119064 5.354377 19 C 8.188856 11.525873 12.377457 8.029357 9.183840 20 C 3.984578 7.574921 9.556915 4.801918 6.066910 21 C 4.696791 8.644751 10.902436 6.119947 7.057024 22 C 6.071796 9.876897 11.717097 7.008671 7.967726 23 C 6.755481 10.156659 11.319579 6.809229 8.009584 24 C 6.293521 9.271249 10.032440 5.658132 7.154319 25 C 4.977548 7.949405 9.077979 4.520604 6.130743 26 C 5.240603 2.369373 3.620390 2.355542 2.962332 27 C 6.417431 3.621123 2.346331 2.650266 3.586671 28 C 7.575641 4.072362 1.343759 4.035953 4.584659 29 C 7.801404 3.615453 2.349474 4.946655 5.054645 30 C 6.868289 2.344365 3.607594 4.794837 4.630444 31 C 5.548462 1.353561 4.062746 3.678909 3.619704 32 H 8.064154 6.863273 6.602584 4.738603 3.123291 33 H 6.733427 3.333614 4.882866 4.252709 2.134318 34 H 4.167506 4.768585 5.749076 0.974407 3.205799 35 H 2.834126 2.249060 6.201933 3.358337 4.123155 36 H 2.452945 7.155148 10.634939 6.079558 6.864173 37 H 4.417867 8.635868 11.407914 6.615265 7.303258 38 H 6.771313 10.731403 12.759021 8.029132 8.816416 39 H 7.120632 9.729552 9.896771 5.847981 7.484570 40 H 4.918390 7.346439 8.080722 3.672066 5.632196 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833863 4.506055 2.588907 5.989595 6.016998 43 H 7.290946 2.556563 4.508561 5.760934 5.360586 44 H 4.095559 2.295634 6.137428 3.359446 2.079209 45 H 3.531096 3.836344 6.740424 2.706478 2.047883 46 H 4.207369 4.672730 5.545361 2.581722 5.135354 47 H 3.480994 4.401452 6.594070 3.918219 5.940726 48 H 4.619071 3.528801 4.881748 3.306428 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478203 6.440020 0.000000 9 N 9.221780 11.336016 7.628717 0.000000 10 C 1.319548 1.359518 5.765843 10.028957 0.000000 11 C 2.201706 1.320549 5.659925 11.372665 2.088753 12 C 2.435184 3.602513 3.347885 10.005316 3.474669 13 C 3.281580 4.363150 2.970040 10.017051 4.256038 14 C 4.614917 5.856617 2.477573 10.049214 5.711663 15 C 5.708343 6.852555 3.164735 10.351270 6.721961 16 C 4.746391 6.426385 1.301641 8.885746 6.005532 17 C 6.095545 8.072876 2.308068 7.753231 7.412687 18 C 5.300150 7.400037 1.381214 6.860127 6.607797 19 C 8.295237 10.461165 6.488170 1.157900 9.184324 20 C 5.688533 7.914094 2.466488 5.385958 6.922307 21 C 6.605494 8.850437 3.731726 4.830876 7.803703 22 C 7.327046 9.581303 4.877032 3.508207 8.423887 23 C 7.238187 9.460034 5.082547 2.596101 8.242348 24 C 6.411106 8.588937 4.250777 3.508679 7.410266 25 C 5.580392 7.773451 2.869363 4.832234 6.705621 26 C 3.969613 4.256902 4.434588 11.373176 4.567131 27 C 4.312659 4.309181 5.217373 11.586851 4.640869 28 C 5.377015 4.839422 6.565851 12.915742 5.455306 29 C 6.069527 5.299607 7.224106 13.979035 6.134888 30 C 5.831241 5.253264 6.684094 13.810313 6.078585 31 C 4.848581 4.749843 5.348268 12.569646 5.342702 32 H 2.099577 2.151986 6.398169 9.764775 1.080719 33 H 3.230004 2.150677 6.133222 12.301311 3.149908 34 H 3.211060 4.971292 1.980666 8.182140 4.333021 35 H 5.108516 6.102235 3.321222 10.943797 6.143111 36 H 6.971840 8.971912 3.350852 7.706124 8.278022 37 H 6.975541 9.170186 4.068827 5.637081 8.198570 38 H 8.161075 10.398695 5.836387 3.487355 9.230205 39 H 6.663111 8.735224 4.893386 3.488283 7.541245 40 H 5.157798 7.243443 2.520726 5.648095 6.253440 41 H 4.111613 4.389535 4.986055 10.811011 4.449065 42 H 7.006129 6.006444 8.299229 14.989439 6.942917 43 H 6.627995 5.931842 7.431496 14.702432 6.852191 44 H 3.263930 3.971578 4.035166 10.905913 4.128779 45 H 2.520537 4.196358 2.732960 9.136666 3.755408 46 H 5.582466 6.869959 2.968734 9.613684 6.583306 47 H 6.623251 7.853288 3.464850 10.531702 7.699153 48 H 6.029775 6.830699 4.169706 11.309386 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956813 2.518861 1.506650 2.483362 17 C 7.216102 4.762547 4.810840 3.914174 4.677981 18 C 6.679937 4.355449 4.268882 3.669822 4.344517 19 C 10.412474 8.933047 8.937492 8.922828 9.255355 20 C 7.406618 5.333730 5.287486 4.936681 5.475780 21 C 8.395549 6.366438 6.524351 6.143399 6.765571 22 C 9.282166 7.446348 7.594290 7.342906 7.879928 23 C 9.283238 7.636373 7.628869 7.537181 7.918792 24 C 8.400609 6.804290 6.608387 6.600207 6.859777 25 C 7.416439 5.607177 5.351375 5.237281 5.549100 26 C 3.205055 2.506499 1.523988 2.531164 3.006686 27 C 3.591352 3.568493 2.536906 3.623830 3.675717 28 C 4.220117 4.698522 3.806954 4.769014 4.684305 29 C 4.521514 5.054151 4.348047 5.121371 5.137976 30 C 4.215621 4.367803 3.843124 4.414513 4.680416 31 C 3.560051 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460523 5.181539 6.618164 7.567670 33 H 1.081516 2.857155 3.536855 4.810824 5.839710 34 H 4.345006 2.644035 1.931057 2.511129 3.073733 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138793 5.719199 5.868818 4.950113 5.679116 37 H 8.630981 6.513416 6.807117 6.304100 7.042813 38 H 10.121018 8.305968 8.554340 8.274358 8.861068 39 H 8.655474 7.268948 6.957713 7.080557 7.202498 40 H 6.863163 5.126843 4.639536 4.612947 4.771861 41 H 3.903442 3.820201 2.739498 3.875167 3.819337 42 H 5.345154 6.099149 5.430978 6.173195 6.107132 43 H 4.869463 5.044342 4.688180 5.085113 5.397617 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188675 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702233 0.000000 20 C 3.595712 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455090 2.421107 25 C 4.155659 3.758777 2.487209 3.722257 1.400410 26 C 3.861039 6.236394 5.759127 10.320616 6.778024 27 C 4.886955 7.253005 6.586175 10.598146 7.418834 28 C 6.137008 8.538140 7.936203 11.945586 8.800211 29 C 6.574821 8.974267 8.560964 12.969371 9.574445 30 C 5.854363 8.178967 7.946967 12.751163 9.092726 31 C 4.506401 6.813586 6.585579 11.491148 7.752207 32 H 6.800958 8.037783 7.141603 9.013439 7.249278 33 H 5.688442 7.594412 7.199033 11.309739 8.077212 34 H 2.491257 4.247036 3.231131 7.128129 3.831415 35 H 2.120782 4.258903 4.328621 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936477 37 H 4.818060 2.735075 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185288 5.879515 4.636442 2.673570 3.405780 40 H 3.776133 4.027184 2.685652 4.597742 2.150615 41 H 4.925266 7.181242 6.338301 9.865989 6.985619 42 H 7.639987 10.041017 9.639101 13.994555 10.647901 43 H 6.488034 8.719357 8.630778 13.625231 9.850589 44 H 3.343485 5.070204 4.941648 9.816845 6.063085 45 H 2.571170 3.922963 3.505245 8.052852 4.428928 46 H 2.756832 4.791383 4.174446 8.554486 5.069062 47 H 2.695191 4.494812 4.396061 9.427226 5.581490 48 H 3.437664 5.711780 5.399367 10.229806 6.521294 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038534 9.087094 9.049379 7.956437 6.741373 27 C 8.739933 9.658217 9.424167 8.217723 7.125168 28 C 10.121831 11.044136 10.792503 9.567761 8.495628 29 C 10.855141 11.876512 11.753655 10.587258 9.435012 30 C 10.305340 11.424051 11.462459 10.392215 9.154393 31 C 8.942283 10.082107 10.176101 9.154758 7.887682 32 H 8.048610 8.503696 8.213385 7.426320 6.909891 33 H 9.089012 10.063269 10.127743 9.233066 8.166784 34 H 5.156328 6.042662 5.873926 4.757778 3.575247 35 H 6.798048 8.069637 8.394679 7.545857 6.169775 36 H 2.924926 4.245393 5.261082 5.279698 4.283397 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327997 9.131625 8.763886 7.502356 6.511039 42 H 11.934468 12.946257 12.797316 11.611566 10.479522 43 H 11.012980 12.183740 12.307889 11.286814 10.016987 44 H 7.009431 8.170182 8.489780 7.733002 6.498219 45 H 5.364041 6.455490 6.741320 6.028971 4.846432 46 H 6.425889 7.411571 7.280904 6.125739 4.894309 47 H 6.780941 7.934567 8.076215 7.110894 5.798629 48 H 7.825967 8.926845 8.916361 7.805756 6.523884 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535155 5.465442 6.248017 7.018891 7.073663 33 H 3.043400 3.535433 3.903468 3.882115 3.429774 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287432 8.326977 9.605649 10.008366 9.166581 37 H 8.326514 9.166673 10.530571 11.147748 10.474239 38 H 10.060926 10.677049 12.063176 12.864129 12.365052 39 H 8.193330 8.272443 9.574431 10.688389 10.633595 40 H 5.932069 6.200078 7.551040 8.542405 8.354877 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347719 3.694723 4.801085 5.517407 5.290671 47 H 4.007779 4.731278 5.657186 5.990699 5.436001 48 H 2.667945 3.178249 3.939116 4.281691 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961684 4.921672 0.000000 35 H 2.796334 7.125310 4.721912 3.516438 0.000000 36 H 7.805324 8.858805 8.519176 5.287645 5.201734 37 H 9.092680 8.513488 9.254301 5.685270 6.805141 38 H 11.009534 9.271932 10.903617 7.066631 8.938741 39 H 9.468728 7.461952 9.518724 5.038192 8.088740 40 H 7.144408 6.516443 7.579726 2.784619 5.628426 41 H 3.371822 5.125748 4.123382 3.185476 4.516188 42 H 3.388289 7.777627 4.644119 6.937029 6.028221 43 H 2.134511 7.867174 3.943996 6.556891 4.533768 44 H 2.798988 5.164916 2.695692 3.630446 2.580867 45 H 4.098879 4.603510 3.799222 2.525213 3.094384 46 H 4.288907 7.318330 6.175767 2.625868 3.062902 47 H 4.442384 8.544995 6.759648 3.896190 2.514973 48 H 3.112256 7.776646 5.646736 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305024 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294092 4.960020 4.302056 0.000000 40 H 4.753309 4.298055 4.959663 2.479336 0.000000 41 H 8.258016 8.867436 10.173447 7.452339 5.538417 42 H 11.070574 12.230837 13.938202 11.673726 9.567599 43 H 9.655049 11.096138 13.091497 11.582477 9.261810 44 H 5.956349 7.008672 8.972714 8.261520 6.070607 45 H 4.828816 5.473570 7.276886 6.600913 4.538078 46 H 5.804534 6.861498 8.438847 6.353887 4.009567 47 H 5.388523 6.969305 8.867967 7.527645 5.133007 48 H 6.710701 8.105678 9.918596 8.071347 5.681009 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965342 4.505844 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523207 6.480505 6.127462 4.755513 4.377109 47 H 4.896291 6.911282 6.020668 4.916136 4.848291 48 H 3.518208 5.184331 4.622906 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990353335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000010 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000180 -0.000003021 -0.000001278 2 9 -0.000001001 -0.000001333 -0.000000267 3 9 0.000001079 0.000003011 0.000000958 4 8 0.000000449 0.000000894 0.000000240 5 7 -0.000002086 0.000000804 0.000000839 6 7 -0.000001963 0.000001400 0.000001317 7 7 -0.000003111 0.000002224 0.000001769 8 7 0.000000707 -0.000000991 -0.000000661 9 7 0.000001311 0.000001175 0.000000184 10 6 -0.000002712 0.000002249 0.000001775 11 6 -0.000002479 0.000001343 0.000001194 12 6 -0.000001522 -0.000000339 0.000000287 13 6 -0.000000058 -0.000000015 0.000000034 14 6 0.000000561 -0.000001150 -0.000000594 15 6 0.000001897 -0.000000883 -0.000000928 16 6 0.000000228 -0.000001482 -0.000000905 17 6 0.000000175 -0.000002674 -0.000001236 18 6 0.000000326 -0.000001611 -0.000000526 19 6 0.000000901 0.000000899 -0.000000228 20 6 0.000000632 -0.000000951 -0.000000641 21 6 0.000000199 -0.000001507 -0.000000653 22 6 0.000000488 -0.000001002 -0.000000531 23 6 0.000001025 0.000000116 -0.000000145 24 6 0.000001375 0.000000678 0.000000056 25 6 0.000001241 0.000000124 -0.000000260 26 6 0.000000020 0.000000420 0.000000187 27 6 0.000000541 0.000001549 0.000000480 28 6 0.000000580 0.000001923 0.000000640 29 6 0.000000118 0.000001241 0.000000500 30 6 -0.000000418 0.000000139 0.000000153 31 6 -0.000000484 -0.000000238 0.000000038 32 1 -0.000002877 0.000003002 0.000002100 33 1 -0.000002612 0.000000825 0.000001156 34 1 0.000000516 0.000000575 0.000000091 35 1 0.000000140 -0.000001780 -0.000000779 36 1 0.000000023 -0.000003383 -0.000001437 37 1 -0.000000321 -0.000002343 -0.000000899 38 1 0.000000001 -0.000001350 -0.000000607 39 1 0.000001820 0.000001577 0.000000117 40 1 0.000001552 0.000000559 -0.000000243 41 1 0.000000897 0.000002104 0.000000623 42 1 0.000000160 0.000001589 0.000000621 43 1 -0.000000804 -0.000000437 0.000000050 44 1 -0.000001886 -0.000000911 0.000000162 45 1 -0.000001506 -0.000000589 0.000000208 46 1 0.000002327 -0.000000186 -0.000000754 47 1 0.000002360 -0.000001644 -0.000001377 48 1 0.000002012 -0.000000603 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 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 0.000000277 RMS 0.000000048 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 54 DE= -2.50D-11 DEPred=-3.23D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00255 0.00335 0.00419 0.00700 Eigenvalues --- 0.00809 0.01019 0.01287 0.01341 0.01644 Eigenvalues --- 0.01730 0.01813 0.01904 0.02098 0.02106 Eigenvalues --- 0.02152 0.02160 0.02194 0.02196 0.02201 Eigenvalues --- 0.02211 0.02214 0.02225 0.02234 0.02243 Eigenvalues --- 0.02256 0.02268 0.02271 0.02291 0.02402 Eigenvalues --- 0.02490 0.02566 0.02764 0.03572 0.04416 Eigenvalues --- 0.04725 0.04916 0.05146 0.05440 0.05571 Eigenvalues --- 0.05662 0.05693 0.05971 0.06745 0.07008 Eigenvalues --- 0.07853 0.08504 0.08749 0.09461 0.12757 Eigenvalues --- 0.14825 0.15590 0.15832 0.15969 0.15985 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16021 0.16042 0.16194 0.17550 0.17843 Eigenvalues --- 0.19124 0.19524 0.21436 0.21953 0.22031 Eigenvalues --- 0.22919 0.22966 0.23325 0.23604 0.24071 Eigenvalues --- 0.24638 0.24793 0.24879 0.24935 0.25043 Eigenvalues --- 0.25164 0.25354 0.25842 0.25970 0.26966 Eigenvalues --- 0.28175 0.29407 0.30082 0.30498 0.31169 Eigenvalues --- 0.33236 0.33913 0.34403 0.34555 0.34608 Eigenvalues --- 0.34680 0.34744 0.34941 0.35405 0.35488 Eigenvalues --- 0.35494 0.35514 0.35544 0.35584 0.35658 Eigenvalues --- 0.35805 0.35953 0.36157 0.36267 0.37391 Eigenvalues --- 0.39088 0.39340 0.40143 0.42347 0.42558 Eigenvalues --- 0.43069 0.43898 0.45828 0.46060 0.46568 Eigenvalues --- 0.46809 0.46984 0.47098 0.47391 0.47669 Eigenvalues --- 0.48034 0.49368 0.50159 0.50410 0.52717 Eigenvalues --- 0.53126 0.53611 0.54191 0.56128 0.60127 Eigenvalues --- 0.64821 0.68325 1.30568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.91385847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64892 0.35108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45975 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06255 0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 -0.00000 0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 -0.00000 -0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A44 2.24737 -0.00000 -0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 -0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.847705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963102 7.946557 6.664037 2 9 0 -2.012789 10.802612 2.890052 3 9 0 2.349006 9.531867 -0.058544 4 8 0 1.107093 8.410655 4.440566 5 7 0 1.134636 11.169502 5.058014 6 7 0 2.181889 10.899904 5.862977 7 7 0 2.704134 12.552680 4.414224 8 7 0 -0.482824 7.355904 6.490465 9 7 0 3.712379 4.226279 12.040513 10 6 0 3.095840 11.753488 5.441916 11 6 0 1.464698 12.150915 4.199211 12 6 0 -0.086674 10.392507 5.137514 13 6 0 -0.045091 9.172606 4.181973 14 6 0 -1.330084 8.307368 4.365557 15 6 0 -1.303002 7.078761 3.446452 16 6 0 -1.462942 7.860292 5.798200 17 6 0 -2.194764 7.255490 8.035249 18 6 0 -0.875924 7.013149 7.769427 19 6 0 2.937999 4.699454 11.321364 20 6 0 0.107564 6.424890 8.696868 21 6 0 -0.142874 6.373035 10.074344 22 6 0 0.779677 5.805117 10.938678 23 6 0 1.975800 5.286745 10.428234 24 6 0 2.242397 5.340758 9.055899 25 6 0 1.310237 5.907762 8.199574 26 6 0 0.060311 9.664761 2.743497 27 6 0 1.174503 9.354245 1.964883 28 6 0 1.264618 9.844108 0.671041 29 6 0 0.284945 10.642498 0.103247 30 6 0 -0.831514 10.958361 0.871048 31 6 0 -0.921438 10.467654 2.162807 32 1 0 4.075713 11.805797 5.894759 33 1 0 0.778430 12.534926 3.456749 34 1 0 0.975859 7.977039 5.303250 35 1 0 -2.195559 8.927399 4.118238 36 1 0 -2.751314 7.050759 8.937719 37 1 0 -1.056908 6.793939 10.479197 38 1 0 0.584578 5.768093 12.004350 39 1 0 3.171426 4.937850 8.668695 40 1 0 1.505878 5.947148 7.134299 41 1 0 1.965238 8.737816 2.372447 42 1 0 0.398082 11.004580 -0.911453 43 1 0 -1.631138 11.579028 0.484323 44 1 0 -0.934620 11.038090 4.903021 45 1 0 -0.171763 10.052260 6.171080 46 1 0 -0.414798 6.478776 3.655087 47 1 0 -2.190623 6.464188 3.610636 48 1 0 -1.282545 7.385398 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827329 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661082 4.226016 4.800153 0.000000 5 N 5.455102 3.839394 5.507787 2.827232 0.000000 6 N 5.986224 5.142282 6.079792 3.061830 1.348105 7 N 7.641700 5.256919 5.408982 4.439325 2.188829 8 N 2.555538 5.213785 7.459464 2.800432 4.383106 9 N 9.343929 12.639487 13.281387 9.058460 10.178821 10 C 7.259276 5.789151 5.978998 4.016510 2.082005 11 C 6.584634 3.952813 5.076405 3.765061 1.345234 12 C 4.072687 2.988175 5.802780 2.416310 1.449703 13 C 4.022265 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978160 5.882838 2.440518 3.840072 15 C 3.723151 3.831506 5.624935 2.927586 5.027263 16 C 1.734242 4.173356 7.185163 2.958234 4.271552 17 C 1.717015 6.252059 9.557051 5.015816 5.938714 18 C 2.539576 6.281782 8.832963 4.119064 5.354379 19 C 8.188856 11.525878 12.377457 8.029359 9.183855 20 C 3.984578 7.574923 9.556915 4.801919 6.066917 21 C 4.696791 8.644754 10.902436 6.119948 7.057031 22 C 6.071796 9.876902 11.717097 7.008672 7.967737 23 C 6.755481 10.156663 11.319579 6.809231 8.009598 24 C 6.293521 9.271253 10.032440 5.658134 7.154333 25 C 4.977548 7.949407 9.077979 4.520606 6.130754 26 C 5.240599 2.369373 3.620390 2.355542 2.962332 27 C 6.417429 3.621123 2.346331 2.650267 3.586671 28 C 7.575639 4.072362 1.343759 4.035954 4.584658 29 C 7.801402 3.615453 2.349474 4.946655 5.054644 30 C 6.868285 2.344365 3.607594 4.794837 4.630443 31 C 5.548458 1.353561 4.062746 3.678909 3.619703 32 H 8.064145 6.863272 6.602582 4.738604 3.123291 33 H 6.733415 3.333611 4.882864 4.252708 2.134318 34 H 4.167503 4.768585 5.749075 0.974407 3.205802 35 H 2.834125 2.249059 6.201933 3.358337 4.123154 36 H 2.452945 7.155144 10.634938 6.079556 6.864165 37 H 4.417868 8.635872 11.407914 6.615265 7.303263 38 H 6.771313 10.731408 12.759022 8.029133 8.816427 39 H 7.120632 9.729554 9.896771 5.847984 7.484586 40 H 4.918390 7.346439 8.080722 3.672069 5.632207 41 H 6.582732 4.511761 2.586023 2.262866 3.716889 42 H 8.833861 4.506055 2.588907 5.989596 6.016996 43 H 7.290942 2.556563 4.508561 5.760934 5.360584 44 H 4.095545 2.295635 6.137429 3.359446 2.079209 45 H 3.531085 3.836345 6.740424 2.706477 2.047883 46 H 4.207375 4.672730 5.545363 2.581721 5.135354 47 H 3.481005 4.401453 6.594071 3.918219 5.940726 48 H 4.619077 3.528802 4.881749 3.306427 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478211 6.440027 0.000000 9 N 9.221802 11.336039 7.628716 0.000000 10 C 1.319547 1.359518 5.765851 10.028982 0.000000 11 C 2.201706 1.320548 5.659931 11.372684 2.088753 12 C 2.435184 3.602513 3.347890 10.005327 3.474669 13 C 3.281581 4.363150 2.970042 10.017054 4.256038 14 C 4.614918 5.856616 2.477573 10.049213 5.711664 15 C 5.708344 6.852555 3.164730 10.351260 6.721961 16 C 4.746392 6.426384 1.301641 8.885745 6.005532 17 C 6.095540 8.072871 2.308068 7.753231 7.412682 18 C 5.300154 7.400040 1.381214 6.860127 6.607800 19 C 8.295256 10.461187 6.488170 1.157900 9.184347 20 C 5.688543 7.914103 2.466488 5.385958 6.922317 21 C 6.605504 8.850447 3.731727 4.830875 7.803713 22 C 7.327059 9.581316 4.877033 3.508206 8.423902 23 C 7.238204 9.460052 5.082547 2.596100 8.242368 24 C 6.411125 8.588956 4.250776 3.508679 7.410287 25 C 5.580408 7.773465 2.869362 4.832234 6.705638 26 C 3.969613 4.256901 4.434589 11.373178 4.567131 27 C 4.312659 4.309180 5.217374 11.586853 4.640869 28 C 5.377015 4.839420 6.565851 12.915743 5.455305 29 C 6.069526 5.299604 7.224107 13.979037 6.134886 30 C 5.831240 5.253261 6.684095 13.810316 6.078583 31 C 4.848581 4.749841 5.348270 12.569650 5.342701 32 H 2.099577 2.151986 6.398177 9.764804 1.080719 33 H 3.230004 2.150677 6.133226 12.301328 3.149908 34 H 3.211065 4.971296 1.980668 8.182142 4.333026 35 H 5.108517 6.102234 3.321222 10.943797 6.143111 36 H 6.971832 8.971903 3.350852 7.706124 8.278014 37 H 6.975547 9.170193 4.068829 5.637081 8.198577 38 H 8.161088 10.398709 5.836388 3.487354 9.230219 39 H 6.663132 8.735245 4.893385 3.488283 7.541269 40 H 5.157814 7.243457 2.520724 5.648095 6.253457 41 H 4.111613 4.389534 4.986056 10.811011 4.449065 42 H 7.006128 6.006441 8.299230 14.989441 6.942914 43 H 6.627994 5.931839 7.431497 14.702436 6.852189 44 H 3.263930 3.971578 4.035170 10.905924 4.128779 45 H 2.520537 4.196358 2.732966 9.136677 3.755408 46 H 5.582467 6.869959 2.968728 9.613672 6.583307 47 H 6.623253 7.853288 3.464844 10.531689 7.699154 48 H 6.029776 6.830699 4.169702 11.309376 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434822 2.956812 2.518860 1.506650 2.483362 17 C 7.216096 4.762540 4.810838 3.914174 4.677984 18 C 6.679939 4.355449 4.268882 3.669822 4.344515 19 C 10.412491 8.933057 8.937495 8.922827 9.255347 20 C 7.406626 5.333734 5.287488 4.936681 5.475776 21 C 8.395557 6.366444 6.524354 6.143400 6.765567 22 C 9.282178 7.446356 7.594292 7.342906 7.879922 23 C 9.283253 7.636382 7.628872 7.537181 7.918785 24 C 8.400624 6.804299 6.608390 6.600206 6.859768 25 C 7.416450 5.607184 5.351377 5.237279 5.549093 26 C 3.205053 2.506499 1.523988 2.531164 3.006686 27 C 3.591350 3.568493 2.536906 3.623830 3.675718 28 C 4.220115 4.698522 3.806954 4.769014 4.684306 29 C 4.521511 5.054151 4.348047 5.121371 5.137977 30 C 4.215618 4.367803 3.843124 4.414513 4.680417 31 C 3.560049 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181540 6.618165 7.567671 33 H 1.081516 2.857155 3.536854 4.810822 5.839709 34 H 4.345009 2.644037 1.931057 2.511128 3.073730 35 H 4.878021 2.762764 2.165341 1.093001 2.159957 36 H 8.138784 5.719191 5.868815 4.950113 5.679120 37 H 8.630986 6.513420 6.807119 6.304101 7.042812 38 H 10.121029 8.305976 8.554342 8.274359 8.861063 39 H 8.655491 7.268957 6.957716 7.080554 7.202488 40 H 6.863174 5.126850 4.639538 4.612944 4.771852 41 H 3.903441 3.820201 2.739498 3.875167 3.819338 42 H 5.345151 6.099149 5.430978 6.173196 6.107133 43 H 4.869461 5.044342 4.688180 5.085113 5.397618 44 H 2.736869 1.091228 2.188882 2.811068 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024382 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539873 4.939263 3.765080 2.455089 2.421107 25 C 4.155658 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236392 5.759127 10.320619 6.778026 27 C 4.886955 7.253004 6.586175 10.598147 7.418834 28 C 6.137008 8.538139 7.936203 11.945587 8.800212 29 C 6.574821 8.974265 8.560964 12.969373 9.574446 30 C 5.854362 8.178965 7.946967 12.751166 9.092727 31 C 4.506400 6.813584 6.585579 11.491151 7.752209 32 H 6.800959 8.037778 7.141607 9.013465 7.249289 33 H 5.688440 7.594405 7.199034 11.309754 8.077218 34 H 2.491256 4.247034 3.231131 7.128131 3.831416 35 H 2.120782 4.258903 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735074 2.724641 4.588616 2.160761 38 H 6.861920 5.068615 4.649495 2.673397 3.405637 39 H 6.185287 5.879516 4.636442 2.673570 3.405780 40 H 3.776132 4.027185 2.685652 4.597742 2.150615 41 H 4.925266 7.181241 6.338301 9.865989 6.985620 42 H 7.639987 10.041016 9.639101 13.994556 10.647901 43 H 6.488033 8.719355 8.630778 13.625235 9.850590 44 H 3.343482 5.070196 4.941647 9.816854 6.063089 45 H 2.571169 3.922956 3.505246 8.052862 4.428933 46 H 2.756832 4.791386 4.174443 8.554475 5.069055 47 H 2.695191 4.494816 4.396058 9.427214 5.581484 48 H 3.437664 5.711783 5.399365 10.229797 6.521290 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038536 9.087097 9.049382 7.956439 6.741375 27 C 8.739934 9.658218 9.424168 8.217724 7.125169 28 C 10.121832 11.044137 10.792504 9.567761 8.495629 29 C 10.855142 11.876514 11.753657 10.587259 9.435013 30 C 10.305343 11.424054 11.462462 10.392217 9.154394 31 C 8.942286 10.082110 10.176104 9.154760 7.887683 32 H 8.048622 8.503713 8.213408 7.426344 6.909910 33 H 9.089019 10.063279 10.127755 9.233079 8.166793 34 H 5.156329 6.042663 5.873927 4.757780 3.575249 35 H 6.798050 8.069639 8.394680 7.545856 6.169775 36 H 2.924925 4.245393 5.261082 5.279699 4.283398 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327997 9.131625 8.763886 7.502356 6.511039 42 H 11.934470 12.946259 12.797317 11.611567 10.479522 43 H 11.012983 12.183744 12.307892 11.286816 10.016988 44 H 7.009436 8.170188 8.489788 7.733010 6.498224 45 H 5.364047 6.455498 6.741330 6.028981 4.846440 46 H 6.425883 7.411563 7.280894 6.125728 4.894299 47 H 6.780936 7.934560 8.076205 7.110882 5.798619 48 H 7.825964 8.926840 8.916353 7.805747 6.523876 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535155 5.465441 6.248015 7.018889 7.073662 33 H 3.043398 3.535430 3.903466 3.882111 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065669 36 H 7.287429 8.326975 9.605647 10.008364 9.166578 37 H 8.326516 9.166674 10.530572 11.147750 10.474242 38 H 10.060929 10.677050 12.063177 12.864131 12.365056 39 H 8.193332 8.272444 9.574432 10.688390 10.633597 40 H 5.932069 6.200078 7.551040 8.542405 8.354876 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968064 4.034078 45 H 3.457216 4.471214 5.688316 6.113556 5.417252 46 H 3.347720 3.694725 4.801087 5.517408 5.290672 47 H 4.007780 4.731279 5.657187 5.990700 5.436001 48 H 2.667945 3.178250 3.939117 4.281692 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378841 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434556 4.961689 4.921674 0.000000 35 H 2.796333 7.125311 4.721910 3.516437 0.000000 36 H 7.805321 8.858797 8.519167 5.287644 5.201734 37 H 9.092683 8.513495 9.254306 5.685270 6.805144 38 H 11.009538 9.271947 10.903628 7.066632 8.938744 39 H 9.468730 7.461981 9.518738 5.038195 8.088739 40 H 7.144408 6.516462 7.579734 2.784621 5.628424 41 H 3.371822 5.125748 4.123380 3.185476 4.516188 42 H 3.388289 7.777624 4.644116 6.937029 6.028221 43 H 2.134511 7.867172 3.943993 6.556891 4.533768 44 H 2.798989 5.164916 2.695693 3.630447 2.580866 45 H 4.098880 4.603510 3.799222 2.525214 3.094386 46 H 4.288908 7.318331 6.175766 2.625864 3.062902 47 H 4.442384 8.544996 6.759646 3.896187 2.514973 48 H 3.112257 7.776646 5.646735 3.726834 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305022 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753311 4.298055 4.959663 2.479336 0.000000 41 H 8.258015 8.867436 10.173447 7.452340 5.538417 42 H 11.070572 12.230839 13.938205 11.673726 9.567599 43 H 9.655046 11.096141 13.091501 11.582479 9.261810 44 H 5.956339 7.008675 8.972721 8.261529 6.070612 45 H 4.828807 5.473575 7.276894 6.600924 4.538085 46 H 5.804538 6.861495 8.438839 6.353874 4.009556 47 H 5.388529 6.969303 8.867960 7.527631 5.132996 48 H 6.710704 8.105677 9.918591 8.071337 5.681000 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505846 0.000000 45 H 4.552378 7.168955 6.066301 1.778141 0.000000 46 H 3.523209 6.480507 6.127463 4.755513 4.377108 47 H 4.896291 6.911283 6.020668 4.916135 4.848291 48 H 3.518209 5.184332 4.622907 4.442629 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989518228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2863 2408. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000025 -0.000003072 -0.000001326 2 9 -0.000000978 -0.000001314 -0.000000262 3 9 0.000001098 0.000002982 0.000000924 4 8 0.000000421 0.000000866 0.000000242 5 7 -0.000002044 0.000000775 0.000000895 6 7 -0.000002149 0.000001453 0.000001199 7 7 -0.000002956 0.000002228 0.000001761 8 7 0.000000614 -0.000000815 -0.000000500 9 7 0.000001278 0.000001257 0.000000145 10 6 -0.000002643 0.000002254 0.000001736 11 6 -0.000002598 0.000001238 0.000001349 12 6 -0.000001453 -0.000000275 0.000000315 13 6 -0.000000089 0.000000028 0.000000003 14 6 0.000000569 -0.000001089 -0.000000633 15 6 0.000001920 -0.000000878 -0.000000916 16 6 0.000000510 -0.000001613 -0.000000726 17 6 0.000000166 -0.000002786 -0.000001219 18 6 0.000000486 -0.000001558 -0.000000846 19 6 0.000001205 0.000000665 0.000000059 20 6 0.000000611 -0.000000978 -0.000000585 21 6 0.000000149 -0.000001526 -0.000000716 22 6 0.000000305 -0.000000946 -0.000000476 23 6 0.000000924 0.000000198 -0.000000226 24 6 0.000001410 0.000000744 -0.000000157 25 6 0.000001181 0.000000178 -0.000000304 26 6 -0.000000012 0.000000425 0.000000180 27 6 0.000000500 0.000001535 0.000000499 28 6 0.000000565 0.000001926 0.000000668 29 6 0.000000113 0.000001251 0.000000484 30 6 -0.000000424 0.000000155 0.000000196 31 6 -0.000000438 -0.000000267 0.000000050 32 1 -0.000002860 0.000002993 0.000002088 33 1 -0.000002634 0.000000851 0.000001126 34 1 0.000000512 0.000000572 0.000000088 35 1 0.000000127 -0.000001772 -0.000000789 36 1 -0.000000001 -0.000003416 -0.000001427 37 1 -0.000000324 -0.000002385 -0.000000911 38 1 0.000000002 -0.000001385 -0.000000570 39 1 0.000001876 0.000001604 0.000000131 40 1 0.000001554 0.000000582 -0.000000193 41 1 0.000000897 0.000002083 0.000000608 42 1 0.000000163 0.000001592 0.000000618 43 1 -0.000000790 -0.000000420 0.000000052 44 1 -0.000001882 -0.000000916 0.000000158 45 1 -0.000001517 -0.000000586 0.000000177 46 1 0.000002314 -0.000000184 -0.000000757 47 1 0.000002341 -0.000001657 -0.000001376 48 1 0.000002007 -0.000000597 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001286 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 0.000000063 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 55 DE= -2.27D-12 DEPred=-4.85D-12 R= 4.69D-01 Trust test= 4.69D-01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00237 0.00282 0.00343 0.00693 Eigenvalues --- 0.00774 0.00987 0.01274 0.01442 0.01644 Eigenvalues --- 0.01750 0.01822 0.01904 0.02086 0.02101 Eigenvalues --- 0.02150 0.02160 0.02194 0.02197 0.02203 Eigenvalues --- 0.02205 0.02213 0.02225 0.02234 0.02243 Eigenvalues --- 0.02259 0.02267 0.02275 0.02288 0.02398 Eigenvalues --- 0.02490 0.02582 0.02767 0.03602 0.04391 Eigenvalues --- 0.04773 0.04843 0.05128 0.05436 0.05548 Eigenvalues --- 0.05663 0.05768 0.05994 0.06705 0.07039 Eigenvalues --- 0.07866 0.08434 0.08785 0.09464 0.12622 Eigenvalues --- 0.14061 0.15454 0.15880 0.15971 0.15986 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16024 0.16065 0.16221 0.17328 0.17779 Eigenvalues --- 0.18986 0.19711 0.21324 0.21765 0.22025 Eigenvalues --- 0.22623 0.22934 0.23249 0.23631 0.24024 Eigenvalues --- 0.24644 0.24744 0.24846 0.24884 0.25026 Eigenvalues --- 0.25141 0.25427 0.25887 0.25965 0.26471 Eigenvalues --- 0.28422 0.29377 0.30060 0.30435 0.31148 Eigenvalues --- 0.33275 0.33927 0.34279 0.34550 0.34590 Eigenvalues --- 0.34687 0.34741 0.34975 0.35411 0.35490 Eigenvalues --- 0.35504 0.35519 0.35546 0.35586 0.35651 Eigenvalues --- 0.35809 0.35956 0.36165 0.36267 0.37511 Eigenvalues --- 0.38960 0.39385 0.40296 0.42428 0.42549 Eigenvalues --- 0.42998 0.43793 0.45821 0.45997 0.46560 Eigenvalues --- 0.46833 0.46983 0.47039 0.47390 0.47691 Eigenvalues --- 0.48040 0.49355 0.50298 0.50767 0.52507 Eigenvalues --- 0.52956 0.53604 0.54199 0.56098 0.60079 Eigenvalues --- 0.64826 0.68265 1.30600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.04715898D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36862 0.63138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 -0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06255 R21 2.94794 -0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 0.00000 -0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 -0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.128373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.946542 6.664030 2 9 0 -2.012787 10.802616 2.890057 3 9 0 2.349003 9.531870 -0.058547 4 8 0 1.107091 8.410649 4.440563 5 7 0 1.134639 11.169496 5.058016 6 7 0 2.181894 10.899893 5.862975 7 7 0 2.704138 12.552674 4.414230 8 7 0 -0.482825 7.355904 6.490463 9 7 0 3.712384 4.226299 12.040519 10 6 0 3.095846 11.753477 5.441916 11 6 0 1.464700 12.150912 4.199217 12 6 0 -0.086671 10.392502 5.137516 13 6 0 -0.045092 9.172603 4.181972 14 6 0 -1.330086 8.307367 4.365555 15 6 0 -1.303007 7.078762 3.446447 16 6 0 -1.462944 7.860287 5.798197 17 6 0 -2.194768 7.255477 8.035243 18 6 0 -0.875925 7.013145 7.769424 19 6 0 2.938002 4.699469 11.321368 20 6 0 0.107563 6.424890 8.696867 21 6 0 -0.142874 6.373041 10.074343 22 6 0 0.779678 5.805128 10.938679 23 6 0 1.975802 5.286755 10.428237 24 6 0 2.242398 5.340762 9.055901 25 6 0 1.310237 5.907761 8.199574 26 6 0 0.060311 9.664761 2.743497 27 6 0 1.174501 9.354245 1.964882 28 6 0 1.264616 9.844111 0.671041 29 6 0 0.284944 10.642504 0.103249 30 6 0 -0.831514 10.958368 0.871053 31 6 0 -0.921438 10.467658 2.162810 32 1 0 4.075720 11.805783 5.894756 33 1 0 0.778431 12.534928 3.456759 34 1 0 0.975859 7.977035 5.303247 35 1 0 -2.195560 8.927400 4.118238 36 1 0 -2.751319 7.050741 8.937711 37 1 0 -1.056908 6.793945 10.479195 38 1 0 0.584580 5.768108 12.004351 39 1 0 3.171427 4.937853 8.668698 40 1 0 1.505877 5.947144 7.134299 41 1 0 1.965235 8.737813 2.372443 42 1 0 0.398081 11.004588 -0.911450 43 1 0 -1.631136 11.579037 0.484329 44 1 0 -0.934617 11.038087 4.903025 45 1 0 -0.171760 10.052253 6.171081 46 1 0 -0.414804 6.478775 3.655081 47 1 0 -2.190628 6.464190 3.610630 48 1 0 -1.282549 7.385402 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827332 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661085 4.226016 4.800152 0.000000 5 N 5.455110 3.839393 5.507787 2.827232 0.000000 6 N 5.986234 5.142281 6.079789 3.061829 1.348105 7 N 7.641709 5.256918 5.408984 4.439327 2.188829 8 N 2.555538 5.213783 7.459464 2.800431 4.383101 9 N 9.343929 12.639481 13.281388 9.058458 10.178806 10 C 7.259285 5.789149 5.978997 4.016510 2.082005 11 C 6.584641 3.952812 5.076409 3.765063 1.345234 12 C 4.072695 2.988174 5.802780 2.416310 1.449703 13 C 4.022269 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723146 3.831507 5.624935 2.927586 5.027263 16 C 1.734242 4.173356 7.185163 2.958234 4.271553 17 C 1.717015 6.252060 9.557052 5.015817 5.938718 18 C 2.539576 6.281780 8.832964 4.119064 5.354377 19 C 8.188856 11.525872 12.377459 8.029357 9.183841 20 C 3.984578 7.574920 9.556916 4.801919 6.066911 21 C 4.696791 8.644748 10.902435 6.119946 7.057022 22 C 6.071796 9.876895 11.717096 7.008670 7.967724 23 C 6.755481 10.156658 11.319580 6.809230 8.009585 24 C 6.293521 9.271250 10.032443 5.658134 7.154324 25 C 4.977548 7.949406 9.077982 4.520606 6.130748 26 C 5.240602 2.369373 3.620390 2.355542 2.962331 27 C 6.417431 3.621123 2.346331 2.650267 3.586671 28 C 7.575640 4.072362 1.343759 4.035954 4.584658 29 C 7.801403 3.615453 2.349474 4.946655 5.054643 30 C 6.868287 2.344365 3.607594 4.794837 4.630442 31 C 5.548460 1.353561 4.062746 3.678909 3.619702 32 H 8.064154 6.863270 6.602579 4.738604 3.123291 33 H 6.733422 3.333610 4.882871 4.252712 2.134318 34 H 4.167506 4.768585 5.749076 0.974407 3.205800 35 H 2.834125 2.249060 6.201932 3.358337 4.123154 36 H 2.452945 7.155146 10.634939 6.079558 6.864171 37 H 4.417868 8.635865 11.407912 6.615263 7.303253 38 H 6.771313 10.731400 12.759020 8.029131 8.816413 39 H 7.120632 9.729553 9.896775 5.847984 7.484577 40 H 4.918390 7.346441 8.080727 3.672071 5.632205 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833862 4.506055 2.588907 5.989595 6.016996 43 H 7.290944 2.556563 4.508561 5.760934 5.360583 44 H 4.095554 2.295634 6.137430 3.359446 2.079209 45 H 3.531095 3.836345 6.740424 2.706477 2.047883 46 H 4.207370 4.672731 5.545362 2.581722 5.135355 47 H 3.480997 4.401453 6.594070 3.918219 5.940726 48 H 4.619072 3.528803 4.881748 3.306427 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478206 6.440023 0.000000 9 N 9.221784 11.336021 7.628716 0.000000 10 C 1.319547 1.359518 5.765847 10.028963 0.000000 11 C 2.201706 1.320548 5.659927 11.372669 2.088753 12 C 2.435185 3.602513 3.347885 10.005315 3.474669 13 C 3.281580 4.363151 2.970040 10.017050 4.256038 14 C 4.614917 5.856617 2.477573 10.049213 5.711664 15 C 5.708343 6.852556 3.164734 10.351269 6.721961 16 C 4.746393 6.426386 1.301641 8.885745 6.005533 17 C 6.095546 8.072875 2.308068 7.753231 7.412688 18 C 5.300152 7.400039 1.381214 6.860127 6.607799 19 C 8.295240 10.461171 6.488170 1.157900 9.184330 20 C 5.688536 7.914097 2.466488 5.385958 6.922311 21 C 6.605494 8.850437 3.731726 4.830875 7.803703 22 C 7.327046 9.581303 4.877032 3.508206 8.423889 23 C 7.238190 9.460039 5.082546 2.596100 8.242354 24 C 6.411113 8.588947 4.250777 3.508679 7.410276 25 C 5.580400 7.773459 2.869363 4.832234 6.705630 26 C 3.969611 4.256902 4.434588 11.373175 4.567130 27 C 4.312656 4.309182 5.217373 11.586852 4.640867 28 C 5.377012 4.839421 6.565851 12.915742 5.455303 29 C 6.069524 5.299604 7.224106 13.979036 6.134883 30 C 5.831238 5.253260 6.684094 13.810312 6.078580 31 C 4.848579 4.749840 5.348268 12.569645 5.342699 32 H 2.099577 2.151986 6.398173 9.764783 1.080719 33 H 3.230004 2.150677 6.133222 12.301314 3.149908 34 H 3.211061 4.971295 1.980667 8.182140 4.333023 35 H 5.108516 6.102234 3.321222 10.943796 6.143111 36 H 6.971840 8.971910 3.350852 7.706123 8.278022 37 H 6.975538 9.170182 4.068827 5.637081 8.198567 38 H 8.161074 10.398693 5.836387 3.487354 9.230204 39 H 6.663120 8.735237 4.893387 3.488283 7.541258 40 H 5.157808 7.243455 2.520727 5.648095 6.253453 41 H 4.111611 4.389537 4.986056 10.811012 4.449064 42 H 7.006125 6.006441 8.299230 14.989440 6.942912 43 H 6.627992 5.931837 7.431496 14.702431 6.852186 44 H 3.263930 3.971578 4.035164 10.905911 4.128779 45 H 2.520538 4.196358 2.732959 9.136663 3.755409 46 H 5.582466 6.869961 2.968733 9.613683 6.583307 47 H 6.623252 7.853289 3.464850 10.531701 7.699154 48 H 6.029774 6.830700 4.169705 11.309384 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826969 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956812 2.518861 1.506650 2.483362 17 C 7.216099 4.762544 4.810839 3.914174 4.677982 18 C 6.679937 4.355447 4.268882 3.669822 4.344518 19 C 10.412476 8.933046 8.937491 8.922827 9.255354 20 C 7.406620 5.333728 5.287486 4.936681 5.475780 21 C 8.395546 6.366435 6.524350 6.143399 6.765571 22 C 9.282165 7.446345 7.594288 7.342906 7.879928 23 C 9.283241 7.636372 7.628869 7.537181 7.918792 24 C 8.400616 6.804292 6.608388 6.600207 6.859775 25 C 7.416445 5.607179 5.351376 5.237281 5.549099 26 C 3.205055 2.506499 1.523988 2.531164 3.006686 27 C 3.591354 3.568493 2.536906 3.623830 3.675718 28 C 4.220117 4.698522 3.806954 4.769014 4.684306 29 C 4.521512 5.054151 4.348047 5.121371 5.137977 30 C 4.215618 4.367803 3.843124 4.414513 4.680417 31 C 3.560049 3.090527 2.553853 3.112223 3.643890 32 H 3.132314 4.460524 5.181539 6.618165 7.567671 33 H 1.081516 2.857155 3.536856 4.810823 5.839711 34 H 4.345009 2.644035 1.931057 2.511129 3.073732 35 H 4.878022 2.762764 2.165341 1.093001 2.159957 36 H 8.138789 5.719196 5.868817 4.950113 5.679117 37 H 8.630975 6.513410 6.807114 6.304099 7.042814 38 H 10.121014 8.305964 8.554337 8.274358 8.861068 39 H 8.655484 7.268951 6.957715 7.080557 7.202497 40 H 6.863173 5.126847 4.639539 4.612947 4.771859 41 H 3.903445 3.820201 2.739498 3.875167 3.819337 42 H 5.345152 6.099149 5.430978 6.173195 6.107133 43 H 4.869460 5.044342 4.688180 5.085113 5.397619 44 H 2.736868 1.091228 2.188882 2.811068 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000147 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501949 3.721251 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455089 2.421107 25 C 4.155659 3.758776 2.487209 3.722256 1.400410 26 C 3.861039 6.236394 5.759127 10.320616 6.778024 27 C 4.886955 7.253005 6.586175 10.598147 7.418835 28 C 6.137008 8.538140 7.936203 11.945586 8.800212 29 C 6.574821 8.974266 8.560964 12.969371 9.574445 30 C 5.854362 8.178966 7.946967 12.751163 9.092726 31 C 4.506400 6.813585 6.585579 11.491147 7.752207 32 H 6.800960 8.037785 7.141607 9.013446 7.249283 33 H 5.688441 7.594408 7.199032 11.309741 8.077212 34 H 2.491258 4.247036 3.231132 7.128129 3.831416 35 H 2.120782 4.258903 4.328621 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818060 2.735076 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776134 4.027184 2.685652 4.597742 2.150615 41 H 4.925266 7.181242 6.338302 9.865990 6.985620 42 H 7.639987 10.041017 9.639101 13.994555 10.647901 43 H 6.488034 8.719355 8.630778 13.625231 9.850589 44 H 3.343483 5.070198 4.941644 9.816842 6.063082 45 H 2.571170 3.922960 3.505243 8.052849 4.428926 46 H 2.756832 4.791384 4.174446 8.554485 5.069061 47 H 2.695192 4.494814 4.396062 9.427225 5.581490 48 H 3.437664 5.711781 5.399367 10.229805 6.521294 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038533 9.087093 9.049379 7.956439 6.741375 27 C 8.739932 9.658217 9.424167 8.217725 7.125171 28 C 10.121830 11.044136 10.792504 9.567763 8.495631 29 C 10.855140 11.876511 11.753655 10.587260 9.435014 30 C 10.305338 11.424050 11.462459 10.392217 9.154395 31 C 8.942281 10.082105 10.176100 9.154759 7.887683 32 H 8.048612 8.503699 8.213393 7.426332 6.909902 33 H 9.089008 10.063266 10.127744 9.233072 8.166789 34 H 5.156327 6.042661 5.873926 4.757780 3.575250 35 H 6.798048 8.069637 8.394679 7.545857 6.169776 36 H 2.924927 4.245393 5.261082 5.279697 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327996 9.131625 8.763887 7.502359 6.511042 42 H 11.934467 12.946256 12.797316 11.611568 10.479524 43 H 11.012978 12.183739 12.307888 11.286815 10.016988 44 H 7.009425 8.170177 8.489777 7.733002 6.498219 45 H 5.364037 6.455486 6.741318 6.028971 4.846433 46 H 6.425889 7.411571 7.280903 6.125737 4.894307 47 H 6.780943 7.934569 8.076215 7.110892 5.798627 48 H 7.825968 8.926845 8.916360 7.805755 6.523883 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535153 5.465439 6.248013 7.018886 7.073659 33 H 3.043402 3.535437 3.903472 3.882116 3.429772 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065669 36 H 7.287431 8.326977 9.605648 10.008365 9.166579 37 H 8.326511 9.166671 10.530569 11.147745 10.474236 38 H 10.060924 10.677047 12.063174 12.864127 12.365050 39 H 8.193333 8.272447 9.574435 10.688393 10.633598 40 H 5.932072 6.200082 7.551044 8.542409 8.354880 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968064 4.034078 45 H 3.457216 4.471214 5.688316 6.113556 5.417252 46 H 3.347720 3.694725 4.801087 5.517408 5.290673 47 H 4.007780 4.731279 5.657187 5.990700 5.436001 48 H 2.667945 3.178249 3.939116 4.281692 3.911768 31 32 33 34 35 31 C 0.000000 32 H 6.378838 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434556 4.961686 4.921675 0.000000 35 H 2.796333 7.125311 4.721910 3.516438 0.000000 36 H 7.805323 8.858806 8.519171 5.287646 5.201734 37 H 9.092677 8.513487 9.254294 5.685268 6.805140 38 H 11.009532 9.271932 10.903613 7.066630 8.938741 39 H 9.468730 7.461967 9.518733 5.038194 8.088740 40 H 7.144411 6.516457 7.579734 2.784623 5.628426 41 H 3.371822 5.125746 4.123387 3.185476 4.516188 42 H 3.388289 7.777621 4.644120 6.937029 6.028221 43 H 2.134511 7.867169 3.943993 6.556891 4.533768 44 H 2.798989 5.164916 2.695691 3.630446 2.580866 45 H 4.098879 4.603510 3.799221 2.525212 3.094386 46 H 4.288909 7.318331 6.175770 2.625868 3.062902 47 H 4.442384 8.544996 6.759648 3.896189 2.514973 48 H 3.112258 7.776645 5.646738 3.726836 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305026 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294091 4.960020 4.302056 0.000000 40 H 4.753308 4.298055 4.959663 2.479336 0.000000 41 H 8.258016 8.867434 10.173446 7.452343 5.538421 42 H 11.070573 12.230834 13.938200 11.673729 9.567603 43 H 9.655048 11.096134 13.091494 11.582480 9.261813 44 H 5.956343 7.008664 8.972707 8.261522 6.070609 45 H 4.828813 5.473564 7.276881 6.600915 4.538081 46 H 5.804535 6.861499 8.438847 6.353885 4.009564 47 H 5.388525 6.969307 8.867969 7.527642 5.133004 48 H 6.710702 8.105679 9.918596 8.071346 5.681007 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505845 0.000000 45 H 4.552378 7.168954 6.066300 1.778141 0.000000 46 H 3.523208 6.480507 6.127464 4.755513 4.377109 47 H 4.896291 6.911283 6.020668 4.916135 4.848292 48 H 3.518207 5.184332 4.622908 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990466640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000015 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2028 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000018 -0.000002977 -0.000001280 2 9 -0.000000994 -0.000001334 -0.000000282 3 9 0.000001095 0.000003005 0.000000953 4 8 0.000000451 0.000000904 0.000000243 5 7 -0.000002072 0.000000742 0.000000914 6 7 -0.000002192 0.000001547 0.000001239 7 7 -0.000002921 0.000002192 0.000001729 8 7 0.000000567 -0.000000987 -0.000000488 9 7 0.000001233 0.000001199 0.000000094 10 6 -0.000002662 0.000002293 0.000001785 11 6 -0.000002592 0.000001146 0.000001297 12 6 -0.000001363 -0.000000247 0.000000306 13 6 -0.000000104 -0.000000007 0.000000018 14 6 0.000000560 -0.000001115 -0.000000669 15 6 0.000001895 -0.000000863 -0.000000919 16 6 0.000000513 -0.000001610 -0.000000722 17 6 0.000000218 -0.000002713 -0.000001167 18 6 0.000000528 -0.000001556 -0.000000888 19 6 0.000001355 0.000000641 0.000000216 20 6 0.000000607 -0.000000958 -0.000000598 21 6 0.000000161 -0.000001509 -0.000000781 22 6 0.000000154 -0.000000911 -0.000000453 23 6 0.000000896 0.000000187 -0.000000282 24 6 0.000001409 0.000000764 -0.000000282 25 6 0.000001141 0.000000224 -0.000000281 26 6 0.000000008 0.000000431 0.000000168 27 6 0.000000525 0.000001553 0.000000520 28 6 0.000000580 0.000001924 0.000000631 29 6 0.000000106 0.000001242 0.000000481 30 6 -0.000000442 0.000000120 0.000000201 31 6 -0.000000460 -0.000000247 0.000000038 32 1 -0.000002872 0.000003013 0.000002103 33 1 -0.000002625 0.000000846 0.000001090 34 1 0.000000496 0.000000564 0.000000098 35 1 0.000000129 -0.000001772 -0.000000795 36 1 -0.000000007 -0.000003392 -0.000001425 37 1 -0.000000313 -0.000002400 -0.000000898 38 1 0.000000002 -0.000001416 -0.000000543 39 1 0.000001897 0.000001589 0.000000140 40 1 0.000001575 0.000000593 -0.000000177 41 1 0.000000905 0.000002108 0.000000623 42 1 0.000000162 0.000001583 0.000000614 43 1 -0.000000805 -0.000000442 0.000000047 44 1 -0.000001902 -0.000000913 0.000000149 45 1 -0.000001528 -0.000000597 0.000000193 46 1 0.000002337 -0.000000188 -0.000000749 47 1 0.000002353 -0.000001652 -0.000001372 48 1 0.000002013 -0.000000605 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001286 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 0.000000065 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 56 DE= -2.36D-11 DEPred=-6.13D-12 R= 3.86D+00 Trust test= 3.86D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00239 0.00298 0.00355 0.00691 Eigenvalues --- 0.00824 0.01015 0.01256 0.01360 0.01638 Eigenvalues --- 0.01731 0.01815 0.01910 0.02099 0.02110 Eigenvalues --- 0.02151 0.02160 0.02190 0.02196 0.02200 Eigenvalues --- 0.02210 0.02213 0.02224 0.02234 0.02242 Eigenvalues --- 0.02260 0.02271 0.02276 0.02291 0.02399 Eigenvalues --- 0.02490 0.02605 0.02779 0.03574 0.04419 Eigenvalues --- 0.04742 0.04895 0.05213 0.05405 0.05559 Eigenvalues --- 0.05662 0.05787 0.05982 0.06752 0.07023 Eigenvalues --- 0.07858 0.08512 0.08780 0.09472 0.12827 Eigenvalues --- 0.14668 0.15605 0.15839 0.15970 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16021 0.16038 0.16195 0.17553 0.17938 Eigenvalues --- 0.18957 0.19602 0.21648 0.21867 0.22056 Eigenvalues --- 0.22707 0.22938 0.23237 0.23617 0.24024 Eigenvalues --- 0.24640 0.24771 0.24865 0.24926 0.25057 Eigenvalues --- 0.25148 0.25455 0.25856 0.26003 0.27115 Eigenvalues --- 0.28092 0.29395 0.30077 0.30448 0.31123 Eigenvalues --- 0.33253 0.33909 0.34385 0.34543 0.34595 Eigenvalues --- 0.34676 0.34756 0.34937 0.35401 0.35491 Eigenvalues --- 0.35500 0.35531 0.35543 0.35585 0.35658 Eigenvalues --- 0.35809 0.35962 0.36168 0.36284 0.37592 Eigenvalues --- 0.39133 0.39379 0.40194 0.42472 0.42573 Eigenvalues --- 0.43108 0.43930 0.45826 0.46022 0.46555 Eigenvalues --- 0.46676 0.46992 0.47016 0.47436 0.47660 Eigenvalues --- 0.48042 0.49406 0.50243 0.50529 0.52494 Eigenvalues --- 0.53192 0.53617 0.54187 0.56187 0.60098 Eigenvalues --- 0.64841 0.68389 1.30565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.02379430D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54672 0.45328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 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3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.853922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946517 6.664028 2 9 0 -2.012785 10.802632 2.890060 3 9 0 2.348983 9.531840 -0.058557 4 8 0 1.107079 8.410642 4.440559 5 7 0 1.134663 11.169482 5.058014 6 7 0 2.181902 10.899875 5.862991 7 7 0 2.704193 12.552623 4.414223 8 7 0 -0.482828 7.355925 6.490472 9 7 0 3.712403 4.226338 12.040522 10 6 0 3.095874 11.753436 5.441928 11 6 0 1.464751 12.150878 4.199202 12 6 0 -0.086661 10.392510 5.137512 13 6 0 -0.045098 9.172607 4.181972 14 6 0 -1.330100 8.307384 4.365563 15 6 0 -1.303042 7.078783 3.446449 16 6 0 -1.462951 7.860298 5.798203 17 6 0 -2.194780 7.255450 8.035238 18 6 0 -0.875931 7.013144 7.769426 19 6 0 2.938018 4.699501 11.321371 20 6 0 0.107562 6.424897 8.696869 21 6 0 -0.142916 6.372958 10.074334 22 6 0 0.779641 5.805053 10.938670 23 6 0 1.975812 5.286779 10.428239 24 6 0 2.242450 5.340875 9.055915 25 6 0 1.310283 5.907865 8.199588 26 6 0 0.060303 9.664760 2.743495 27 6 0 1.174488 9.354232 1.964876 28 6 0 1.264602 9.844093 0.671034 29 6 0 0.284934 10.642493 0.103243 30 6 0 -0.831518 10.958369 0.871050 31 6 0 -0.921441 10.467664 2.162810 32 1 0 4.075743 11.805733 5.894780 33 1 0 0.778498 12.534892 3.456729 34 1 0 0.975848 7.977038 5.303249 35 1 0 -2.195569 8.927427 4.118256 36 1 0 -2.751335 7.050699 8.937700 37 1 0 -1.056989 6.793783 10.479180 38 1 0 0.584509 5.767963 12.004334 39 1 0 3.171516 4.938042 8.668720 40 1 0 1.505957 5.947315 7.134322 41 1 0 1.965217 8.737794 2.372436 42 1 0 0.398070 11.004573 -0.911457 43 1 0 -1.631136 11.579044 0.484328 44 1 0 -0.934596 11.038108 4.903017 45 1 0 -0.171758 10.052265 6.171078 46 1 0 -0.414842 6.478787 3.655070 47 1 0 -2.190667 6.464218 3.610641 48 1 0 -1.282596 7.385427 2.398277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827357 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661090 4.226016 4.800151 0.000000 5 N 5.455146 3.839405 5.507789 2.827226 0.000000 6 N 5.986255 5.142293 6.079816 3.061836 1.348105 7 N 7.641746 5.256940 5.408980 4.439310 2.188829 8 N 2.555538 5.213782 7.459460 2.800424 4.383084 9 N 9.343931 12.639477 13.281377 9.058452 10.178773 10 C 7.259311 5.789167 5.979020 4.016506 2.082005 11 C 6.584685 3.952832 5.076391 3.765043 1.345234 12 C 4.072733 2.988175 5.802779 2.416311 1.449703 13 C 4.022283 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978159 5.882838 2.440518 3.840071 15 C 3.723123 3.831496 5.624931 2.927591 5.027262 16 C 1.734242 4.173361 7.185161 2.958231 4.271554 17 C 1.717014 6.252078 9.557052 5.015821 5.938745 18 C 2.539577 6.281789 8.832962 4.119064 5.354380 19 C 8.188858 11.525869 12.377448 8.029352 9.183811 20 C 3.984579 7.574924 9.556911 4.801915 6.066901 21 C 4.696790 8.644780 10.902457 6.119973 7.057076 22 C 6.071795 9.876920 11.717114 7.008691 7.967763 23 C 6.755484 10.156657 11.319571 6.809224 8.009560 24 C 6.293526 9.271223 10.032405 5.658096 7.154234 25 C 4.977552 7.949378 9.077943 4.520562 6.130656 26 C 5.240614 2.369372 3.620390 2.355542 2.962336 27 C 6.417437 3.621123 2.346330 2.650266 3.586672 28 C 7.575647 4.072363 1.343759 4.035953 4.584663 29 C 7.801413 3.615453 2.349474 4.946654 5.054652 30 C 6.868303 2.344365 3.607595 4.794837 4.630453 31 C 5.548478 1.353561 4.062747 3.678909 3.619712 32 H 8.064174 6.863288 6.602614 4.738604 3.123291 33 H 6.733474 3.333631 4.882825 4.252684 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205786 35 H 2.834127 2.249060 6.201938 3.358337 4.123154 36 H 2.452942 7.155167 10.634940 6.079562 6.864205 37 H 4.417864 8.635923 11.407958 6.615313 7.303364 38 H 6.771310 10.731440 12.759054 8.029167 8.816487 39 H 7.120638 9.729506 9.896712 5.847922 7.484438 40 H 4.918398 7.346387 8.080657 3.671981 5.632046 41 H 6.582735 4.511761 2.586023 2.262866 3.716887 42 H 8.833872 4.506055 2.588908 5.989595 6.017005 43 H 7.290963 2.556564 4.508561 5.760934 5.360596 44 H 4.095609 2.295634 6.137422 3.359446 2.079210 45 H 3.531131 3.836341 6.740425 2.706482 2.047882 46 H 4.207350 4.672719 5.545348 2.581725 5.135352 47 H 3.480958 4.401445 6.594069 3.918221 5.940725 48 H 4.619050 3.528784 4.881751 3.306437 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478181 6.439998 0.000000 9 N 9.221736 11.335958 7.628718 0.000000 10 C 1.319547 1.359518 5.765818 10.028896 0.000000 11 C 2.201706 1.320549 5.659908 11.372624 2.088753 12 C 2.435184 3.602513 3.347879 10.005304 3.474669 13 C 3.281587 4.363147 2.970035 10.017045 4.256040 14 C 4.614917 5.856615 2.477576 10.049217 5.711662 15 C 5.708350 6.852551 3.164748 10.351291 6.721963 16 C 4.746386 6.426384 1.301641 8.885747 6.005527 17 C 6.095559 8.072900 2.308067 7.753234 7.412702 18 C 5.300143 7.400034 1.381214 6.860129 6.607787 19 C 8.295195 10.461113 6.488171 1.157901 9.184268 20 C 5.688513 7.914074 2.466488 5.385959 6.922281 21 C 6.605540 8.850488 3.731733 4.830876 7.803748 22 C 7.327077 9.581336 4.877038 3.508207 8.423916 23 C 7.238150 9.459990 5.082548 2.596101 8.242299 24 C 6.410999 8.588819 4.250773 3.508680 7.410140 25 C 5.580284 7.773338 2.869356 4.832234 6.705500 26 C 3.969628 4.256905 4.434585 11.373169 4.567144 27 C 4.312679 4.309177 5.217369 11.586844 4.640884 28 C 5.377038 4.839424 6.565847 12.915733 5.455326 29 C 6.069549 5.299619 7.224104 13.979027 6.134911 30 C 5.831260 5.253282 6.684092 13.810306 6.078607 31 C 4.848596 4.749857 5.348266 12.569640 5.342719 32 H 2.099577 2.151986 6.398141 9.764701 1.080719 33 H 3.230003 2.150677 6.133208 12.301275 3.149908 34 H 3.211052 4.971270 1.980660 8.182135 4.333005 35 H 5.108513 6.102238 3.321221 10.943796 6.143111 36 H 6.971859 8.971945 3.350852 7.706129 8.278044 37 H 6.975644 9.170301 4.068840 5.637080 8.198679 38 H 8.161144 10.398771 5.836395 3.487355 9.230277 39 H 6.662949 8.735042 4.893378 3.488285 7.541054 40 H 5.157619 7.243259 2.520712 5.648094 6.253245 41 H 4.111632 4.389521 4.986051 10.811002 4.449075 42 H 7.006152 6.006458 8.299227 14.989431 6.942943 43 H 6.628013 5.931865 7.431495 14.702426 6.852215 44 H 3.263927 3.971581 4.035167 10.905906 4.128778 45 H 2.520531 4.196358 2.732952 9.136658 3.755405 46 H 5.582474 6.869948 2.968754 9.613713 6.583306 47 H 6.623254 7.853285 3.464864 10.531725 7.699154 48 H 6.029787 6.830698 4.169719 11.309409 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826961 3.914085 2.550983 1.534589 0.000000 16 C 5.434826 2.956820 2.518862 1.506650 2.483362 17 C 7.216132 4.762575 4.810850 3.914173 4.677969 18 C 6.679941 4.355460 4.268886 3.669824 4.344521 19 C 10.412436 8.933037 8.937487 8.922831 9.255375 20 C 7.406607 5.333732 5.287486 4.936683 5.475790 21 C 8.395602 6.366488 6.524380 6.143409 6.765570 22 C 9.282203 7.446386 7.594312 7.342915 7.879932 23 C 9.283208 7.636366 7.628866 7.537185 7.918810 24 C 8.400513 6.804238 6.608356 6.600204 6.859806 25 C 7.416344 5.607120 5.351339 5.237276 5.549130 26 C 3.205050 2.506498 1.523988 2.531164 3.006681 27 C 3.591337 3.568492 2.536906 3.623830 3.675715 28 C 4.220105 4.698521 3.806954 4.769014 4.684300 29 C 4.521513 5.054150 4.348047 5.121370 5.137969 30 C 4.215629 4.367803 3.843124 4.414513 4.680406 31 C 3.560059 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181544 6.618164 7.567676 33 H 1.081516 2.857155 3.536842 4.810820 5.839695 34 H 4.344985 2.644031 1.931056 2.511131 3.073745 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138831 5.719232 5.868829 4.950112 5.679100 37 H 8.631093 6.513508 6.807169 6.304117 7.042803 38 H 10.121092 8.306030 8.554376 8.274370 8.861066 39 H 8.655324 7.268862 6.957661 7.080548 7.202538 40 H 6.863004 5.126737 4.639466 4.612935 4.771907 41 H 3.903420 3.820201 2.739498 3.875167 3.819338 42 H 5.345153 6.099149 5.430978 6.173195 6.107124 43 H 4.869477 5.044343 4.688180 5.085113 5.397607 44 H 2.736874 1.091228 2.188883 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000131 4.197924 2.769658 2.164779 1.091979 47 H 6.785764 4.710590 3.502179 2.169734 1.092029 48 H 5.787986 4.239837 2.811935 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024376 2.501949 3.721252 1.401016 22 C 5.973077 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195764 4.264043 1.438200 2.789859 24 C 5.539872 4.939270 3.765081 2.455090 2.421108 25 C 4.155655 3.758784 2.487210 3.722257 1.400410 26 C 3.861040 6.236402 5.759130 10.320610 6.778024 27 C 4.886954 7.253009 6.586175 10.598139 7.418831 28 C 6.137007 8.538144 7.936204 11.945578 8.800209 29 C 6.574822 8.974273 8.560966 12.969364 9.574444 30 C 5.854365 8.178978 7.946972 12.751158 9.092726 31 C 4.506404 6.813598 6.585584 11.491143 7.752208 32 H 6.800950 8.037791 7.141588 9.013370 7.249245 33 H 5.688447 7.594447 7.199041 11.309707 8.077206 34 H 2.491255 4.247038 3.231131 7.128124 3.831412 35 H 2.120782 4.258903 4.328621 9.803772 5.703575 36 H 3.488814 1.079868 2.209845 6.601421 2.936481 37 H 4.818070 2.735061 2.724641 4.588615 2.160761 38 H 6.861925 5.068608 4.649495 2.673398 3.405637 39 H 6.185283 5.879524 4.636443 2.673571 3.405780 40 H 3.776126 4.027197 2.685654 4.597741 2.150615 41 H 4.925263 7.181242 6.338299 9.865981 6.985615 42 H 7.639988 10.041023 9.639103 13.994547 10.647899 43 H 6.488038 8.719370 8.630784 13.625226 9.850591 44 H 3.343500 5.070244 4.941667 9.816840 6.063095 45 H 2.571174 3.922994 3.505258 8.052845 4.428932 46 H 2.756833 4.791374 4.174454 8.554514 5.069078 47 H 2.695188 4.494789 4.396060 9.427247 5.581498 48 H 3.437663 5.711768 5.399371 10.229828 6.521304 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386979 0.000000 26 C 8.038560 9.087115 9.049375 7.956406 6.741339 27 C 8.739957 9.658237 9.424161 8.217689 7.125133 28 C 10.121855 11.044156 10.792497 9.567727 8.495593 29 C 10.855166 11.876532 11.753650 10.587226 9.434979 30 C 10.305367 11.424073 11.462456 10.392186 9.154363 31 C 8.942311 10.082129 10.176098 9.154729 7.887651 32 H 8.048651 8.503720 8.213326 7.426178 6.909758 33 H 9.089066 10.063308 10.127718 9.232980 8.166700 34 H 5.156351 6.042680 5.873921 4.757745 3.575207 35 H 6.798056 8.069643 8.394679 7.545849 6.169767 36 H 2.924914 4.245386 5.261088 5.279712 4.283412 37 H 1.084677 2.135867 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328019 9.131643 8.763879 7.502320 6.511001 42 H 11.934493 12.946278 12.797310 11.611534 10.479490 43 H 11.013008 12.183763 12.307886 11.286786 10.016959 44 H 7.009486 8.170225 8.489779 7.732958 6.498173 45 H 5.364097 6.455532 6.741316 6.028920 4.846375 46 H 6.425893 7.411581 7.280929 6.125780 4.894349 47 H 6.780925 7.934559 8.076234 7.110937 5.798673 48 H 7.825970 8.926853 8.916380 7.805785 6.523911 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535172 5.465463 6.248046 7.018922 7.073691 33 H 3.043380 3.535397 3.903433 3.882093 3.429768 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742733 4.022000 4.969547 5.021421 4.065674 36 H 7.287441 8.326981 9.605653 10.008373 9.166593 37 H 8.326564 9.166720 10.530618 11.147797 10.474291 38 H 10.060962 10.677083 12.063211 12.864165 12.365090 39 H 8.193277 8.272386 9.574374 10.688335 10.633544 40 H 5.932004 6.200009 7.550975 8.542344 8.354820 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989529 4.916485 4.968057 4.034072 45 H 3.457215 4.471215 5.688317 6.113555 5.417250 46 H 3.347709 3.694713 4.801072 5.517391 5.290656 47 H 4.007777 4.731278 5.657184 5.990695 5.435995 48 H 2.667942 3.178252 3.939115 4.281683 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378862 0.000000 33 H 2.972785 4.165045 0.000000 34 H 4.434555 4.961670 4.921648 0.000000 35 H 2.796337 7.125310 4.721917 3.516438 0.000000 36 H 7.805337 8.858820 8.519222 5.287649 5.201733 37 H 9.092732 8.513595 9.254413 5.685313 6.805156 38 H 11.009571 9.272002 10.903692 7.066661 8.938751 39 H 9.468678 7.461738 9.518587 5.038139 8.088727 40 H 7.144350 6.516235 7.579581 2.784532 5.628411 41 H 3.371822 5.125766 4.123341 3.185477 4.516192 42 H 3.388288 7.777661 4.644098 6.937029 6.028226 43 H 2.134511 7.867202 3.944002 6.556891 4.533773 44 H 2.798985 5.164914 2.695701 3.630445 2.580868 45 H 4.098877 4.603505 3.799226 2.525212 3.094374 46 H 4.288895 7.318334 6.175744 2.625885 3.062902 47 H 4.442379 8.544997 6.759639 3.896198 2.514975 48 H 3.112244 7.776660 5.646717 3.726853 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304989 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294110 4.960019 4.302056 0.000000 40 H 4.753332 4.298055 4.959662 2.479334 0.000000 41 H 8.258017 8.867480 10.173480 7.452279 5.538343 42 H 11.070581 12.230886 13.938239 11.673671 9.567540 43 H 9.655064 11.096190 13.091535 11.582428 9.261757 44 H 5.956395 7.008771 8.972781 8.261445 6.070518 45 H 4.828852 5.473672 7.276954 6.600831 4.537971 46 H 5.804521 6.861491 8.438850 6.353939 4.009629 47 H 5.388494 6.969266 8.867945 7.527707 5.133083 48 H 6.710684 8.105673 9.918598 8.071385 5.681048 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965336 4.505840 0.000000 45 H 4.552381 7.168954 6.066298 1.778141 0.000000 46 H 3.523201 6.480489 6.127447 4.755515 4.377115 47 H 4.896292 6.911278 6.020661 4.916139 4.848290 48 H 3.518218 5.184323 4.622890 4.442624 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991521656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000031 -0.000018 0.000024 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2334 2301. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000194 -0.000003056 -0.000001341 2 9 -0.000001018 -0.000001287 -0.000000274 3 9 0.000001084 0.000003011 0.000000907 4 8 0.000000546 0.000000846 0.000000368 5 7 -0.000002367 0.000000833 0.000001065 6 7 -0.000001992 0.000001407 0.000001058 7 7 -0.000002909 0.000002089 0.000001958 8 7 0.000000547 -0.000000873 -0.000000648 9 7 0.000001138 0.000001281 0.000000022 10 6 -0.000002557 0.000002458 0.000001700 11 6 -0.000002686 0.000001059 0.000001314 12 6 -0.000001191 -0.000000422 0.000000187 13 6 -0.000000305 0.000000131 0.000000141 14 6 0.000000856 -0.000000923 -0.000000534 15 6 0.000001806 -0.000000903 -0.000000831 16 6 0.000000246 -0.000001715 -0.000000675 17 6 -0.000000097 -0.000002740 -0.000001056 18 6 0.000000487 -0.000001474 -0.000001080 19 6 0.000001178 0.000000767 0.000000004 20 6 0.000000579 -0.000000986 -0.000000341 21 6 0.000000174 -0.000001527 -0.000000638 22 6 0.000000485 -0.000000987 -0.000000645 23 6 0.000000927 0.000000145 -0.000000070 24 6 0.000001209 0.000000783 -0.000000102 25 6 0.000001489 -0.000000003 -0.000000341 26 6 0.000000064 0.000000434 0.000000010 27 6 0.000000593 0.000001446 0.000000513 28 6 0.000000464 0.000001937 0.000000704 29 6 0.000000193 0.000001308 0.000000374 30 6 -0.000000369 0.000000101 0.000000258 31 6 -0.000000496 -0.000000231 -0.000000030 32 1 -0.000002867 0.000003007 0.000002096 33 1 -0.000002608 0.000000957 0.000001073 34 1 0.000000506 0.000000584 0.000000001 35 1 0.000000104 -0.000001790 -0.000000800 36 1 0.000000080 -0.000003443 -0.000001398 37 1 -0.000000328 -0.000002299 -0.000000901 38 1 0.000000006 -0.000001362 -0.000000563 39 1 0.000001879 0.000001570 0.000000130 40 1 0.000001530 0.000000581 -0.000000237 41 1 0.000000863 0.000002132 0.000000635 42 1 0.000000168 0.000001573 0.000000649 43 1 -0.000000842 -0.000000425 0.000000069 44 1 -0.000001963 -0.000000944 0.000000125 45 1 -0.000001537 -0.000000557 0.000000217 46 1 0.000002330 -0.000000158 -0.000000776 47 1 0.000002362 -0.000001677 -0.000001399 48 1 0.000002044 -0.000000659 -0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003443 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000056 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 57 DE= -4.55D-12 DEPred=-3.85D-11 R= 1.18D-01 Trust test= 1.18D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00236 0.00296 0.00349 0.00690 Eigenvalues --- 0.00780 0.00987 0.01292 0.01381 0.01651 Eigenvalues --- 0.01734 0.01815 0.01914 0.02098 0.02105 Eigenvalues --- 0.02152 0.02160 0.02191 0.02197 0.02204 Eigenvalues --- 0.02208 0.02212 0.02226 0.02234 0.02244 Eigenvalues --- 0.02261 0.02268 0.02273 0.02289 0.02396 Eigenvalues --- 0.02490 0.02619 0.02777 0.03596 0.04408 Eigenvalues --- 0.04749 0.04860 0.05145 0.05428 0.05556 Eigenvalues --- 0.05664 0.05786 0.05985 0.06731 0.07042 Eigenvalues --- 0.07855 0.08460 0.08776 0.09456 0.12778 Eigenvalues --- 0.14610 0.15487 0.15859 0.15970 0.15985 Eigenvalues --- 0.16000 0.16003 0.16003 0.16005 0.16012 Eigenvalues --- 0.16022 0.16048 0.16212 0.17472 0.17828 Eigenvalues --- 0.18998 0.19599 0.21309 0.21918 0.22018 Eigenvalues --- 0.22759 0.22938 0.23252 0.23617 0.24145 Eigenvalues --- 0.24644 0.24753 0.24819 0.24950 0.25027 Eigenvalues --- 0.25155 0.25424 0.25866 0.25943 0.26934 Eigenvalues --- 0.28289 0.29395 0.30124 0.30478 0.31297 Eigenvalues --- 0.33253 0.33973 0.34341 0.34553 0.34594 Eigenvalues --- 0.34685 0.34744 0.34981 0.35411 0.35490 Eigenvalues --- 0.35505 0.35521 0.35547 0.35586 0.35664 Eigenvalues --- 0.35813 0.35968 0.36206 0.36299 0.37446 Eigenvalues --- 0.38955 0.39377 0.40170 0.42389 0.42583 Eigenvalues --- 0.43083 0.43833 0.45828 0.46079 0.46576 Eigenvalues --- 0.46970 0.47000 0.47206 0.47396 0.47674 Eigenvalues --- 0.48052 0.49588 0.50355 0.50670 0.52484 Eigenvalues --- 0.52992 0.53647 0.54201 0.56083 0.60053 Eigenvalues --- 0.64878 0.68353 1.30810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.18663369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66435 0.33565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 -0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92535 0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 -0.00000 0.00000 0.00000 2.08642 A55 2.10285 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.110284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.946519 6.664028 2 9 0 -2.012785 10.802630 2.890059 3 9 0 2.348988 9.531846 -0.058554 4 8 0 1.107082 8.410645 4.440561 5 7 0 1.134656 11.169486 5.058016 6 7 0 2.181899 10.899879 5.862988 7 7 0 2.704179 12.552635 4.414226 8 7 0 -0.482828 7.355920 6.490469 9 7 0 3.712399 4.226329 12.040520 10 6 0 3.095867 11.753445 5.441926 11 6 0 1.464738 12.150887 4.199208 12 6 0 -0.086665 10.392509 5.137513 13 6 0 -0.045097 9.172607 4.181973 14 6 0 -1.330096 8.307380 4.365561 15 6 0 -1.303033 7.078778 3.446448 16 6 0 -1.462950 7.860295 5.798201 17 6 0 -2.194778 7.255453 8.035238 18 6 0 -0.875930 7.013143 7.769424 19 6 0 2.938015 4.699494 11.321370 20 6 0 0.107563 6.424895 8.696868 21 6 0 -0.142903 6.372983 10.074336 22 6 0 0.779653 5.805077 10.938672 23 6 0 1.975810 5.286774 10.428238 24 6 0 2.242435 5.340844 9.055911 25 6 0 1.310270 5.907835 8.199583 26 6 0 0.060305 9.664761 2.743496 27 6 0 1.174491 9.354235 1.964878 28 6 0 1.264606 9.844097 0.671036 29 6 0 0.284937 10.642495 0.103245 30 6 0 -0.831516 10.958369 0.871051 31 6 0 -0.921440 10.467663 2.162810 32 1 0 4.075737 11.805743 5.894775 33 1 0 0.778481 12.534903 3.456738 34 1 0 0.975850 7.977037 5.303249 35 1 0 -2.195567 8.927421 4.118251 36 1 0 -2.751331 7.050703 8.937701 37 1 0 -1.056965 6.793832 10.479184 38 1 0 0.584531 5.768008 12.004339 39 1 0 3.171491 4.937989 8.668713 40 1 0 1.505933 5.947265 7.134314 41 1 0 1.965221 8.737799 2.372439 42 1 0 0.398074 11.004576 -0.911456 43 1 0 -1.631135 11.579043 0.484328 44 1 0 -0.934602 11.038103 4.903019 45 1 0 -0.171761 10.052263 6.171079 46 1 0 -0.414831 6.478785 3.655072 47 1 0 -2.190656 6.464210 3.610639 48 1 0 -1.282584 7.385421 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827354 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455139 3.839402 5.507791 2.827227 0.000000 6 N 5.986252 5.142290 6.079811 3.061832 1.348105 7 N 7.641739 5.256934 5.408982 4.439312 2.188829 8 N 2.555538 5.213783 7.459460 2.800425 4.383088 9 N 9.343930 12.639478 13.281378 9.058452 10.178780 10 C 7.259306 5.789162 5.979015 4.016505 2.082005 11 C 6.584677 3.952826 5.076397 3.765047 1.345234 12 C 4.072726 2.988175 5.802781 2.416310 1.449703 13 C 4.022281 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723127 3.831499 5.624930 2.927590 5.027263 16 C 1.734242 4.173361 7.185161 2.958233 4.271555 17 C 1.717015 6.252076 9.557052 5.015820 5.938740 18 C 2.539577 6.281788 8.832961 4.119063 5.354379 19 C 8.188857 11.525870 12.377449 8.029352 9.183817 20 C 3.984578 7.574923 9.556911 4.801915 6.066903 21 C 4.696790 8.644771 10.902449 6.119963 7.057057 22 C 6.071795 9.876913 11.717107 7.008683 7.967749 23 C 6.755483 10.156658 11.319572 6.809224 8.009565 24 C 6.293524 9.271231 10.032414 5.658106 7.154258 25 C 4.977551 7.949387 9.077952 4.520574 6.130681 26 C 5.240612 2.369373 3.620390 2.355542 2.962336 27 C 6.417436 3.621123 2.346331 2.650266 3.586674 28 C 7.575646 4.072362 1.343759 4.035953 4.584664 29 C 7.801412 3.615453 2.349474 4.946654 5.054652 30 C 6.868301 2.344365 3.607595 4.794837 4.630452 31 C 5.548476 1.353561 4.062747 3.678909 3.619710 32 H 8.064171 6.863283 6.602606 4.738601 3.123292 33 H 6.733464 3.333626 4.882839 4.252691 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205790 35 H 2.834128 2.249061 6.201936 3.358337 4.123154 36 H 2.452944 7.155165 10.634940 6.079562 6.864199 37 H 4.417865 8.635906 11.407943 6.615297 7.303328 38 H 6.771311 10.731429 12.759042 8.029155 8.816462 39 H 7.120636 9.729521 9.896728 5.847940 7.484477 40 H 4.918396 7.346404 8.080675 3.672006 5.632091 41 H 6.582735 4.511761 2.586023 2.262866 3.716890 42 H 8.833871 4.506055 2.588908 5.989595 6.017005 43 H 7.290960 2.556563 4.508561 5.760934 5.360594 44 H 4.095598 2.295633 6.137424 3.359446 2.079210 45 H 3.531123 3.836341 6.740426 2.706481 2.047882 46 H 4.207354 4.672722 5.545349 2.581724 5.135352 47 H 3.480966 4.401449 6.594068 3.918221 5.940726 48 H 4.619055 3.528790 4.881749 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478186 6.440003 0.000000 9 N 9.221746 11.335971 7.628718 0.000000 10 C 1.319547 1.359518 5.765824 10.028910 0.000000 11 C 2.201706 1.320549 5.659912 11.372633 2.088753 12 C 2.435184 3.602513 3.347880 10.005307 3.474669 13 C 3.281584 4.363147 2.970036 10.017046 4.256038 14 C 4.614916 5.856614 2.477575 10.049216 5.711661 15 C 5.708347 6.852551 3.164744 10.351284 6.721961 16 C 4.746388 6.426384 1.301641 8.885747 6.005528 17 C 6.095557 8.072896 2.308068 7.753232 7.412700 18 C 5.300145 7.400034 1.381214 6.860128 6.607790 19 C 8.295204 10.461125 6.488171 1.157900 9.184280 20 C 5.688517 7.914078 2.466488 5.385959 6.922287 21 C 6.605523 8.850470 3.731731 4.830876 7.803731 22 C 7.327064 9.581322 4.877036 3.508207 8.423903 23 C 7.238158 9.460000 5.082548 2.596101 8.242310 24 C 6.411029 8.588852 4.250774 3.508679 7.410175 25 C 5.580315 7.773369 2.869359 4.832234 6.705534 26 C 3.969624 4.256903 4.434585 11.373170 4.567140 27 C 4.312673 4.309178 5.217369 11.586844 4.640879 28 C 5.377032 4.839424 6.565848 12.915734 5.455321 29 C 6.069544 5.299616 7.224104 13.979028 6.134905 30 C 5.831255 5.253277 6.684092 13.810307 6.078601 31 C 4.848592 4.749852 5.348267 12.569641 5.342714 32 H 2.099577 2.151986 6.398147 9.764718 1.080719 33 H 3.230004 2.150677 6.133212 12.301284 3.149908 34 H 3.211054 4.971275 1.980661 8.182135 4.333008 35 H 5.108513 6.102237 3.321221 10.943796 6.143110 36 H 6.971856 8.971938 3.350852 7.706127 8.278040 37 H 6.975609 9.170263 4.068835 5.637080 8.198642 38 H 8.161119 10.398744 5.836392 3.487355 9.230251 39 H 6.662996 8.735094 4.893382 3.488284 7.541109 40 H 5.157672 7.243313 2.520717 5.648094 6.253303 41 H 4.111627 4.389525 4.986051 10.811003 4.449071 42 H 7.006146 6.006455 8.299227 14.989432 6.942936 43 H 6.628008 5.931858 7.431495 14.702427 6.852208 44 H 3.263928 3.971581 4.035167 10.905907 4.128779 45 H 2.520534 4.196359 2.732954 9.136659 3.755407 46 H 5.582470 6.869948 2.968748 9.613705 6.583304 47 H 6.623253 7.853284 3.464859 10.531718 7.699152 48 H 6.029784 6.830698 4.169715 11.309402 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956819 2.518862 1.506650 2.483361 17 C 7.216125 4.762569 4.810848 3.914174 4.677971 18 C 6.679940 4.355457 4.268885 3.669823 4.344519 19 C 10.412444 8.933039 8.937487 8.922830 9.255369 20 C 7.406609 5.333731 5.287485 4.936682 5.475787 21 C 8.395583 6.366472 6.524370 6.143406 6.765570 22 C 9.282189 7.446373 7.594304 7.342912 7.879930 23 C 9.283214 7.636367 7.628866 7.537183 7.918805 24 C 8.400540 6.804253 6.608365 6.600205 6.859798 25 C 7.416371 5.607138 5.351350 5.237278 5.549121 26 C 3.205051 2.506499 1.523988 2.531164 3.006682 27 C 3.591342 3.568493 2.536906 3.623829 3.675715 28 C 4.220110 4.698522 3.806954 4.769014 4.684301 29 C 4.521514 5.054151 4.348047 5.121370 5.137970 30 C 4.215627 4.367803 3.843125 4.414513 4.680409 31 C 3.560057 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181541 6.618162 7.567673 33 H 1.081516 2.857155 3.536846 4.810821 5.839701 34 H 4.344990 2.644032 1.931056 2.511130 3.073741 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138823 5.719225 5.868827 4.950113 5.679103 37 H 8.631056 6.513478 6.807152 6.304111 7.042806 38 H 10.121066 8.306010 8.554363 8.274366 8.861066 39 H 8.655367 7.268888 6.957677 7.080551 7.202527 40 H 6.863051 5.126770 4.639487 4.612939 4.771893 41 H 3.903427 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099150 5.430978 6.173195 6.107125 43 H 4.869474 5.044343 4.688180 5.085113 5.397610 44 H 2.736873 1.091228 2.188882 2.811071 4.234807 45 H 3.312195 1.091452 2.178620 2.765186 4.188675 46 H 6.000134 4.197923 2.769657 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939267 3.765081 2.455090 2.421107 25 C 4.155657 3.758782 2.487210 3.722257 1.400410 26 C 3.861040 6.236401 5.759129 10.320611 6.778023 27 C 4.886954 7.253008 6.586174 10.598140 7.418831 28 C 6.137008 8.538143 7.936203 11.945579 8.800209 29 C 6.574822 8.974272 8.560965 12.969364 9.574444 30 C 5.854365 8.178976 7.946970 12.751159 9.092726 31 C 4.506404 6.813596 6.585583 11.491143 7.752208 32 H 6.800952 8.037791 7.141592 9.013385 7.249252 33 H 5.688447 7.594440 7.199040 11.309714 8.077208 34 H 2.491256 4.247038 3.231130 7.128124 3.831412 35 H 2.120782 4.258904 4.328621 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735065 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185285 5.879521 4.636443 2.673570 3.405780 40 H 3.776129 4.027193 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338299 9.865982 6.985615 42 H 7.639988 10.041022 9.639103 13.994548 10.647899 43 H 6.488037 8.719368 8.630783 13.625227 9.850590 44 H 3.343497 5.070235 4.941663 9.816841 6.063092 45 H 2.571173 3.922987 3.505255 8.052846 4.428931 46 H 2.756833 4.791375 4.174452 8.554506 5.069073 47 H 2.695188 4.494793 4.396058 9.427241 5.581495 48 H 3.437663 5.711771 5.399369 10.229822 6.521301 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038551 9.087108 9.049375 7.956415 6.741349 27 C 8.739948 9.658229 9.424161 8.217698 7.125142 28 C 10.121846 11.044148 10.792497 9.567736 8.495603 29 C 10.855157 11.876525 11.753650 10.587235 9.434989 30 C 10.305358 11.424066 11.462456 10.392194 9.154372 31 C 8.942302 10.082122 10.176098 9.154738 7.887660 32 H 8.048635 8.503708 8.213339 7.426217 6.909795 33 H 9.089048 10.063294 10.127723 9.233005 8.166725 34 H 5.156342 6.042673 5.873921 4.757754 3.575218 35 H 6.798053 8.069640 8.394678 7.545852 6.169769 36 H 2.924917 4.245388 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131636 8.763879 7.502329 6.511011 42 H 11.934485 12.946270 12.797311 11.611543 10.479499 43 H 11.012999 12.183755 12.307886 11.286794 10.016967 44 H 7.009469 8.170211 8.489778 7.732971 6.498187 45 H 5.364079 6.455518 6.741317 6.028936 4.846393 46 H 6.425892 7.411579 7.280923 6.125768 4.894338 47 H 6.780929 7.934561 8.076228 7.110924 5.798659 48 H 7.825969 8.926851 8.916375 7.805777 6.523903 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465456 6.248037 7.018913 7.073683 33 H 3.043387 3.535409 3.903446 3.882101 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287440 8.326980 9.605652 10.008372 9.166591 37 H 8.326547 9.166704 10.530602 11.147781 10.474274 38 H 10.060949 10.677071 12.063198 12.864152 12.365077 39 H 8.193293 8.272402 9.574390 10.688351 10.633559 40 H 5.932023 6.200029 7.550994 8.542362 8.354837 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347711 3.694714 4.801073 5.517394 5.290659 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667943 3.178251 3.939115 4.281685 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961672 4.921655 0.000000 35 H 2.796336 7.125309 4.721916 3.516437 0.000000 36 H 7.805336 8.858819 8.519212 5.287648 5.201734 37 H 9.092715 8.513559 9.254377 5.685298 6.805151 38 H 11.009559 9.271976 10.903667 7.066650 8.938747 39 H 9.468693 7.461799 9.518628 5.038155 8.088731 40 H 7.144368 6.516296 7.579625 2.784558 5.628416 41 H 3.371822 5.125759 4.123355 3.185477 4.516190 42 H 3.388289 7.777651 4.644107 6.937029 6.028225 43 H 2.134511 7.867194 3.944001 6.556891 4.533771 44 H 2.798985 5.164916 2.695699 3.630445 2.580866 45 H 4.098878 4.603507 3.799225 2.525213 3.094376 46 H 4.288898 7.318330 6.175750 2.625879 3.062902 47 H 4.442381 8.544995 6.759642 3.896195 2.514975 48 H 3.112248 7.776655 5.646725 3.726849 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867464 10.173468 7.452296 5.538364 42 H 11.070580 12.230869 13.938226 11.673687 9.567557 43 H 9.655062 11.096173 13.091522 11.582443 9.261773 44 H 5.956385 7.008739 8.972760 8.261468 6.070546 45 H 4.828845 5.473639 7.276932 6.600857 4.538005 46 H 5.804524 6.861493 8.438850 6.353925 4.009611 47 H 5.388500 6.969277 8.867951 7.527688 5.133059 48 H 6.710688 8.105674 9.918597 8.071375 5.681037 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480491 6.127450 4.755514 4.377113 47 H 4.896290 6.911279 6.020664 4.916138 4.848290 48 H 3.518215 5.184324 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991086469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000012 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1718 1448. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000170 -0.000003085 -0.000001292 2 9 -0.000000991 -0.000001321 -0.000000274 3 9 0.000001097 0.000003000 0.000000926 4 8 0.000000462 0.000000857 0.000000249 5 7 -0.000002075 0.000000764 0.000000901 6 7 -0.000002088 0.000001429 0.000001272 7 7 -0.000002999 0.000002150 0.000001853 8 7 0.000000684 -0.000000864 -0.000000662 9 7 0.000001245 0.000001254 0.000000121 10 6 -0.000002658 0.000002343 0.000001656 11 6 -0.000002531 0.000001312 0.000001263 12 6 -0.000001473 -0.000000326 0.000000299 13 6 -0.000000117 0.000000027 0.000000007 14 6 0.000000579 -0.000001118 -0.000000592 15 6 0.000001911 -0.000000862 -0.000000902 16 6 0.000000312 -0.000001519 -0.000000838 17 6 0.000000031 -0.000002705 -0.000001189 18 6 0.000000388 -0.000001580 -0.000000721 19 6 0.000001229 0.000000673 0.000000067 20 6 0.000000631 -0.000000993 -0.000000510 21 6 0.000000151 -0.000001517 -0.000000650 22 6 0.000000298 -0.000000936 -0.000000511 23 6 0.000000901 0.000000198 -0.000000223 24 6 0.000001407 0.000000731 -0.000000147 25 6 0.000001266 0.000000133 -0.000000327 26 6 -0.000000015 0.000000445 0.000000156 27 6 0.000000508 0.000001534 0.000000500 28 6 0.000000580 0.000001906 0.000000684 29 6 0.000000095 0.000001275 0.000000474 30 6 -0.000000421 0.000000145 0.000000190 31 6 -0.000000429 -0.000000285 0.000000061 32 1 -0.000002890 0.000002992 0.000002091 33 1 -0.000002633 0.000000847 0.000001123 34 1 0.000000511 0.000000584 0.000000081 35 1 0.000000142 -0.000001794 -0.000000784 36 1 0.000000048 -0.000003417 -0.000001444 37 1 -0.000000316 -0.000002381 -0.000000914 38 1 -0.000000000 -0.000001392 -0.000000571 39 1 0.000001880 0.000001599 0.000000131 40 1 0.000001554 0.000000592 -0.000000226 41 1 0.000000900 0.000002095 0.000000618 42 1 0.000000168 0.000001589 0.000000617 43 1 -0.000000800 -0.000000424 0.000000050 44 1 -0.000001892 -0.000000918 0.000000168 45 1 -0.000001514 -0.000000583 0.000000209 46 1 0.000002320 -0.000000190 -0.000000763 47 1 0.000002358 -0.000001650 -0.000001384 48 1 0.000002017 -0.000000614 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000037 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= -1.86D-11 DEPred=-9.11D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00178 0.00286 0.00346 0.00705 Eigenvalues --- 0.00809 0.00988 0.01278 0.01435 0.01646 Eigenvalues --- 0.01734 0.01815 0.01912 0.02097 0.02102 Eigenvalues --- 0.02151 0.02160 0.02191 0.02196 0.02203 Eigenvalues --- 0.02207 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02262 0.02268 0.02281 0.02289 0.02394 Eigenvalues --- 0.02489 0.02602 0.02773 0.03590 0.04416 Eigenvalues --- 0.04756 0.04870 0.05166 0.05428 0.05566 Eigenvalues --- 0.05663 0.05852 0.05991 0.06723 0.07038 Eigenvalues --- 0.07854 0.08481 0.08786 0.09482 0.12770 Eigenvalues --- 0.14593 0.15609 0.15877 0.15971 0.15987 Eigenvalues --- 0.16000 0.16003 0.16003 0.16006 0.16011 Eigenvalues --- 0.16022 0.16047 0.16197 0.17424 0.17863 Eigenvalues --- 0.18974 0.19762 0.21557 0.21929 0.22038 Eigenvalues --- 0.22715 0.22950 0.23267 0.23640 0.24132 Eigenvalues --- 0.24648 0.24751 0.24878 0.24949 0.25031 Eigenvalues --- 0.25172 0.25529 0.25907 0.26052 0.26992 Eigenvalues --- 0.28188 0.29383 0.30151 0.30536 0.31215 Eigenvalues --- 0.33254 0.33953 0.34376 0.34553 0.34608 Eigenvalues --- 0.34679 0.34749 0.34964 0.35405 0.35491 Eigenvalues --- 0.35502 0.35524 0.35546 0.35590 0.35678 Eigenvalues --- 0.35812 0.35967 0.36185 0.36324 0.37542 Eigenvalues --- 0.39111 0.39349 0.40229 0.42454 0.42570 Eigenvalues --- 0.43080 0.43894 0.45827 0.46099 0.46562 Eigenvalues --- 0.46950 0.47024 0.47197 0.47381 0.47676 Eigenvalues --- 0.48057 0.49553 0.50299 0.50884 0.52654 Eigenvalues --- 0.53126 0.53646 0.54184 0.56162 0.60060 Eigenvalues --- 0.64909 0.68430 1.30763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.06718622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51149487D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.319515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.946457 6.664008 2 9 0 -2.012776 10.802657 2.890078 3 9 0 2.348960 9.531827 -0.058571 4 8 0 1.107067 8.410619 4.440545 5 7 0 1.134690 11.169453 5.058018 6 7 0 2.181927 10.899828 5.862992 7 7 0 2.704238 12.552575 4.414231 8 7 0 -0.482834 7.355938 6.490473 9 7 0 3.712428 4.226422 12.040543 10 6 0 3.095910 11.753378 5.441931 11 6 0 1.464791 12.150848 4.199210 12 6 0 -0.086645 10.392498 5.137516 13 6 0 -0.045102 9.172599 4.181969 14 6 0 -1.330113 8.307391 4.365562 15 6 0 -1.303079 7.078798 3.446437 16 6 0 -1.462962 7.860292 5.798199 17 6 0 -2.194800 7.255394 8.035218 18 6 0 -0.875942 7.013129 7.769418 19 6 0 2.938037 4.699568 11.321387 20 6 0 0.107559 6.424902 8.696867 21 6 0 -0.142945 6.372917 10.074326 22 6 0 0.779618 5.805032 10.938667 23 6 0 1.975823 5.286824 10.428249 24 6 0 2.242487 5.340966 9.055932 25 6 0 1.310313 5.907935 8.199599 26 6 0 0.060296 9.664760 2.743495 27 6 0 1.174473 9.354222 1.964868 28 6 0 1.264586 9.844091 0.671028 29 6 0 0.284926 10.642506 0.103248 30 6 0 -0.831518 10.958392 0.871063 31 6 0 -0.921440 10.467680 2.162820 32 1 0 4.075781 11.805659 5.894781 33 1 0 0.778541 12.534874 3.456739 34 1 0 0.975840 7.977023 5.303240 35 1 0 -2.195577 8.927447 4.118268 36 1 0 -2.751360 7.050619 8.937671 37 1 0 -1.057046 6.793691 10.479163 38 1 0 0.584465 5.767907 12.004326 39 1 0 3.171579 4.938185 8.668746 40 1 0 1.506008 5.947420 7.134338 41 1 0 1.965197 8.737772 2.372419 42 1 0 0.398060 11.004591 -0.911451 43 1 0 -1.631130 11.579080 0.484348 44 1 0 -0.934571 11.038109 4.903028 45 1 0 -0.171743 10.052249 6.171081 46 1 0 -0.414884 6.478789 3.655044 47 1 0 -2.190709 6.464242 3.610630 48 1 0 -1.282638 7.385452 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827383 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661101 4.226016 4.800151 0.000000 5 N 5.455195 3.839407 5.507790 2.827224 0.000000 6 N 5.986301 5.142295 6.079822 3.061836 1.348105 7 N 7.641796 5.256946 5.408983 4.439307 2.188829 8 N 2.555538 5.213774 7.459459 2.800418 4.383059 9 N 9.343932 12.639455 13.281375 9.058443 10.178706 10 C 7.259357 5.789171 5.979026 4.016505 2.082005 11 C 6.584736 3.952836 5.076389 3.765039 1.345234 12 C 4.072781 2.988175 5.802779 2.416311 1.449703 13 C 4.022302 2.863182 4.882905 1.405336 2.479273 14 C 2.842520 2.978160 5.882837 2.440517 3.840071 15 C 3.723093 3.831492 5.624928 2.927593 5.027262 16 C 1.734243 4.173365 7.185161 2.958232 4.271558 17 C 1.717014 6.252093 9.557056 5.015829 5.938777 18 C 2.539577 6.281789 8.832964 4.119065 5.354377 19 C 8.188859 11.525850 12.377447 8.029343 9.183750 20 C 3.984579 7.574917 9.556912 4.801913 6.066876 21 C 4.696788 8.644783 10.902472 6.119987 7.057085 22 C 6.071794 9.876917 11.717127 7.008701 7.967754 23 C 6.755484 10.156641 11.319570 6.809217 8.009507 24 C 6.293528 9.271197 10.032389 5.658069 7.154145 25 C 4.977555 7.949354 9.077926 4.520534 6.130574 26 C 5.240628 2.369372 3.620390 2.355542 2.962337 27 C 6.417445 3.621123 2.346331 2.650265 3.586673 28 C 7.575654 4.072363 1.343759 4.035952 4.584664 29 C 7.801424 3.615453 2.349474 4.946653 5.054653 30 C 6.868318 2.344365 3.607595 4.794836 4.630455 31 C 5.548497 1.353561 4.062747 3.678908 3.619714 32 H 8.064219 6.863292 6.602623 4.738603 3.123291 33 H 6.733525 3.333636 4.882818 4.252679 2.134317 34 H 4.167520 4.768583 5.749077 0.974407 3.205772 35 H 2.834131 2.249062 6.201940 3.358337 4.123153 36 H 2.452942 7.155186 10.634944 6.079573 6.864247 37 H 4.417861 8.635939 11.407984 6.615342 7.303411 38 H 6.771308 10.731444 12.759076 8.029186 8.816498 39 H 7.120641 9.729470 9.896682 5.847880 7.484315 40 H 4.918403 7.346353 8.080623 3.671924 5.631927 41 H 6.582740 4.511761 2.586023 2.262865 3.716887 42 H 8.833882 4.506055 2.588908 5.989594 6.017006 43 H 7.290981 2.556564 4.508561 5.760934 5.360598 44 H 4.095665 2.295633 6.137420 3.359446 2.079210 45 H 3.531184 3.836339 6.740426 2.706484 2.047882 46 H 4.207321 4.672715 5.545341 2.581727 5.135352 47 H 3.480910 4.401443 6.594066 3.918223 5.940725 48 H 4.619023 3.528778 4.881750 3.306441 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478152 6.439973 0.000000 9 N 9.221654 11.335868 7.628720 0.000000 10 C 1.319547 1.359518 5.765790 10.028800 0.000000 11 C 2.201706 1.320549 5.659885 11.372550 2.088753 12 C 2.435184 3.602514 3.347858 10.005259 3.474669 13 C 3.281587 4.363147 2.970027 10.017030 4.256041 14 C 4.614916 5.856615 2.477578 10.049222 5.711662 15 C 5.708351 6.852551 3.164769 10.351329 6.721964 16 C 4.746388 6.426387 1.301641 8.885749 6.005528 17 C 6.095589 8.072933 2.308067 7.753235 7.412733 18 C 5.300137 7.400029 1.381214 6.860129 6.607781 19 C 8.295119 10.461032 6.488173 1.157901 9.184180 20 C 5.688481 7.914044 2.466489 5.385960 6.922248 21 C 6.605549 8.850497 3.731736 4.830875 7.803757 22 C 7.327065 9.581323 4.877040 3.508206 8.423902 23 C 7.238084 9.459923 5.082549 2.596101 8.242225 24 C 6.410887 8.588708 4.250772 3.508680 7.410018 25 C 5.580182 7.773241 2.869355 4.832235 6.705393 26 C 3.969631 4.256908 4.434580 11.373156 4.567148 27 C 4.312683 4.309179 5.217366 11.586836 4.640888 28 C 5.377043 4.839427 6.565845 12.915727 5.455332 29 C 6.069554 5.299624 7.224101 13.979017 6.134918 30 C 5.831264 5.253288 6.684088 13.810291 6.078613 31 C 4.848599 4.749861 5.348261 12.569624 5.342724 32 H 2.099577 2.151986 6.398112 9.764591 1.080719 33 H 3.230003 2.150677 6.133188 12.301209 3.149908 34 H 3.211037 4.971255 1.980656 8.182125 4.332989 35 H 5.108511 6.102240 3.321218 10.943793 6.143110 36 H 6.971899 8.971989 3.350852 7.706131 8.278086 37 H 6.975697 9.170355 4.068844 5.637079 8.198735 38 H 8.161157 10.398783 5.836398 3.487354 9.230290 39 H 6.662796 8.734887 4.893377 3.488285 7.540883 40 H 5.157473 7.243121 2.520709 5.648095 6.253093 41 H 4.111637 4.389522 4.986049 10.810999 4.449078 42 H 7.006157 6.006463 8.299225 14.989422 6.942949 43 H 6.628016 5.931871 7.431490 14.702409 6.852220 44 H 3.263926 3.971582 4.035150 10.905861 4.128778 45 H 2.520530 4.196358 2.732926 9.136609 3.755404 46 H 5.582477 6.869946 2.968782 9.613764 6.583307 47 H 6.623255 7.853285 3.464889 10.531775 7.699154 48 H 6.029790 6.830699 4.169736 11.309448 6.893066 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339168 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826960 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956826 2.518864 1.506650 2.483361 17 C 7.216164 4.762605 4.810863 3.914173 4.677955 18 C 6.679938 4.355460 4.268887 3.669826 4.344529 19 C 10.412370 8.932995 8.937473 8.922835 9.255411 20 C 7.406582 5.333714 5.287480 4.936686 5.475810 21 C 8.395611 6.366497 6.524389 6.143414 6.765581 22 C 9.282193 7.446381 7.594316 7.342920 7.879950 23 C 9.283152 7.636330 7.628853 7.537189 7.918843 24 C 8.400420 6.804176 6.608328 6.600206 6.859850 25 C 7.416262 5.607062 5.351311 5.237277 5.549170 26 C 3.205050 2.506498 1.523988 2.531164 3.006679 27 C 3.591335 3.568492 2.536905 3.623829 3.675712 28 C 4.220105 4.698521 3.806953 4.769014 4.684297 29 C 4.521514 5.054150 4.348047 5.121371 5.137965 30 C 4.215631 4.367802 3.843124 4.414513 4.680403 31 C 3.560062 3.090526 2.553853 3.112223 3.643877 32 H 3.132314 4.460523 5.181545 6.618163 7.567677 33 H 1.081516 2.857155 3.536840 4.810820 5.839693 34 H 4.344971 2.644023 1.931055 2.511135 3.073759 35 H 4.878028 2.762758 2.165340 1.093001 2.159957 36 H 8.138875 5.719269 5.868844 4.950111 5.679082 37 H 8.631142 6.513546 6.807194 6.304123 7.042802 38 H 10.121104 8.306040 8.554388 8.274376 8.861079 39 H 8.655195 7.268779 6.957620 7.080550 7.202590 40 H 6.862885 5.126651 4.639418 4.612935 4.771960 41 H 3.903417 3.820201 2.739498 3.875166 3.819337 42 H 5.345155 6.099148 5.430978 6.173196 6.107120 43 H 4.869481 5.044342 4.688180 5.085113 5.397603 44 H 2.736875 1.091227 2.188883 2.811075 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000129 4.197926 2.769657 2.164779 1.091979 47 H 6.785764 4.710590 3.502179 2.169734 1.092029 48 H 5.787985 4.239836 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737220 6.608871 5.702234 0.000000 20 C 3.595714 2.535420 1.474261 4.228059 0.000000 21 C 4.715929 3.024373 2.501950 3.721251 1.401016 22 C 5.973078 4.402355 3.774190 2.455055 2.421067 23 C 6.315484 5.195765 4.264044 1.438200 2.789860 24 C 5.539872 4.939273 3.765082 2.455090 2.421108 25 C 4.155655 3.758788 2.487211 3.722257 1.400410 26 C 3.861041 6.236412 5.759132 10.320599 6.778020 27 C 4.886954 7.253015 6.586177 10.598133 7.418830 28 C 6.137008 8.538149 7.936205 11.945572 8.800208 29 C 6.574823 8.974281 8.560967 12.969355 9.574442 30 C 5.854367 8.178988 7.946973 12.751145 9.092723 31 C 4.506406 6.813610 6.585585 11.491128 7.752204 32 H 6.800950 8.037821 7.141580 9.013270 7.249208 33 H 5.688452 7.594480 7.199040 11.309648 8.077185 34 H 2.491258 4.247047 3.231133 7.128115 3.831409 35 H 2.120782 4.258904 4.328620 9.803769 5.703573 36 H 3.488814 1.079868 2.209845 6.601422 2.936482 37 H 4.818073 2.735055 2.724641 4.588614 2.160761 38 H 6.861927 5.068605 4.649495 2.673397 3.405637 39 H 6.185283 5.879528 4.636444 2.673571 3.405780 40 H 3.776126 4.027203 2.685656 4.597741 2.150616 41 H 4.925263 7.181247 6.338301 9.865978 6.985615 42 H 7.639989 10.041030 9.639105 13.994539 10.647898 43 H 6.488041 8.719381 8.630786 13.625211 9.850587 44 H 3.343509 5.070278 4.941669 9.816798 6.063079 45 H 2.571180 3.923030 3.505257 8.052799 4.428911 46 H 2.756834 4.791361 4.174467 8.554562 5.069106 47 H 2.695186 4.494765 4.396068 9.427294 5.581522 48 H 3.437663 5.711756 5.399378 10.229864 6.521323 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386979 0.000000 26 C 8.038571 9.087121 9.049365 7.956382 6.741316 27 C 8.739970 9.658246 9.424156 8.217668 7.125112 28 C 10.121867 11.044165 10.792493 9.567708 8.495575 29 C 10.855176 11.876539 11.753642 10.587206 9.434961 30 C 10.305375 11.424076 11.462445 10.392164 9.154343 31 C 8.942318 10.082131 10.176085 9.154705 7.887629 32 H 8.048660 8.503704 8.213243 7.426041 6.909641 33 H 9.089076 10.063300 10.127668 9.232898 8.166628 34 H 5.156365 6.042688 5.873913 4.757719 3.575177 35 H 6.798055 8.069641 8.394676 7.545846 6.169763 36 H 2.924908 4.245383 5.261089 5.279717 4.283417 37 H 1.084677 2.135867 3.386966 3.875941 3.403728 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875672 3.392192 2.145393 1.083807 41 H 8.328034 9.131656 8.763877 7.502301 6.510980 42 H 11.934504 12.946285 12.797304 11.611515 10.479472 43 H 11.013014 12.183764 12.307874 11.286763 10.016939 44 H 7.009494 8.170218 8.489743 7.732900 6.498120 45 H 5.364106 6.455525 6.741275 6.028852 4.846309 46 H 6.425912 7.411609 7.280973 6.125835 4.894401 47 H 6.780932 7.934577 8.076276 7.110998 5.798730 48 H 7.825982 8.926872 8.916412 7.805826 6.523948 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535176 5.465469 6.248053 7.018930 7.073697 33 H 3.043378 3.535391 3.903427 3.882089 3.429768 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742735 4.022002 4.969550 5.021424 4.065677 36 H 7.287453 8.326988 9.605660 10.008382 9.166605 37 H 8.326587 9.166745 10.530643 11.147820 10.474311 38 H 10.060974 10.677101 12.063228 12.864179 12.365099 39 H 8.193241 8.272352 9.574343 10.688303 10.633511 40 H 5.931964 6.199970 7.550940 8.542312 8.354788 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989527 4.916483 4.968055 4.034070 45 H 3.457215 4.471215 5.688318 6.113555 5.417249 46 H 3.347705 3.694707 4.801065 5.517384 5.290649 47 H 4.007776 4.731276 5.657182 5.990692 5.435993 48 H 2.667940 3.178252 3.939114 4.281679 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378867 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961654 4.921636 0.000000 35 H 2.796339 7.125309 4.721919 3.516440 0.000000 36 H 7.805352 8.858862 8.519265 5.287659 5.201733 37 H 9.092752 8.513653 9.254458 5.685339 6.805157 38 H 11.009580 9.272015 10.903703 7.066677 8.938749 39 H 9.468643 7.461545 9.518473 5.038099 8.088723 40 H 7.144315 6.516072 7.579478 2.784472 5.628408 41 H 3.371822 5.125771 4.123335 3.185478 4.516193 42 H 3.388289 7.777669 4.644095 6.937030 6.028230 43 H 2.134511 7.867208 3.944004 6.556891 4.533776 44 H 2.798983 5.164914 2.695702 3.630439 2.580867 45 H 4.098876 4.603504 3.799226 2.525204 3.094370 46 H 4.288890 7.318335 6.175739 2.625903 3.062902 47 H 4.442377 8.544997 6.759638 3.896212 2.514975 48 H 3.112239 7.776664 5.646714 3.726867 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304975 0.000000 38 H 4.709294 2.464328 0.000000 39 H 6.294117 4.960019 4.302056 0.000000 40 H 4.753340 4.298055 4.959662 2.479333 0.000000 41 H 8.258022 8.867508 10.173502 7.452245 5.538301 42 H 11.070590 12.230908 13.938253 11.673640 9.567510 43 H 9.655078 11.096208 13.091542 11.582395 9.261727 44 H 5.956437 7.008806 8.972788 8.261367 6.070443 45 H 4.828895 5.473713 7.276962 6.600741 4.537877 46 H 5.804504 6.861497 8.438872 6.354006 4.009696 47 H 5.388463 6.969252 8.867953 7.527784 5.133161 48 H 6.710667 8.105674 9.918613 8.071436 5.681095 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483769 5.965333 4.505838 0.000000 45 H 4.552383 7.168953 6.066297 1.778141 0.000000 46 H 3.523196 6.480481 6.127440 4.755516 4.377119 47 H 4.896290 6.911275 6.020659 4.916140 4.848291 48 H 3.518220 5.184319 4.622883 4.442621 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995243078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000009 -0.000025 0.000028 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1107 589. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000172 -0.000003040 -0.000001339 2 9 -0.000001058 -0.000001291 -0.000000255 3 9 0.000001020 0.000003028 0.000000952 4 8 0.000000555 0.000000836 0.000000364 5 7 -0.000002530 0.000000839 0.000001028 6 7 -0.000001914 0.000001407 0.000001120 7 7 -0.000002980 0.000002000 0.000001855 8 7 0.000000633 -0.000000996 -0.000000565 9 7 0.000001165 0.000001241 0.000000034 10 6 -0.000002548 0.000002486 0.000001752 11 6 -0.000002701 0.000001117 0.000001317 12 6 -0.000001035 -0.000000393 0.000000140 13 6 -0.000000313 0.000000090 0.000000295 14 6 0.000000931 -0.000000939 -0.000000553 15 6 0.000001763 -0.000000926 -0.000000854 16 6 0.000000108 -0.000001667 -0.000000583 17 6 0.000000019 -0.000002677 -0.000001073 18 6 0.000000517 -0.000001491 -0.000001111 19 6 0.000001117 0.000000833 -0.000000034 20 6 0.000000534 -0.000000949 -0.000000412 21 6 0.000000192 -0.000001509 -0.000000682 22 6 0.000000463 -0.000000962 -0.000000652 23 6 0.000000993 0.000000097 -0.000000032 24 6 0.000001131 0.000000828 -0.000000172 25 6 0.000001522 -0.000000031 -0.000000305 26 6 0.000000116 0.000000403 -0.000000011 27 6 0.000000623 0.000001428 0.000000529 28 6 0.000000516 0.000001946 0.000000601 29 6 0.000000183 0.000001296 0.000000404 30 6 -0.000000364 0.000000090 0.000000257 31 6 -0.000000535 -0.000000186 -0.000000101 32 1 -0.000002848 0.000003001 0.000002125 33 1 -0.000002583 0.000000987 0.000001102 34 1 0.000000478 0.000000614 -0.000000017 35 1 0.000000093 -0.000001782 -0.000000824 36 1 0.000000053 -0.000003470 -0.000001391 37 1 -0.000000332 -0.000002293 -0.000000887 38 1 0.000000005 -0.000001349 -0.000000555 39 1 0.000001879 0.000001545 0.000000125 40 1 0.000001524 0.000000558 -0.000000228 41 1 0.000000855 0.000002146 0.000000654 42 1 0.000000181 0.000001570 0.000000654 43 1 -0.000000854 -0.000000430 0.000000083 44 1 -0.000001957 -0.000000930 0.000000111 45 1 -0.000001584 -0.000000592 0.000000211 46 1 0.000002353 -0.000000152 -0.000000772 47 1 0.000002379 -0.000001667 -0.000001391 48 1 0.000002062 -0.000000660 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003470 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000072 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 59 DE= 3.82D-11 DEPred=-2.32D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00221 0.00293 0.00350 0.00685 Eigenvalues --- 0.00768 0.00992 0.01281 0.01383 0.01647 Eigenvalues --- 0.01733 0.01814 0.01909 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02190 0.02197 0.02201 Eigenvalues --- 0.02208 0.02212 0.02225 0.02234 0.02243 Eigenvalues --- 0.02263 0.02270 0.02278 0.02288 0.02394 Eigenvalues --- 0.02490 0.02614 0.02771 0.03586 0.04418 Eigenvalues --- 0.04757 0.04891 0.05150 0.05419 0.05557 Eigenvalues --- 0.05663 0.05800 0.05984 0.06729 0.07032 Eigenvalues --- 0.07843 0.08492 0.08773 0.09460 0.12807 Eigenvalues --- 0.14555 0.15598 0.15846 0.15969 0.15986 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16012 Eigenvalues --- 0.16023 0.16045 0.16191 0.17462 0.17809 Eigenvalues --- 0.18977 0.19780 0.21569 0.21960 0.22046 Eigenvalues --- 0.22799 0.22944 0.23254 0.23615 0.24129 Eigenvalues --- 0.24645 0.24755 0.24845 0.24956 0.25042 Eigenvalues --- 0.25165 0.25475 0.25885 0.26008 0.27365 Eigenvalues --- 0.28034 0.29395 0.30152 0.30543 0.31156 Eigenvalues --- 0.33253 0.33993 0.34410 0.34553 0.34619 Eigenvalues --- 0.34676 0.34756 0.34954 0.35399 0.35491 Eigenvalues --- 0.35494 0.35522 0.35545 0.35592 0.35674 Eigenvalues --- 0.35811 0.35964 0.36169 0.36313 0.37505 Eigenvalues --- 0.39155 0.39342 0.40148 0.42427 0.42571 Eigenvalues --- 0.43111 0.43922 0.45828 0.46082 0.46553 Eigenvalues --- 0.46967 0.47045 0.47094 0.47445 0.47662 Eigenvalues --- 0.48054 0.49600 0.50285 0.50691 0.52565 Eigenvalues --- 0.53211 0.53668 0.54174 0.56168 0.60080 Eigenvalues --- 0.64854 0.68519 1.30734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.36022550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40832 0.59168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 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0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 -0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.355954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946474 6.664011 2 9 0 -2.012778 10.802647 2.890072 3 9 0 2.348972 9.531839 -0.058563 4 8 0 1.107074 8.410629 4.440551 5 7 0 1.134673 11.169466 5.058021 6 7 0 2.181917 10.899845 5.862988 7 7 0 2.704208 12.552603 4.414233 8 7 0 -0.482831 7.355927 6.490469 9 7 0 3.712417 4.226391 12.040536 10 6 0 3.095891 11.753404 5.441928 11 6 0 1.464762 12.150868 4.199217 12 6 0 -0.086654 10.392499 5.137518 13 6 0 -0.045099 9.172601 4.181971 14 6 0 -1.330105 8.307384 4.365559 15 6 0 -1.303056 7.078788 3.446438 16 6 0 -1.462958 7.860288 5.798197 17 6 0 -2.194793 7.255411 8.035222 18 6 0 -0.875938 7.013131 7.769418 19 6 0 2.938028 4.699543 11.321381 20 6 0 0.107560 6.424897 8.696866 21 6 0 -0.142920 6.372964 10.074330 22 6 0 0.779641 5.805073 10.938670 23 6 0 1.975818 5.286807 10.428245 24 6 0 2.242457 5.340898 9.055921 25 6 0 1.310286 5.907874 8.199589 26 6 0 0.060301 9.664762 2.743496 27 6 0 1.174481 9.354229 1.964873 28 6 0 1.264595 9.844097 0.671032 29 6 0 0.284932 10.642507 0.103249 30 6 0 -0.831515 10.958387 0.871061 31 6 0 -0.921439 10.467675 2.162818 32 1 0 4.075764 11.805690 5.894774 33 1 0 0.778507 12.534894 3.456751 34 1 0 0.975845 7.977027 5.303242 35 1 0 -2.195572 8.927433 4.118258 36 1 0 -2.751350 7.050642 8.937679 37 1 0 -1.056997 6.793785 10.479173 38 1 0 0.584508 5.767987 12.004335 39 1 0 3.171527 4.938072 8.668730 40 1 0 1.505961 5.947321 7.134323 41 1 0 1.965208 8.737784 2.372427 42 1 0 0.398068 11.004592 -0.911450 43 1 0 -1.631131 11.579069 0.484344 44 1 0 -0.934586 11.038102 4.903028 45 1 0 -0.171751 10.052250 6.171082 46 1 0 -0.414858 6.478787 3.655053 47 1 0 -2.190683 6.464226 3.610629 48 1 0 -1.282611 7.385437 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827372 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661097 4.226016 4.800151 0.000000 5 N 5.455174 3.839402 5.507792 2.827227 0.000000 6 N 5.986285 5.142290 6.079813 3.061831 1.348105 7 N 7.641774 5.256936 5.408984 4.439310 2.188829 8 N 2.555538 5.213777 7.459459 2.800421 4.383070 9 N 9.343930 12.639461 13.281376 9.058445 10.178731 10 C 7.259340 5.789163 5.979017 4.016503 2.082005 11 C 6.584712 3.952828 5.076399 3.765046 1.345234 12 C 4.072760 2.988174 5.802781 2.416311 1.449703 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723106 3.831498 5.624927 2.927591 5.027263 16 C 1.734242 4.173364 7.185161 2.958233 4.271558 17 C 1.717015 6.252086 9.557054 5.015826 5.938762 18 C 2.539577 6.281788 8.832962 4.119064 5.354377 19 C 8.188858 11.525855 12.377448 8.029345 9.183772 20 C 3.984578 7.574918 9.556911 4.801913 6.066884 21 C 4.696789 8.644769 10.902456 6.119970 7.057055 22 C 6.071795 9.876907 11.717113 7.008687 7.967735 23 C 6.755483 10.156645 11.319571 6.809219 8.009526 24 C 6.293525 9.271215 10.032406 5.658090 7.154201 25 C 4.977552 7.949373 9.077944 4.520558 6.130631 26 C 5.240622 2.369373 3.620390 2.355542 2.962336 27 C 6.417442 3.621123 2.346331 2.650266 3.586675 28 C 7.575651 4.072362 1.343759 4.035953 4.584665 29 C 7.801419 3.615453 2.349474 4.946654 5.054653 30 C 6.868311 2.344365 3.607595 4.794837 4.630452 31 C 5.548489 1.353561 4.062747 3.678909 3.619711 32 H 8.064204 6.863284 6.602607 4.738599 3.123292 33 H 6.733499 3.333628 4.882841 4.252691 2.134318 34 H 4.167517 4.768584 5.749077 0.974407 3.205781 35 H 2.834131 2.249062 6.201937 3.358337 4.123153 36 H 2.452943 7.155178 10.634942 6.079569 6.864228 37 H 4.417863 8.635910 11.407955 6.615311 7.303347 38 H 6.771310 10.731425 12.759053 8.029163 8.816458 39 H 7.120637 9.729499 9.896714 5.847916 7.484402 40 H 4.918398 7.346386 8.080659 3.671976 5.632023 41 H 6.582738 4.511761 2.586023 2.262865 3.716891 42 H 8.833877 4.506055 2.588908 5.989595 6.017005 43 H 7.290972 2.556563 4.508561 5.760934 5.360594 44 H 4.095637 2.295632 6.137423 3.359446 2.079210 45 H 3.531161 3.836340 6.740427 2.706483 2.047882 46 H 4.207334 4.672720 5.545343 2.581724 5.135352 47 H 3.480932 4.401449 6.594065 3.918222 5.940726 48 H 4.619036 3.528787 4.881747 3.306438 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478165 6.439985 0.000000 9 N 9.221686 11.335906 7.628718 0.000000 10 C 1.319548 1.359518 5.765804 10.028841 0.000000 11 C 2.201706 1.320549 5.659896 11.372580 2.088753 12 C 2.435184 3.602513 3.347865 10.005273 3.474669 13 C 3.281583 4.363147 2.970030 10.017033 4.256038 14 C 4.614915 5.856614 2.477576 10.049218 5.711660 15 C 5.708347 6.852550 3.164759 10.351311 6.721960 16 C 4.746389 6.426387 1.301641 8.885747 6.005530 17 C 6.095579 8.072918 2.308068 7.753233 7.412723 18 C 5.300141 7.400031 1.381214 6.860128 6.607785 19 C 8.295149 10.461066 6.488172 1.157900 9.184218 20 C 5.688494 7.914057 2.466488 5.385959 6.922263 21 C 6.605521 8.850467 3.731731 4.830875 7.803729 22 C 7.327047 9.581305 4.877036 3.508207 8.423885 23 C 7.238110 9.459951 5.082548 2.596101 8.242257 24 C 6.410957 8.588781 4.250775 3.508679 7.410097 25 C 5.580252 7.773310 2.869359 4.832234 6.705468 26 C 3.969624 4.256904 4.434581 11.373160 4.567140 27 C 4.312674 4.309179 5.217367 11.586838 4.640880 28 C 5.377033 4.839426 6.565846 12.915729 5.455322 29 C 6.069545 5.299618 7.224102 13.979020 6.134907 30 C 5.831256 5.253279 6.684089 13.810295 6.078602 31 C 4.848592 4.749854 5.348263 12.569628 5.342715 32 H 2.099577 2.151986 6.398127 9.764639 1.080719 33 H 3.230004 2.150677 6.133198 12.301236 3.149908 34 H 3.211042 4.971265 1.980658 8.182128 4.332996 35 H 5.108512 6.102237 3.321219 10.943793 6.143109 36 H 6.971886 8.971970 3.350852 7.706127 8.278072 37 H 6.975632 9.170285 4.068836 5.637080 8.198667 38 H 8.161116 10.398739 5.836393 3.487354 9.230246 39 H 6.662901 8.734999 4.893382 3.488284 7.541003 40 H 5.157587 7.243234 2.520718 5.648094 6.253214 41 H 4.111628 4.389526 4.986049 10.811000 4.449072 42 H 7.006148 6.006457 8.299225 14.989424 6.942938 43 H 6.628009 5.931860 7.431491 14.702413 6.852209 44 H 3.263929 3.971581 4.035154 10.905873 4.128779 45 H 2.520534 4.196359 2.732935 9.136622 3.755407 46 H 5.582470 6.869947 2.968767 9.613740 6.583302 47 H 6.623252 7.853284 3.464877 10.531753 7.699151 48 H 6.029784 6.830698 4.169727 11.309430 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216148 4.762590 4.810857 3.914174 4.677962 18 C 6.679937 4.355456 4.268885 3.669824 4.344525 19 C 10.412396 8.933007 8.937476 8.922832 9.255395 20 C 7.406591 5.333717 5.287481 4.936684 5.475801 21 C 8.395581 6.366470 6.524372 6.143407 6.765579 22 C 9.282174 7.446363 7.594303 7.342914 7.879944 23 C 9.283174 7.636339 7.628856 7.537186 7.918828 24 C 8.400481 6.804213 6.608347 6.600207 6.859827 25 C 7.416321 5.607101 5.351333 5.237280 5.549148 26 C 3.205052 2.506499 1.523988 2.531164 3.006681 27 C 3.591343 3.568493 2.536906 3.623829 3.675712 28 C 4.220112 4.698522 3.806954 4.769013 4.684298 29 C 4.521516 5.054151 4.348047 5.121370 5.137968 30 C 4.215629 4.367803 3.843125 4.414513 4.680407 31 C 3.560058 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536847 4.810823 5.839701 34 H 4.344982 2.644026 1.931055 2.511133 3.073751 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138853 5.719251 5.868838 4.950112 5.679091 37 H 8.631075 6.513492 6.807162 6.304113 7.042807 38 H 10.121062 8.306007 8.554366 8.274368 8.861077 39 H 8.655289 7.268836 6.957653 7.080553 7.202562 40 H 6.862984 5.126721 4.639462 4.612941 4.771927 41 H 3.903428 3.820202 2.739498 3.875165 3.819334 42 H 5.345157 6.099149 5.430978 6.173195 6.107123 43 H 4.869475 5.044342 4.688180 5.085113 5.397608 44 H 2.736873 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765185 4.188676 46 H 6.000133 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758783 2.487210 3.722257 1.400410 26 C 3.861041 6.236408 5.759130 10.320602 6.778020 27 C 4.886954 7.253012 6.586175 10.598135 7.418830 28 C 6.137008 8.538147 7.936204 11.945574 8.800208 29 C 6.574823 8.974277 8.560966 12.969357 9.574442 30 C 5.854366 8.178983 7.946971 12.751148 9.092723 31 C 4.506405 6.813604 6.585583 11.491132 7.752204 32 H 6.800953 8.037813 7.141586 9.013314 7.249227 33 H 5.688451 7.594462 7.199038 11.309671 8.077192 34 H 2.491258 4.247044 3.231132 7.128117 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818067 2.735063 2.724640 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776130 4.027195 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865979 6.985615 42 H 7.639988 10.041027 9.639103 13.994542 10.647898 43 H 6.488039 8.719375 8.630783 13.625215 9.850586 44 H 3.343502 5.070258 4.941663 9.816809 6.063080 45 H 2.571177 3.923012 3.505253 8.052812 4.428914 46 H 2.756833 4.791367 4.174460 8.554539 5.069093 47 H 2.695186 4.494776 4.396064 9.427274 5.581512 48 H 3.437663 5.711763 5.399375 10.229847 6.521315 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038554 9.087108 9.049368 7.956401 6.741336 27 C 8.739954 9.658233 9.424157 8.217686 7.125131 28 C 10.121851 11.044152 10.792494 9.567726 8.495593 29 C 10.855161 11.876526 11.753644 10.587223 9.434979 30 C 10.305360 11.424064 11.462448 10.392181 9.154361 31 C 8.942303 10.082119 10.176088 9.154723 7.887648 32 H 8.048633 8.503689 8.213280 7.426130 6.909723 33 H 9.089046 10.063280 10.127687 9.232954 8.166682 34 H 5.156349 6.042676 5.873915 4.757739 3.575202 35 H 6.798050 8.069638 8.394676 7.545850 6.169768 36 H 2.924916 4.245387 5.261085 5.279708 4.283408 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328018 9.131642 8.763877 7.502319 6.511000 42 H 11.934488 12.946272 12.797306 11.611532 10.479490 43 H 11.012999 12.183752 12.307876 11.286780 10.016956 44 H 7.009467 8.170199 8.489751 7.732934 6.498154 45 H 5.364077 6.455506 6.741286 6.028891 4.846351 46 H 6.425906 7.411599 7.280953 6.125805 4.894371 47 H 6.780937 7.934577 8.076257 7.110964 5.798696 48 H 7.825978 8.926865 8.916397 7.805805 6.523928 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465457 6.248039 7.018914 7.073684 33 H 3.043389 3.535411 3.903447 3.882103 3.429773 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287448 8.326985 9.605657 10.008379 9.166600 37 H 8.326557 9.166715 10.530613 11.147790 10.474281 38 H 10.060953 10.677078 12.063206 12.864157 12.365078 39 H 8.193273 8.272384 9.574374 10.688334 10.633541 40 H 5.932003 6.200010 7.550976 8.542346 8.354821 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688318 6.113556 5.417250 46 H 3.347708 3.694709 4.801068 5.517389 5.290655 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667942 3.178250 3.939113 4.281682 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961660 4.921649 0.000000 35 H 2.796338 7.125308 4.721918 3.516439 0.000000 36 H 7.805346 8.858850 8.519241 5.287655 5.201735 37 H 9.092722 8.513585 9.254394 5.685311 6.805148 38 H 11.009559 9.271971 10.903662 7.066657 8.938744 39 H 9.468673 7.461679 9.518560 5.038132 8.088730 40 H 7.144350 6.516199 7.579568 2.784526 5.628416 41 H 3.371822 5.125760 4.123356 3.185477 4.516190 42 H 3.388289 7.777653 4.644108 6.937029 6.028226 43 H 2.134511 7.867195 3.944003 6.556891 4.533773 44 H 2.798984 5.164916 2.695698 3.630441 2.580866 45 H 4.098877 4.603508 3.799225 2.525207 3.094374 46 H 4.288895 7.318328 6.175749 2.625891 3.062902 47 H 4.442380 8.544993 6.759644 3.896204 2.514975 48 H 3.112245 7.776655 5.646725 3.726859 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304997 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867478 10.173478 7.452278 5.538343 42 H 11.070586 12.230878 13.938231 11.673671 9.567543 43 H 9.655072 11.096179 13.091521 11.582424 9.261758 44 H 5.956415 7.008752 8.972754 8.261420 6.070503 45 H 4.828875 5.473654 7.276927 6.600801 4.537950 46 H 5.804511 6.861500 8.438867 6.353969 4.009653 47 H 5.388478 6.969272 8.867961 7.527738 5.133107 48 H 6.710676 8.105675 9.918609 8.071409 5.681067 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523196 6.480487 6.127446 4.755514 4.377115 47 H 4.896288 6.911277 6.020663 4.916139 4.848291 48 H 3.518215 5.184322 4.622891 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994275925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000014 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000097 -0.000003004 -0.000001294 2 9 -0.000001016 -0.000001330 -0.000000267 3 9 0.000001066 0.000003010 0.000000951 4 8 0.000000459 0.000000859 0.000000258 5 7 -0.000001917 0.000000718 0.000001077 6 7 -0.000002277 0.000001536 0.000000995 7 7 -0.000002822 0.000002328 0.000001740 8 7 0.000000560 -0.000000952 -0.000000364 9 7 0.000001260 0.000001237 0.000000132 10 6 -0.000002690 0.000002176 0.000001887 11 6 -0.000002805 0.000001058 0.000001315 12 6 -0.000001298 -0.000000170 0.000000322 13 6 -0.000000087 0.000000047 0.000000053 14 6 0.000000573 -0.000001118 -0.000000712 15 6 0.000001897 -0.000000873 -0.000000910 16 6 0.000000553 -0.000001661 -0.000000647 17 6 0.000000162 -0.000002733 -0.000001117 18 6 0.000000632 -0.000001517 -0.000001146 19 6 0.000001179 0.000000716 0.000000032 20 6 0.000000576 -0.000000968 -0.000000560 21 6 0.000000141 -0.000001502 -0.000000755 22 6 0.000000274 -0.000000939 -0.000000478 23 6 0.000000998 0.000000138 -0.000000198 24 6 0.000001380 0.000000762 -0.000000179 25 6 0.000001181 0.000000187 -0.000000309 26 6 0.000000010 0.000000421 0.000000159 27 6 0.000000531 0.000001531 0.000000481 28 6 0.000000589 0.000001913 0.000000647 29 6 0.000000098 0.000001259 0.000000495 30 6 -0.000000403 0.000000140 0.000000165 31 6 -0.000000462 -0.000000254 0.000000036 32 1 -0.000002846 0.000003026 0.000002089 33 1 -0.000002632 0.000000898 0.000001079 34 1 0.000000491 0.000000589 0.000000082 35 1 0.000000107 -0.000001769 -0.000000806 36 1 -0.000000008 -0.000003424 -0.000001426 37 1 -0.000000318 -0.000002400 -0.000000895 38 1 -0.000000007 -0.000001402 -0.000000549 39 1 0.000001892 0.000001597 0.000000133 40 1 0.000001562 0.000000583 -0.000000170 41 1 0.000000894 0.000002101 0.000000627 42 1 0.000000170 0.000001588 0.000000624 43 1 -0.000000804 -0.000000426 0.000000056 44 1 -0.000001910 -0.000000931 0.000000157 45 1 -0.000001543 -0.000000601 0.000000173 46 1 0.000002333 -0.000000187 -0.000000753 47 1 0.000002352 -0.000001650 -0.000001376 48 1 0.000002022 -0.000000606 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000053 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= -3.64D-12 DEPred=-3.36D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00107 0.00172 0.00290 0.00345 0.00706 Eigenvalues --- 0.00825 0.00984 0.01286 0.01470 0.01646 Eigenvalues --- 0.01733 0.01815 0.01909 0.02098 0.02102 Eigenvalues --- 0.02151 0.02160 0.02191 0.02197 0.02202 Eigenvalues --- 0.02208 0.02213 0.02225 0.02234 0.02244 Eigenvalues --- 0.02264 0.02269 0.02286 0.02297 0.02394 Eigenvalues --- 0.02489 0.02605 0.02771 0.03602 0.04420 Eigenvalues --- 0.04753 0.04868 0.05184 0.05423 0.05574 Eigenvalues --- 0.05663 0.05921 0.06003 0.06729 0.07057 Eigenvalues --- 0.07860 0.08486 0.08786 0.09502 0.12793 Eigenvalues --- 0.14953 0.15660 0.15886 0.15969 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16025 0.16040 0.16206 0.17508 0.17899 Eigenvalues --- 0.18971 0.19823 0.21619 0.21939 0.22041 Eigenvalues --- 0.22724 0.22953 0.23266 0.23636 0.24125 Eigenvalues --- 0.24651 0.24758 0.24861 0.24952 0.25046 Eigenvalues --- 0.25211 0.25530 0.25915 0.26043 0.27267 Eigenvalues --- 0.28164 0.29398 0.30179 0.30617 0.31353 Eigenvalues --- 0.33264 0.34042 0.34448 0.34549 0.34655 Eigenvalues --- 0.34697 0.34752 0.34963 0.35403 0.35492 Eigenvalues --- 0.35507 0.35531 0.35544 0.35590 0.35692 Eigenvalues --- 0.35819 0.35967 0.36223 0.36330 0.37692 Eigenvalues --- 0.39196 0.39423 0.40161 0.42502 0.42585 Eigenvalues --- 0.43092 0.43897 0.45828 0.46110 0.46556 Eigenvalues --- 0.46906 0.47006 0.47183 0.47524 0.47681 Eigenvalues --- 0.48062 0.49640 0.50395 0.51124 0.52450 Eigenvalues --- 0.53200 0.53665 0.54168 0.56157 0.60093 Eigenvalues --- 0.65019 0.68778 1.30686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.07384635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56571 0.43429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13678 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 0.00000 -0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.460977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946456 6.664005 2 9 0 -2.012776 10.802655 2.890077 3 9 0 2.348964 9.531833 -0.058568 4 8 0 1.107070 8.410623 4.440547 5 7 0 1.134682 11.169457 5.058023 6 7 0 2.181923 10.899829 5.862991 7 7 0 2.704226 12.552584 4.414237 8 7 0 -0.482833 7.355932 6.490469 9 7 0 3.712425 4.226419 12.040542 10 6 0 3.095903 11.753383 5.441932 11 6 0 1.464778 12.150857 4.199219 12 6 0 -0.086650 10.392497 5.137518 13 6 0 -0.045101 9.172600 4.181970 14 6 0 -1.330110 8.307388 4.365560 15 6 0 -1.303069 7.078794 3.446435 16 6 0 -1.462962 7.860287 5.798196 17 6 0 -2.194799 7.255393 8.035216 18 6 0 -0.875941 7.013127 7.769415 19 6 0 2.938035 4.699565 11.321386 20 6 0 0.107559 6.424899 8.696865 21 6 0 -0.142931 6.372947 10.074327 22 6 0 0.779632 5.805062 10.938669 23 6 0 1.975822 5.286822 10.428247 24 6 0 2.242471 5.340932 9.055926 25 6 0 1.310298 5.907901 8.199593 26 6 0 0.060298 9.664762 2.743496 27 6 0 1.174476 9.354226 1.964870 28 6 0 1.264590 9.844095 0.671030 29 6 0 0.284928 10.642509 0.103249 30 6 0 -0.831516 10.958393 0.871064 31 6 0 -0.921439 10.467680 2.162820 32 1 0 4.075776 11.805663 5.894779 33 1 0 0.778526 12.534887 3.456753 34 1 0 0.975841 7.977023 5.303240 35 1 0 -2.195575 8.927441 4.118262 36 1 0 -2.751358 7.050617 8.937670 37 1 0 -1.057019 6.793748 10.479166 38 1 0 0.584491 5.767962 12.004331 39 1 0 3.171552 4.938126 8.668739 40 1 0 1.505981 5.947362 7.134328 41 1 0 1.965201 8.737777 2.372422 42 1 0 0.398064 11.004595 -0.911449 43 1 0 -1.631130 11.579079 0.484349 44 1 0 -0.934578 11.038105 4.903029 45 1 0 -0.171749 10.052246 6.171082 46 1 0 -0.414872 6.478789 3.655045 47 1 0 -2.190698 6.464235 3.610626 48 1 0 -1.282626 7.385446 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827381 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661101 4.226016 4.800151 0.000000 5 N 5.455190 3.839405 5.507794 2.827225 0.000000 6 N 5.986297 5.142292 6.079818 3.061830 1.348105 7 N 7.641791 5.256941 5.408987 4.439307 2.188829 8 N 2.555538 5.213775 7.459458 2.800419 4.383061 9 N 9.343931 12.639455 13.281374 9.058441 10.178708 10 C 7.259354 5.789167 5.979022 4.016501 2.082005 11 C 6.584729 3.952833 5.076398 3.765043 1.345234 12 C 4.072775 2.988175 5.802781 2.416311 1.449703 13 C 4.022301 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723097 3.831496 5.624926 2.927592 5.027262 16 C 1.734243 4.173366 7.185160 2.958233 4.271558 17 C 1.717015 6.252092 9.557055 5.015829 5.938772 18 C 2.539577 6.281788 8.832962 4.119064 5.354375 19 C 8.188858 11.525849 12.377446 8.029341 9.183751 20 C 3.984579 7.574916 9.556911 4.801912 6.066875 21 C 4.696789 8.644772 10.902461 6.119975 7.057060 22 C 6.071794 9.876908 11.717117 7.008691 7.967734 23 C 6.755483 10.156640 11.319570 6.809216 8.009508 24 C 6.293526 9.271206 10.032398 5.658080 7.154169 25 C 4.977553 7.949364 9.077936 4.520547 6.130601 26 C 5.240627 2.369373 3.620390 2.355542 2.962338 27 C 6.417444 3.621123 2.346331 2.650266 3.586676 28 C 7.575653 4.072362 1.343759 4.035953 4.584667 29 C 7.801423 3.615453 2.349474 4.946654 5.054655 30 C 6.868317 2.344365 3.607595 4.794837 4.630455 31 C 5.548495 1.353561 4.062747 3.678909 3.619713 32 H 8.064216 6.863288 6.602615 4.738597 3.123292 33 H 6.733518 3.333634 4.882836 4.252687 2.134318 34 H 4.167520 4.768583 5.749077 0.974407 3.205775 35 H 2.834132 2.249063 6.201938 3.358337 4.123154 36 H 2.452943 7.155185 10.634943 6.079572 6.864241 37 H 4.417861 8.635918 11.407965 6.615322 7.303367 38 H 6.771309 10.731428 12.759061 8.029170 8.816464 39 H 7.120639 9.729486 9.896701 5.847899 7.484356 40 H 4.918400 7.346373 8.080644 3.671953 5.631978 41 H 6.582739 4.511761 2.586023 2.262865 3.716891 42 H 8.833881 4.506055 2.588908 5.989595 6.017008 43 H 7.290979 2.556564 4.508561 5.760934 5.360597 44 H 4.095658 2.295632 6.137422 3.359446 2.079210 45 H 3.531178 3.836338 6.740428 2.706484 2.047882 46 H 4.207325 4.672718 5.545340 2.581725 5.135351 47 H 3.480916 4.401447 6.594063 3.918222 5.940726 48 H 4.619027 3.528784 4.881746 3.306440 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478153 6.439975 0.000000 9 N 9.221657 11.335872 7.628719 0.000000 10 C 1.319547 1.359518 5.765792 10.028805 0.000000 11 C 2.201706 1.320549 5.659887 11.372553 2.088753 12 C 2.435184 3.602513 3.347859 10.005259 3.474669 13 C 3.281584 4.363146 2.970027 10.017028 4.256038 14 C 4.614914 5.856614 2.477577 10.049220 5.711660 15 C 5.708347 6.852549 3.164765 10.351323 6.721960 16 C 4.746388 6.426387 1.301641 8.885747 6.005528 17 C 6.095586 8.072928 2.308068 7.753233 7.412730 18 C 5.300136 7.400027 1.381214 6.860128 6.607780 19 C 8.295121 10.461036 6.488172 1.157900 9.184184 20 C 5.688481 7.914044 2.466488 5.385959 6.922249 21 C 6.605524 8.850471 3.731732 4.830875 7.803731 22 C 7.327043 9.581300 4.877037 3.508207 8.423879 23 C 7.238086 9.459926 5.082548 2.596101 8.242229 24 C 6.410915 8.588738 4.250774 3.508679 7.410049 25 C 5.580213 7.773272 2.869358 4.832234 6.705426 26 C 3.969627 4.256906 4.434580 11.373155 4.567143 27 C 4.312678 4.309180 5.217366 11.586835 4.640884 28 C 5.377038 4.839429 6.565845 12.915726 5.455328 29 C 6.069550 5.299623 7.224100 13.979016 6.134913 30 C 5.831260 5.253285 6.684087 13.810290 6.078608 31 C 4.848595 4.749858 5.348261 12.569623 5.342719 32 H 2.099577 2.151986 6.398114 9.764597 1.080719 33 H 3.230004 2.150677 6.133191 12.301213 3.149908 34 H 3.211035 4.971257 1.980656 8.182124 4.332989 35 H 5.108511 6.102239 3.321218 10.943792 6.143109 36 H 6.971896 8.971983 3.350852 7.706127 8.278083 37 H 6.975651 9.170306 4.068838 5.637080 8.198687 38 H 8.161121 10.398745 5.836394 3.487354 9.230251 39 H 6.662843 8.734938 4.893381 3.488284 7.540937 40 H 5.157531 7.243179 2.520716 5.648094 6.253154 41 H 4.111631 4.389524 4.986048 10.810998 4.449074 42 H 7.006153 6.006463 8.299224 14.989421 6.942945 43 H 6.628013 5.931867 7.431490 14.702408 6.852216 44 H 3.263928 3.971582 4.035150 10.905860 4.128779 45 H 2.520533 4.196359 2.732927 9.136609 3.755406 46 H 5.582470 6.869945 2.968776 9.613756 6.583301 47 H 6.623251 7.853284 3.464884 10.531769 7.699151 48 H 6.029785 6.830699 4.169733 11.309442 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956825 2.518865 1.506650 2.483361 17 C 7.216158 4.762600 4.810861 3.914174 4.677957 18 C 6.679936 4.355457 4.268885 3.669825 4.344527 19 C 10.412372 8.932995 8.937471 8.922833 9.255406 20 C 7.406582 5.333713 5.287479 4.936685 5.475807 21 C 8.395586 6.366476 6.524377 6.143409 6.765582 22 C 9.282172 7.446364 7.594305 7.342915 7.879950 23 C 9.283154 7.636329 7.628852 7.537187 7.918838 24 C 8.400446 6.804192 6.608337 6.600207 6.859841 25 C 7.416289 5.607081 5.351323 5.237280 5.549161 26 C 3.205053 2.506499 1.523988 2.531164 3.006680 27 C 3.591342 3.568493 2.536906 3.623828 3.675711 28 C 4.220112 4.698522 3.806954 4.769013 4.684296 29 C 4.521518 5.054151 4.348047 5.121370 5.137966 30 C 4.215633 4.367803 3.843125 4.414513 4.680404 31 C 3.560062 3.090527 2.553853 3.112223 3.643879 32 H 3.132314 4.460523 5.181540 6.618160 7.567671 33 H 1.081516 2.857155 3.536846 4.810824 5.839700 34 H 4.344975 2.644024 1.931055 2.511134 3.073755 35 H 4.878027 2.762759 2.165340 1.093001 2.159957 36 H 8.138868 5.719264 5.868843 4.950112 5.679084 37 H 8.631096 6.513510 6.807172 6.304115 7.042805 38 H 10.121068 8.306014 8.554371 8.274370 8.861080 39 H 8.655240 7.268807 6.957637 7.080553 7.202579 40 H 6.862938 5.126689 4.639443 4.612940 4.771945 41 H 3.903425 3.820202 2.739498 3.875165 3.819334 42 H 5.345159 6.099149 5.430978 6.173195 6.107120 43 H 4.869480 5.044342 4.688180 5.085113 5.397606 44 H 2.736873 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188676 46 H 6.000131 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765082 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861042 6.236411 5.759130 10.320598 6.778019 27 C 4.886954 7.253014 6.586175 10.598132 7.418829 28 C 6.137008 8.538148 7.936204 11.945572 8.800207 29 C 6.574823 8.974280 8.560966 12.969354 9.574441 30 C 5.854367 8.178987 7.946971 12.751144 9.092722 31 C 4.506406 6.813608 6.585584 11.491127 7.752203 32 H 6.800951 8.037819 7.141580 9.013275 7.249210 33 H 5.688454 7.594474 7.199038 11.309650 8.077185 34 H 2.491259 4.247046 3.231132 7.128114 3.831409 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735060 2.724640 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185286 5.879524 4.636443 2.673570 3.405780 40 H 3.776130 4.027197 2.685655 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865977 6.985614 42 H 7.639989 10.041029 9.639104 13.994538 10.647897 43 H 6.488040 8.719379 8.630784 13.625210 9.850585 44 H 3.343507 5.070272 4.941666 9.816798 6.063077 45 H 2.571179 3.923023 3.505254 8.052799 4.428909 46 H 2.756833 4.791362 4.174464 8.554555 5.069101 47 H 2.695186 4.494768 4.396066 9.427288 5.581519 48 H 3.437663 5.711758 5.399377 10.229859 6.521320 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038559 9.087111 9.049364 7.956391 6.741327 27 C 8.739959 9.658236 9.424155 8.217678 7.125122 28 C 10.121856 11.044155 10.792492 9.567717 8.495585 29 C 10.855165 11.876529 11.753642 10.587215 9.434971 30 C 10.305363 11.424066 11.462444 10.392172 9.154352 31 C 8.942306 10.082121 10.176084 9.154714 7.887639 32 H 8.048634 8.503681 8.213247 7.426076 6.909676 33 H 9.089052 10.063280 10.127670 9.232923 8.166655 34 H 5.156354 6.042679 5.873912 4.757729 3.575190 35 H 6.798051 8.069638 8.394675 7.545848 6.169767 36 H 2.924913 4.245385 5.261086 5.279710 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328023 9.131646 8.763876 7.502310 6.510991 42 H 11.934493 12.946275 12.797303 11.611524 10.479482 43 H 11.013003 12.183753 12.307872 11.286772 10.016948 44 H 7.009474 8.170202 8.489742 7.732915 6.498137 45 H 5.364083 6.455507 6.741275 6.028869 4.846330 46 H 6.425911 7.411607 7.280967 6.125824 4.894389 47 H 6.780937 7.934581 8.076270 7.110984 5.798715 48 H 7.825981 8.926870 8.916407 7.805818 6.523940 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535170 5.465462 6.248045 7.018922 7.073691 33 H 3.043387 3.535407 3.903444 3.882103 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742734 4.022000 4.969547 5.021422 4.065676 36 H 7.287452 8.326988 9.605659 10.008382 9.166604 37 H 8.326567 9.166726 10.530623 11.147800 10.474290 38 H 10.060959 10.677085 12.063213 12.864163 12.365083 39 H 8.193259 8.272370 9.574361 10.688320 10.633527 40 H 5.931987 6.199993 7.550962 8.542333 8.354808 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989528 4.916484 4.968056 4.034070 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347705 3.694706 4.801064 5.517385 5.290652 47 H 4.007776 4.731274 5.657180 5.990692 5.435994 48 H 2.667941 3.178250 3.939111 4.281680 3.911750 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972791 4.165045 0.000000 34 H 4.434555 4.961652 4.921643 0.000000 35 H 2.796339 7.125308 4.721921 3.516439 0.000000 36 H 7.805351 8.858859 8.519257 5.287657 5.201735 37 H 9.092731 8.513605 9.254415 5.685321 6.805149 38 H 11.009564 9.271975 10.903670 7.066663 8.938744 39 H 9.468660 7.461604 9.518516 5.038117 8.088728 40 H 7.144336 6.516135 7.579527 2.784503 5.628414 41 H 3.371822 5.125763 4.123350 3.185478 4.516191 42 H 3.388289 7.777662 4.644108 6.937030 6.028227 43 H 2.134511 7.867202 3.944008 6.556891 4.533774 44 H 2.798982 5.164916 2.695699 3.630440 2.580867 45 H 4.098876 4.603507 3.799225 2.525206 3.094371 46 H 4.288892 7.318327 6.175747 2.625898 3.062902 47 H 4.442379 8.544992 6.759644 3.896208 2.514976 48 H 3.112242 7.776656 5.646723 3.726864 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304990 0.000000 38 H 4.709299 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753330 4.298055 4.959663 2.479334 0.000000 41 H 8.258021 8.867489 10.173486 7.452263 5.538325 42 H 11.070589 12.230888 13.938237 11.673658 9.567530 43 H 9.655077 11.096187 13.091526 11.582411 9.261746 44 H 5.956431 7.008770 8.972762 8.261393 6.070477 45 H 4.828889 5.473673 7.276935 6.600771 4.537917 46 H 5.804505 6.861500 8.438873 6.353991 4.009677 47 H 5.388467 6.969265 8.867962 7.527764 5.133135 48 H 6.710670 8.105675 9.918613 8.071426 5.681083 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965335 4.505838 0.000000 45 H 4.552384 7.168955 6.066296 1.778141 0.000000 46 H 3.523194 6.480483 6.127443 4.755515 4.377117 47 H 4.896287 6.911275 6.020661 4.916140 4.848290 48 H 3.518215 5.184319 4.622887 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995805248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000003 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000217 -0.000003040 -0.000001324 2 9 -0.000001003 -0.000001332 -0.000000271 3 9 0.000001078 0.000003015 0.000000947 4 8 0.000000455 0.000000853 0.000000257 5 7 -0.000002211 0.000000870 0.000000832 6 7 -0.000001979 0.000001327 0.000001316 7 7 -0.000003150 0.000002146 0.000001792 8 7 0.000000626 -0.000000977 -0.000000571 9 7 0.000001264 0.000001204 0.000000136 10 6 -0.000002637 0.000002385 0.000001719 11 6 -0.000002461 0.000001307 0.000001227 12 6 -0.000001462 -0.000000389 0.000000281 13 6 -0.000000096 0.000000061 0.000000096 14 6 0.000000632 -0.000001125 -0.000000593 15 6 0.000001899 -0.000000889 -0.000000917 16 6 0.000000201 -0.000001483 -0.000000886 17 6 0.000000160 -0.000002698 -0.000001159 18 6 0.000000422 -0.000001585 -0.000000695 19 6 0.000001157 0.000000758 0.000000004 20 6 0.000000591 -0.000000956 -0.000000576 21 6 0.000000216 -0.000001501 -0.000000688 22 6 0.000000361 -0.000000934 -0.000000527 23 6 0.000000907 0.000000175 -0.000000191 24 6 0.000001328 0.000000728 -0.000000155 25 6 0.000001268 0.000000093 -0.000000253 26 6 0.000000021 0.000000418 0.000000166 27 6 0.000000560 0.000001523 0.000000483 28 6 0.000000568 0.000001923 0.000000646 29 6 0.000000112 0.000001264 0.000000481 30 6 -0.000000406 0.000000127 0.000000178 31 6 -0.000000490 -0.000000237 0.000000016 32 1 -0.000002884 0.000002997 0.000002106 33 1 -0.000002589 0.000000842 0.000001175 34 1 0.000000520 0.000000591 0.000000067 35 1 0.000000127 -0.000001785 -0.000000791 36 1 0.000000024 -0.000003423 -0.000001432 37 1 -0.000000314 -0.000002337 -0.000000894 38 1 0.000000016 -0.000001352 -0.000000584 39 1 0.000001854 0.000001555 0.000000126 40 1 0.000001546 0.000000552 -0.000000236 41 1 0.000000890 0.000002114 0.000000632 42 1 0.000000169 0.000001585 0.000000628 43 1 -0.000000812 -0.000000433 0.000000057 44 1 -0.000001882 -0.000000918 0.000000157 45 1 -0.000001524 -0.000000576 0.000000210 46 1 0.000002326 -0.000000180 -0.000000764 47 1 0.000002360 -0.000001647 -0.000001380 48 1 0.000002026 -0.000000615 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003423 RMS 0.000001285 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 0.000000043 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 61 DE= -1.96D-11 DEPred=-1.46D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00150 0.00203 0.00299 0.00347 0.00678 Eigenvalues --- 0.00763 0.00994 0.01284 0.01393 0.01648 Eigenvalues --- 0.01730 0.01814 0.01909 0.02097 0.02102 Eigenvalues --- 0.02151 0.02160 0.02188 0.02197 0.02201 Eigenvalues --- 0.02208 0.02212 0.02225 0.02234 0.02243 Eigenvalues --- 0.02264 0.02270 0.02285 0.02288 0.02389 Eigenvalues --- 0.02489 0.02610 0.02769 0.03580 0.04420 Eigenvalues --- 0.04754 0.04903 0.05148 0.05408 0.05558 Eigenvalues --- 0.05663 0.05810 0.05984 0.06727 0.07035 Eigenvalues --- 0.07850 0.08494 0.08756 0.09458 0.12816 Eigenvalues --- 0.14543 0.15594 0.15792 0.15966 0.15988 Eigenvalues --- 0.16000 0.16003 0.16003 0.16006 0.16012 Eigenvalues --- 0.16023 0.16041 0.16196 0.17479 0.17842 Eigenvalues --- 0.18972 0.19706 0.21591 0.21988 0.22066 Eigenvalues --- 0.22833 0.22934 0.23266 0.23614 0.24145 Eigenvalues --- 0.24630 0.24718 0.24829 0.24954 0.25056 Eigenvalues --- 0.25171 0.25453 0.25866 0.26003 0.27569 Eigenvalues --- 0.27927 0.29382 0.30194 0.30567 0.31257 Eigenvalues --- 0.33237 0.34018 0.34366 0.34548 0.34599 Eigenvalues --- 0.34675 0.34758 0.34948 0.35395 0.35491 Eigenvalues --- 0.35492 0.35527 0.35545 0.35592 0.35674 Eigenvalues --- 0.35808 0.35964 0.36192 0.36277 0.37456 Eigenvalues --- 0.39148 0.39352 0.40106 0.42440 0.42584 Eigenvalues --- 0.43133 0.43921 0.45828 0.46095 0.46468 Eigenvalues --- 0.46936 0.47009 0.47123 0.47414 0.47675 Eigenvalues --- 0.48056 0.49619 0.50217 0.50676 0.52654 Eigenvalues --- 0.53294 0.53719 0.54142 0.56195 0.60076 Eigenvalues --- 0.64847 0.68531 1.30663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.52673015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48099 0.51901 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 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -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=-7.833784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.946465 6.664009 2 9 0 -2.012777 10.802651 2.890075 3 9 0 2.348968 9.531836 -0.058566 4 8 0 1.107073 8.410627 4.440550 5 7 0 1.134678 11.169463 5.058021 6 7 0 2.181921 10.899838 5.862988 7 7 0 2.704216 12.552595 4.414233 8 7 0 -0.482832 7.355930 6.490470 9 7 0 3.712420 4.226403 12.040539 10 6 0 3.095898 11.753395 5.441927 11 6 0 1.464769 12.150864 4.199217 12 6 0 -0.086651 10.392499 5.137518 13 6 0 -0.045100 9.172601 4.181971 14 6 0 -1.330107 8.307387 4.365560 15 6 0 -1.303061 7.078791 3.446437 16 6 0 -1.462960 7.860288 5.798197 17 6 0 -2.194796 7.255402 8.035219 18 6 0 -0.875939 7.013129 7.769417 19 6 0 2.938030 4.699553 11.321384 20 6 0 0.107559 6.424898 8.696865 21 6 0 -0.142926 6.372955 10.074329 22 6 0 0.779636 5.805066 10.938670 23 6 0 1.975819 5.286813 10.428246 24 6 0 2.242464 5.340914 9.055924 25 6 0 1.310292 5.907887 8.199591 26 6 0 0.060300 9.664762 2.743496 27 6 0 1.174479 9.354227 1.964871 28 6 0 1.264592 9.844095 0.671031 29 6 0 0.284930 10.642507 0.103249 30 6 0 -0.831516 10.958389 0.871062 31 6 0 -0.921439 10.467677 2.162819 32 1 0 4.075770 11.805678 5.894773 33 1 0 0.778515 12.534892 3.456752 34 1 0 0.975844 7.977026 5.303242 35 1 0 -2.195573 8.927437 4.118260 36 1 0 -2.751354 7.050629 8.937674 37 1 0 -1.057008 6.793766 10.479169 38 1 0 0.584498 5.767973 12.004333 39 1 0 3.171539 4.938098 8.668735 40 1 0 1.505971 5.947341 7.134326 41 1 0 1.965204 8.737781 2.372425 42 1 0 0.398065 11.004592 -0.911450 43 1 0 -1.631131 11.579074 0.484346 44 1 0 -0.934582 11.038104 4.903029 45 1 0 -0.171749 10.052249 6.171083 46 1 0 -0.414864 6.478788 3.655050 47 1 0 -2.190690 6.464231 3.610628 48 1 0 -1.282617 7.385442 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827377 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661099 4.226017 4.800151 0.000000 5 N 5.455183 3.839403 5.507793 2.827226 0.000000 6 N 5.986293 5.142290 6.079814 3.061830 1.348105 7 N 7.641783 5.256937 5.408985 4.439309 2.188829 8 N 2.555538 5.213776 7.459459 2.800420 4.383067 9 N 9.343930 12.639458 13.281376 9.058443 10.178722 10 C 7.259348 5.789164 5.979018 4.016502 2.082005 11 C 6.584721 3.952829 5.076399 3.765045 1.345234 12 C 4.072768 2.988175 5.802781 2.416311 1.449703 13 C 4.022298 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723101 3.831497 5.624926 2.927591 5.027262 16 C 1.734242 4.173365 7.185161 2.958233 4.271559 17 C 1.717015 6.252089 9.557055 5.015828 5.938769 18 C 2.539577 6.281788 8.832962 4.119065 5.354377 19 C 8.188858 11.525853 12.377448 8.029343 9.183764 20 C 3.984578 7.574917 9.556911 4.801913 6.066881 21 C 4.696789 8.644770 10.902459 6.119973 7.057060 22 C 6.071794 9.876908 11.717116 7.008689 7.967737 23 C 6.755483 10.156643 11.319571 6.809218 8.009519 24 C 6.293525 9.271210 10.032402 5.658085 7.154187 25 C 4.977553 7.949369 9.077941 4.520553 6.130618 26 C 5.240625 2.369373 3.620390 2.355542 2.962336 27 C 6.417443 3.621123 2.346331 2.650266 3.586675 28 C 7.575652 4.072362 1.343759 4.035953 4.584666 29 C 7.801421 3.615453 2.349474 4.946654 5.054653 30 C 6.868314 2.344365 3.607595 4.794837 4.630453 31 C 5.548492 1.353561 4.062746 3.678909 3.619712 32 H 8.064212 6.863285 6.602609 4.738598 3.123292 33 H 6.733508 3.333630 4.882840 4.252690 2.134318 34 H 4.167519 4.768583 5.749077 0.974407 3.205778 35 H 2.834132 2.249062 6.201937 3.358337 4.123154 36 H 2.452943 7.155182 10.634943 6.079571 6.864236 37 H 4.417862 8.635914 11.407961 6.615317 7.303359 38 H 6.771309 10.731427 12.759057 8.029167 8.816464 39 H 7.120638 9.729493 9.896708 5.847908 7.484381 40 H 4.918399 7.346379 8.080652 3.671965 5.632002 41 H 6.582739 4.511761 2.586023 2.262865 3.716891 42 H 8.833879 4.506055 2.588908 5.989595 6.017006 43 H 7.290975 2.556563 4.508561 5.760934 5.360595 44 H 4.095648 2.295632 6.137423 3.359446 2.079210 45 H 3.531171 3.836340 6.740427 2.706483 2.047882 46 H 4.207329 4.672719 5.545341 2.581725 5.135351 47 H 3.480924 4.401448 6.594063 3.918222 5.940726 48 H 4.619032 3.528786 4.881746 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478161 6.439981 0.000000 9 N 9.221675 11.335894 7.628718 0.000000 10 C 1.319547 1.359518 5.765800 10.028828 0.000000 11 C 2.201706 1.320549 5.659892 11.372570 2.088753 12 C 2.435184 3.602513 3.347863 10.005267 3.474669 13 C 3.281583 4.363146 2.970028 10.017031 4.256037 14 C 4.614914 5.856614 2.477576 10.049219 5.711660 15 C 5.708346 6.852549 3.164762 10.351316 6.721960 16 C 4.746390 6.426387 1.301641 8.885747 6.005530 17 C 6.095585 8.072925 2.308068 7.753233 7.412729 18 C 5.300141 7.400031 1.381214 6.860128 6.607785 19 C 8.295139 10.461055 6.488172 1.157900 9.184205 20 C 5.688491 7.914053 2.466488 5.385959 6.922259 21 C 6.605526 8.850472 3.731732 4.830875 7.803734 22 C 7.327049 9.581306 4.877037 3.508207 8.423887 23 C 7.238101 9.459942 5.082548 2.596101 8.242247 24 C 6.410939 8.588763 4.250774 3.508680 7.410077 25 C 5.580235 7.773294 2.869358 4.832234 6.705450 26 C 3.969624 4.256904 4.434581 11.373158 4.567140 27 C 4.312675 4.309179 5.217366 11.586837 4.640881 28 C 5.377034 4.839426 6.565845 12.915728 5.455323 29 C 6.069546 5.299619 7.224101 13.979019 6.134908 30 C 5.831257 5.253280 6.684088 13.810293 6.078603 31 C 4.848593 4.749855 5.348262 12.569626 5.342716 32 H 2.099577 2.151986 6.398122 9.764624 1.080719 33 H 3.230004 2.150677 6.133195 12.301227 3.149908 34 H 3.211039 4.971262 1.980658 8.182126 4.332993 35 H 5.108512 6.102237 3.321219 10.943793 6.143109 36 H 6.971894 8.971979 3.350852 7.706127 8.278080 37 H 6.975645 9.170299 4.068837 5.637080 8.198681 38 H 8.161122 10.398746 5.836394 3.487354 9.230253 39 H 6.662875 8.734972 4.893381 3.488284 7.540973 40 H 5.157561 7.243209 2.520717 5.648094 6.253187 41 H 4.111628 4.389524 4.986049 10.810999 4.449072 42 H 7.006149 6.006458 8.299225 14.989423 6.942939 43 H 6.628010 5.931862 7.431490 14.702411 6.852211 44 H 3.263928 3.971581 4.035152 10.905867 4.128779 45 H 2.520534 4.196359 2.732931 9.136616 3.755407 46 H 5.582469 6.869946 2.968771 9.613747 6.583302 47 H 6.623252 7.853284 3.464880 10.531760 7.699151 48 H 6.029784 6.830697 4.169730 11.309435 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956824 2.518864 1.506650 2.483361 17 C 7.216154 4.762596 4.810859 3.914174 4.677959 18 C 6.679938 4.355457 4.268885 3.669825 4.344525 19 C 10.412387 8.933002 8.937474 8.922833 9.255399 20 C 7.406588 5.333716 5.287480 4.936684 5.475803 21 C 8.395586 6.366474 6.524375 6.143408 6.765579 22 C 9.282176 7.446365 7.594304 7.342914 7.879946 23 C 9.283166 7.636335 7.628854 7.537186 7.918832 24 C 8.400466 6.804203 6.608342 6.600207 6.859833 25 C 7.416307 5.607092 5.351328 5.237279 5.549153 26 C 3.205052 2.506499 1.523988 2.531164 3.006680 27 C 3.591343 3.568493 2.536906 3.623828 3.675711 28 C 4.220112 4.698522 3.806954 4.769013 4.684296 29 C 4.521516 5.054151 4.348048 5.121370 5.137966 30 C 4.215629 4.367803 3.843125 4.414513 4.680405 31 C 3.560059 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181540 6.618160 7.567671 33 H 1.081516 2.857155 3.536846 4.810823 5.839700 34 H 4.344979 2.644025 1.931055 2.511134 3.073753 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138862 5.719258 5.868841 4.950112 5.679087 37 H 8.631088 6.513502 6.807167 6.304114 7.042805 38 H 10.121068 8.306011 8.554369 8.274369 8.861078 39 H 8.655267 7.268822 6.957645 7.080553 7.202570 40 H 6.862963 5.126706 4.639453 4.612940 4.771935 41 H 3.903427 3.820202 2.739498 3.875165 3.819334 42 H 5.345157 6.099150 5.430978 6.173195 6.107121 43 H 4.869477 5.044342 4.688180 5.085113 5.397606 44 H 2.736873 1.091228 2.188882 2.811073 4.234807 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000132 4.197924 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787987 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715925 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758783 2.487210 3.722257 1.400410 26 C 3.861041 6.236409 5.759130 10.320600 6.778020 27 C 4.886954 7.253013 6.586175 10.598134 7.418829 28 C 6.137007 8.538148 7.936204 11.945573 8.800207 29 C 6.574823 8.974278 8.560966 12.969356 9.574442 30 C 5.854367 8.178985 7.946971 12.751146 9.092722 31 C 4.506406 6.813606 6.585584 11.491130 7.752204 32 H 6.800953 8.037819 7.141586 9.013300 7.249222 33 H 5.688452 7.594469 7.199039 11.309663 8.077190 34 H 2.491259 4.247046 3.231132 7.128116 3.831410 35 H 2.120782 4.258905 4.328620 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818067 2.735062 2.724640 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185286 5.879523 4.636443 2.673570 3.405780 40 H 3.776130 4.027196 2.685655 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865979 6.985615 42 H 7.639988 10.041028 9.639103 13.994541 10.647897 43 H 6.488040 8.719377 8.630783 13.625213 9.850586 44 H 3.343504 5.070265 4.941664 9.816804 6.063079 45 H 2.571179 3.923019 3.505254 8.052806 4.428912 46 H 2.756833 4.791364 4.174461 8.554546 5.069096 47 H 2.695186 4.494772 4.396064 9.427280 5.581515 48 H 3.437663 5.711760 5.399375 10.229852 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038557 9.087110 9.049366 7.956396 6.741332 27 C 8.739956 9.658235 9.424156 8.217682 7.125127 28 C 10.121854 11.044154 10.792493 9.567722 8.495589 29 C 10.855163 11.876528 11.753643 10.587219 9.434975 30 C 10.305362 11.424065 11.462446 10.392177 9.154357 31 C 8.942305 10.082120 10.176087 9.154718 7.887643 32 H 8.048638 8.503690 8.213269 7.426107 6.909703 33 H 9.089051 10.063282 10.127681 9.232940 8.166670 34 H 5.156351 6.042678 5.873914 4.757734 3.575196 35 H 6.798051 8.069638 8.394676 7.545849 6.169767 36 H 2.924914 4.245386 5.261085 5.279708 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328021 9.131644 8.763877 7.502315 6.510996 42 H 11.934491 12.946274 12.797305 11.611529 10.479486 43 H 11.013001 12.183753 12.307875 11.286776 10.016952 44 H 7.009470 8.170201 8.489747 7.732925 6.498146 45 H 5.364081 6.455508 6.741281 6.028881 4.846341 46 H 6.425908 7.411602 7.280958 6.125813 4.894379 47 H 6.780936 7.934578 8.076263 7.110973 5.798704 48 H 7.825979 8.926866 8.916401 7.805810 6.523933 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465458 6.248040 7.018916 7.073685 33 H 3.043388 3.535409 3.903446 3.882103 3.429774 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287450 8.326987 9.605658 10.008380 9.166602 37 H 8.326562 9.166721 10.530618 11.147795 10.474286 38 H 10.060956 10.677082 12.063210 12.864160 12.365081 39 H 8.193266 8.272377 9.574368 10.688327 10.633534 40 H 5.931995 6.200002 7.550969 8.542340 8.354814 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916485 4.968057 4.034071 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347707 3.694708 4.801066 5.517387 5.290654 47 H 4.007776 4.731274 5.657180 5.990692 5.435994 48 H 2.667941 3.178249 3.939111 4.281680 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378857 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961656 4.921647 0.000000 35 H 2.796338 7.125308 4.721919 3.516439 0.000000 36 H 7.805349 8.858858 8.519250 5.287657 5.201736 37 H 9.092727 8.513600 9.254406 5.685316 6.805149 38 H 11.009562 9.271979 10.903668 7.066660 8.938744 39 H 9.468667 7.461645 9.518540 5.038125 8.088729 40 H 7.144343 6.516170 7.579549 2.784515 5.628415 41 H 3.371822 5.125760 4.123354 3.185478 4.516190 42 H 3.388289 7.777655 4.644108 6.937029 6.028226 43 H 2.134511 7.867197 3.944005 6.556891 4.533773 44 H 2.798983 5.164916 2.695699 3.630440 2.580867 45 H 4.098877 4.603508 3.799225 2.525206 3.094373 46 H 4.288894 7.318327 6.175748 2.625894 3.062902 47 H 4.442379 8.544993 6.759643 3.896206 2.514975 48 H 3.112244 7.776654 5.646723 3.726861 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304993 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294107 4.960019 4.302056 0.000000 40 H 4.753328 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867484 10.173483 7.452271 5.538334 42 H 11.070588 12.230883 13.938235 11.673664 9.567536 43 H 9.655075 11.096183 13.091524 11.582418 9.261752 44 H 5.956423 7.008762 8.972759 8.261407 6.070490 45 H 4.828883 5.473665 7.276932 6.600786 4.537934 46 H 5.804507 6.861499 8.438869 6.353979 4.009664 47 H 5.388472 6.969267 8.867961 7.527750 5.133120 48 H 6.710673 8.105675 9.918610 8.071416 5.681074 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523195 6.480485 6.127445 4.755514 4.377116 47 H 4.896287 6.911275 6.020661 4.916139 4.848291 48 H 3.518214 5.184320 4.622889 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994702223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000003075 -0.000001309 2 9 -0.000000990 -0.000001323 -0.000000262 3 9 0.000001076 0.000003003 0.000000949 4 8 0.000000441 0.000000867 0.000000253 5 7 -0.000002107 0.000000757 0.000000866 6 7 -0.000002067 0.000001438 0.000001314 7 7 -0.000003057 0.000002176 0.000001793 8 7 0.000000654 -0.000000898 -0.000000598 9 7 0.000001300 0.000001219 0.000000166 10 6 -0.000002649 0.000002303 0.000001690 11 6 -0.000002497 0.000001341 0.000001272 12 6 -0.000001472 -0.000000329 0.000000287 13 6 -0.000000088 0.000000015 0.000000058 14 6 0.000000581 -0.000001116 -0.000000605 15 6 0.000001915 -0.000000888 -0.000000917 16 6 0.000000317 -0.000001527 -0.000000836 17 6 0.000000120 -0.000002718 -0.000001191 18 6 0.000000412 -0.000001571 -0.000000750 19 6 0.000000978 0.000000829 -0.000000154 20 6 0.000000600 -0.000000964 -0.000000582 21 6 0.000000187 -0.000001544 -0.000000625 22 6 0.000000457 -0.000001013 -0.000000544 23 6 0.000000988 0.000000150 -0.000000160 24 6 0.000001375 0.000000730 0.000000012 25 6 0.000001298 0.000000119 -0.000000274 26 6 -0.000000006 0.000000425 0.000000183 27 6 0.000000540 0.000001532 0.000000477 28 6 0.000000589 0.000001925 0.000000634 29 6 0.000000098 0.000001256 0.000000503 30 6 -0.000000409 0.000000143 0.000000172 31 6 -0.000000475 -0.000000246 0.000000024 32 1 -0.000002887 0.000002995 0.000002098 33 1 -0.000002627 0.000000844 0.000001143 34 1 0.000000518 0.000000580 0.000000081 35 1 0.000000135 -0.000001787 -0.000000787 36 1 0.000000014 -0.000003416 -0.000001433 37 1 -0.000000335 -0.000002370 -0.000000907 38 1 -0.000000009 -0.000001372 -0.000000607 39 1 0.000001844 0.000001607 0.000000123 40 1 0.000001553 0.000000582 -0.000000236 41 1 0.000000896 0.000002096 0.000000625 42 1 0.000000168 0.000001590 0.000000623 43 1 -0.000000798 -0.000000428 0.000000056 44 1 -0.000001887 -0.000000915 0.000000160 45 1 -0.000001523 -0.000000587 0.000000194 46 1 0.000002321 -0.000000184 -0.000000761 47 1 0.000002355 -0.000001649 -0.000001378 48 1 0.000002016 -0.000000603 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001287 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 0.000000032 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= -4.87D-11 DEPred=-7.83D-12 R= 6.21D+00 Trust test= 6.21D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00118 0.00182 0.00288 0.00345 0.00705 Eigenvalues --- 0.00807 0.00987 0.01288 0.01454 0.01647 Eigenvalues --- 0.01738 0.01816 0.01908 0.02096 0.02102 Eigenvalues --- 0.02151 0.02160 0.02191 0.02197 0.02201 Eigenvalues --- 0.02208 0.02213 0.02225 0.02234 0.02244 Eigenvalues --- 0.02264 0.02269 0.02288 0.02295 0.02390 Eigenvalues --- 0.02489 0.02609 0.02772 0.03598 0.04415 Eigenvalues --- 0.04743 0.04873 0.05166 0.05411 0.05566 Eigenvalues --- 0.05663 0.05917 0.05998 0.06711 0.07054 Eigenvalues --- 0.07859 0.08484 0.08753 0.09481 0.12754 Eigenvalues --- 0.14773 0.15644 0.15895 0.15971 0.15990 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16028 0.16221 0.17530 0.17896 Eigenvalues --- 0.19007 0.19745 0.21575 0.21886 0.22038 Eigenvalues --- 0.22750 0.22941 0.23241 0.23635 0.24080 Eigenvalues --- 0.24637 0.24741 0.24894 0.24939 0.25064 Eigenvalues --- 0.25206 0.25478 0.25914 0.26047 0.27318 Eigenvalues --- 0.28153 0.29392 0.30164 0.30642 0.31213 Eigenvalues --- 0.33222 0.34007 0.34391 0.34533 0.34611 Eigenvalues --- 0.34676 0.34751 0.34963 0.35399 0.35492 Eigenvalues --- 0.35499 0.35526 0.35542 0.35584 0.35684 Eigenvalues --- 0.35807 0.35965 0.36193 0.36264 0.37520 Eigenvalues --- 0.39163 0.39339 0.40037 0.42428 0.42574 Eigenvalues --- 0.43079 0.43900 0.45828 0.46132 0.46508 Eigenvalues --- 0.46859 0.47009 0.47224 0.47427 0.47705 Eigenvalues --- 0.48048 0.49623 0.50335 0.51025 0.52758 Eigenvalues --- 0.53229 0.53653 0.54172 0.56159 0.60048 Eigenvalues --- 0.64939 0.68535 1.30419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.05587447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63372 0.36628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 -0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 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-0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.142346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946453 6.664004 2 9 0 -2.012775 10.802656 2.890079 3 9 0 2.348965 9.531836 -0.058568 4 8 0 1.107071 8.410622 4.440547 5 7 0 1.134681 11.169457 5.058023 6 7 0 2.181925 10.899829 5.862988 7 7 0 2.704220 12.552589 4.414237 8 7 0 -0.482833 7.355931 6.490469 9 7 0 3.712424 4.226420 12.040543 10 6 0 3.095902 11.753386 5.441928 11 6 0 1.464773 12.150861 4.199221 12 6 0 -0.086649 10.392495 5.137520 13 6 0 -0.045100 9.172599 4.181971 14 6 0 -1.330109 8.307386 4.365559 15 6 0 -1.303066 7.078793 3.446434 16 6 0 -1.462962 7.860286 5.798195 17 6 0 -2.194799 7.255391 8.035214 18 6 0 -0.875941 7.013125 7.769415 19 6 0 2.938034 4.699566 11.321386 20 6 0 0.107558 6.424898 8.696864 21 6 0 -0.142927 6.372957 10.074328 22 6 0 0.779636 5.805072 10.938670 23 6 0 1.975821 5.286821 10.428247 24 6 0 2.242466 5.340921 9.055925 25 6 0 1.310293 5.907890 8.199591 26 6 0 0.060299 9.664762 2.743497 27 6 0 1.174477 9.354226 1.964870 28 6 0 1.264591 9.844096 0.671031 29 6 0 0.284929 10.642511 0.103251 30 6 0 -0.831515 10.958395 0.871065 31 6 0 -0.921438 10.467680 2.162822 32 1 0 4.075776 11.805666 5.894772 33 1 0 0.778517 12.534892 3.456759 34 1 0 0.975843 7.977022 5.303240 35 1 0 -2.195574 8.927439 4.118260 36 1 0 -2.751358 7.050614 8.937668 37 1 0 -1.057011 6.793766 10.479167 38 1 0 0.584499 5.767980 12.004333 39 1 0 3.171543 4.938107 8.668737 40 1 0 1.505972 5.947343 7.134326 41 1 0 1.965202 8.737777 2.372422 42 1 0 0.398065 11.004598 -0.911448 43 1 0 -1.631129 11.579081 0.484351 44 1 0 -0.934579 11.038102 4.903032 45 1 0 -0.171747 10.052244 6.171084 46 1 0 -0.414869 6.478788 3.655045 47 1 0 -2.190695 6.464233 3.610624 48 1 0 -1.282621 7.385445 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827381 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661101 4.226017 4.800151 0.000000 5 N 5.455190 3.839402 5.507794 2.827227 0.000000 6 N 5.986300 5.142290 6.079813 3.061829 1.348105 7 N 7.641791 5.256936 5.408987 4.439310 2.188829 8 N 2.555538 5.213774 7.459458 2.800419 4.383063 9 N 9.343930 12.639453 13.281375 9.058441 10.178708 10 C 7.259356 5.789163 5.979018 4.016501 2.082005 11 C 6.584728 3.952828 5.076402 3.765046 1.345234 12 C 4.072775 2.988174 5.802782 2.416311 1.449703 13 C 4.022301 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723097 3.831498 5.624925 2.927591 5.027263 16 C 1.734242 4.173365 7.185160 2.958234 4.271559 17 C 1.717015 6.252091 9.557055 5.015829 5.938773 18 C 2.539577 6.281787 8.832962 4.119065 5.354376 19 C 8.188858 11.525848 12.377447 8.029341 9.183752 20 C 3.984578 7.574915 9.556911 4.801912 6.066876 21 C 4.696789 8.644767 10.902459 6.119972 7.057054 22 C 6.071794 9.876903 11.717115 7.008688 7.967728 23 C 6.755483 10.156639 11.319570 6.809215 8.009509 24 C 6.293525 9.271207 10.032402 5.658083 7.154177 25 C 4.977553 7.949367 9.077941 4.520551 6.130610 26 C 5.240627 2.369373 3.620390 2.355542 2.962337 27 C 6.417444 3.621123 2.346331 2.650266 3.586676 28 C 7.575653 4.072362 1.343759 4.035953 4.584666 29 C 7.801422 3.615453 2.349474 4.946654 5.054653 30 C 6.868316 2.344365 3.607595 4.794837 4.630453 31 C 5.548494 1.353561 4.062747 3.678909 3.619711 32 H 8.064220 6.863284 6.602608 4.738597 3.123292 33 H 6.733515 3.333629 4.882845 4.252692 2.134318 34 H 4.167521 4.768583 5.749077 0.974407 3.205776 35 H 2.834132 2.249063 6.201936 3.358337 4.123154 36 H 2.452943 7.155184 10.634943 6.079572 6.864242 37 H 4.417862 8.635911 11.407960 6.615316 7.303355 38 H 6.771309 10.731422 12.759056 8.029165 8.816455 39 H 7.120638 9.729490 9.896708 5.847905 7.484369 40 H 4.918399 7.346379 8.080652 3.671963 5.631995 41 H 6.582739 4.511761 2.586023 2.262865 3.716892 42 H 8.833880 4.506055 2.588908 5.989595 6.017006 43 H 7.290978 2.556563 4.508561 5.760934 5.360594 44 H 4.095655 2.295631 6.137424 3.359446 2.079210 45 H 3.531179 3.836339 6.740428 2.706483 2.047883 46 H 4.207324 4.672720 5.545340 2.581725 5.135352 47 H 3.480917 4.401448 6.594062 3.918222 5.940726 48 H 4.619028 3.528786 4.881745 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478156 6.439978 0.000000 9 N 9.221659 11.335877 7.628718 0.000000 10 C 1.319548 1.359518 5.765796 10.028810 0.000000 11 C 2.201706 1.320549 5.659889 11.372556 2.088753 12 C 2.435184 3.602513 3.347858 10.005257 3.474669 13 C 3.281583 4.363147 2.970026 10.017027 4.256037 14 C 4.614914 5.856614 2.477577 10.049219 5.711660 15 C 5.708346 6.852550 3.164765 10.351323 6.721960 16 C 4.746390 6.426388 1.301641 8.885747 6.005531 17 C 6.095590 8.072929 2.308068 7.753232 7.412734 18 C 5.300139 7.400030 1.381214 6.860128 6.607784 19 C 8.295124 10.461041 6.488172 1.157900 9.184190 20 C 5.688485 7.914048 2.466488 5.385958 6.922254 21 C 6.605520 8.850466 3.731731 4.830875 7.803728 22 C 7.327040 9.581297 4.877036 3.508206 8.423877 23 C 7.238089 9.459930 5.082548 2.596100 8.242234 24 C 6.410926 8.588751 4.250775 3.508679 7.410063 25 C 5.580225 7.773286 2.869359 4.832234 6.705440 26 C 3.969624 4.256905 4.434579 11.373154 4.567140 27 C 4.312674 4.309180 5.217366 11.586835 4.640881 28 C 5.377034 4.839427 6.565845 12.915726 5.455323 29 C 6.069545 5.299619 7.224100 13.979016 6.134907 30 C 5.831255 5.253279 6.684087 13.810289 6.078602 31 C 4.848592 4.749854 5.348261 12.569621 5.342715 32 H 2.099577 2.151986 6.398118 9.764604 1.080719 33 H 3.230004 2.150677 6.133192 12.301214 3.149908 34 H 3.211036 4.971260 1.980657 8.182123 4.332991 35 H 5.108511 6.102237 3.321218 10.943791 6.143109 36 H 6.971901 8.971985 3.350852 7.706127 8.278087 37 H 6.975642 9.170294 4.068836 5.637080 8.198677 38 H 8.161113 10.398736 5.836393 3.487354 9.230243 39 H 6.662860 8.734959 4.893382 3.488284 7.540958 40 H 5.157551 7.243201 2.520718 5.648094 6.253177 41 H 4.111628 4.389527 4.986048 10.810998 4.449072 42 H 7.006148 6.006458 8.299224 14.989420 6.942938 43 H 6.628008 5.931861 7.431489 14.702406 6.852209 44 H 3.263929 3.971581 4.035148 10.905857 4.128779 45 H 2.520535 4.196359 2.732926 9.136605 3.755407 46 H 5.582469 6.869946 2.968776 9.613755 6.583302 47 H 6.623251 7.853284 3.464884 10.531769 7.699151 48 H 6.029783 6.830698 4.169733 11.309441 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956825 2.518865 1.506650 2.483361 17 C 7.216158 4.762599 4.810861 3.914174 4.677957 18 C 6.679937 4.355455 4.268885 3.669825 4.344527 19 C 10.412374 8.932993 8.937470 8.922833 9.255405 20 C 7.406583 5.333711 5.287479 4.936685 5.475807 21 C 8.395579 6.366469 6.524373 6.143408 6.765583 22 C 9.282167 7.446357 7.594301 7.342914 7.879950 23 C 9.283156 7.636327 7.628851 7.537186 7.918837 24 C 8.400456 6.804196 6.608339 6.600208 6.859839 25 C 7.416300 5.607085 5.351326 5.237280 5.549159 26 C 3.205053 2.506499 1.523988 2.531164 3.006680 27 C 3.591345 3.568494 2.536906 3.623828 3.675710 28 C 4.220114 4.698523 3.806954 4.769012 4.684296 29 C 4.521518 5.054151 4.348048 5.121370 5.137966 30 C 4.215630 4.367803 3.843125 4.414513 4.680405 31 C 3.560059 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181540 6.618160 7.567670 33 H 1.081516 2.857155 3.536848 4.810824 5.839702 34 H 4.344979 2.644024 1.931055 2.511135 3.073755 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138867 5.719263 5.868843 4.950112 5.679085 37 H 8.631083 6.513498 6.807165 6.304113 7.042807 38 H 10.121058 8.306004 8.554366 8.274369 8.861082 39 H 8.655256 7.268814 6.957642 7.080554 7.202577 40 H 6.862956 5.126700 4.639451 4.612942 4.771941 41 H 3.903430 3.820203 2.739498 3.875164 3.819333 42 H 5.345158 6.099150 5.430978 6.173194 6.107121 43 H 4.869476 5.044342 4.688180 5.085113 5.397607 44 H 2.736872 1.091228 2.188882 2.811073 4.234807 45 H 3.312194 1.091452 2.178620 2.765185 4.188677 46 H 6.000133 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155658 3.758783 2.487210 3.722256 1.400410 26 C 3.861042 6.236411 5.759130 10.320597 6.778019 27 C 4.886954 7.253014 6.586175 10.598132 7.418829 28 C 6.137007 8.538148 7.936204 11.945572 8.800207 29 C 6.574823 8.974279 8.560966 12.969354 9.574441 30 C 5.854367 8.178986 7.946971 12.751143 9.092721 31 C 4.506406 6.813608 6.585583 11.491126 7.752202 32 H 6.800954 8.037824 7.141585 9.013283 7.249216 33 H 5.688453 7.594472 7.199038 11.309652 8.077185 34 H 2.491260 4.247047 3.231133 7.128114 3.831409 35 H 2.120782 4.258905 4.328620 9.803767 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735063 2.724640 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776131 4.027195 2.685655 4.597741 2.150615 41 H 4.925263 7.181246 6.338299 9.865977 6.985615 42 H 7.639988 10.041029 9.639103 13.994538 10.647896 43 H 6.488040 8.719378 8.630783 13.625209 9.850584 44 H 3.343505 5.070269 4.941662 9.816794 6.063074 45 H 2.571179 3.923023 3.505252 8.052795 4.428907 46 H 2.756833 4.791362 4.174463 8.554553 5.069100 47 H 2.695186 4.494769 4.396067 9.427289 5.581519 48 H 3.437663 5.711759 5.399377 10.229858 6.521320 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087107 9.049364 7.956394 6.741331 27 C 8.739956 9.658233 9.424155 8.217681 7.125126 28 C 10.121853 11.044153 10.792492 9.567721 8.495589 29 C 10.855162 11.876526 11.753641 10.587218 9.434974 30 C 10.305359 11.424062 11.462443 10.392175 9.154356 31 C 8.942302 10.082117 10.176084 9.154716 7.887642 32 H 8.048632 8.503680 8.213255 7.426092 6.909692 33 H 9.089044 10.063274 10.127671 9.232932 8.166664 34 H 5.156351 6.042676 5.873912 4.757732 3.575194 35 H 6.798049 8.069636 8.394675 7.545849 6.169768 36 H 2.924915 4.245386 5.261085 5.279708 4.283408 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328021 9.131644 8.763876 7.502314 6.510995 42 H 11.934489 12.946272 12.797303 11.611528 10.479485 43 H 11.012998 12.183750 12.307871 11.286774 10.016951 44 H 7.009464 8.170193 8.489739 7.732917 6.498140 45 H 5.364075 6.455499 6.741271 6.028872 4.846333 46 H 6.425912 7.411608 7.280966 6.125821 4.894386 47 H 6.780941 7.934584 8.076271 7.110981 5.798712 48 H 7.825982 8.926870 8.916406 7.805816 6.523938 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465457 6.248039 7.018915 7.073684 33 H 3.043391 3.535414 3.903451 3.882106 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287452 8.326988 9.605659 10.008382 9.166604 37 H 8.326560 9.166720 10.530617 11.147793 10.474283 38 H 10.060953 10.677081 12.063208 12.864158 12.365078 39 H 8.193264 8.272376 9.574367 10.688326 10.633533 40 H 5.931994 6.200001 7.550969 8.542340 8.354814 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347706 3.694707 4.801065 5.517387 5.290653 47 H 4.007776 4.731273 5.657179 5.990692 5.435994 48 H 2.667941 3.178248 3.939110 4.281680 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961654 4.921647 0.000000 35 H 2.796338 7.125308 4.721919 3.516440 0.000000 36 H 7.805351 8.858866 8.519254 5.287658 5.201736 37 H 9.092724 8.513597 9.254400 5.685316 6.805147 38 H 11.009558 9.271969 10.903658 7.066659 8.938743 39 H 9.468664 7.461627 9.518531 5.038122 8.088729 40 H 7.144342 6.516159 7.579544 2.784513 5.628416 41 H 3.371822 5.125760 4.123359 3.185478 4.516190 42 H 3.388289 7.777653 4.644111 6.937030 6.028226 43 H 2.134511 7.867195 3.944005 6.556891 4.533774 44 H 2.798983 5.164916 2.695698 3.630439 2.580867 45 H 4.098877 4.603508 3.799224 2.525205 3.094373 46 H 4.288893 7.318327 6.175750 2.625897 3.062902 47 H 4.442379 8.544992 6.759644 3.896209 2.514975 48 H 3.112244 7.776654 5.646725 3.726863 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304996 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753327 4.298055 4.959663 2.479334 0.000000 41 H 8.258021 8.867483 10.173482 7.452270 5.538334 42 H 11.070589 12.230882 13.938232 11.673664 9.567537 43 H 9.655076 11.096180 13.091520 11.582416 9.261752 44 H 5.956428 7.008756 8.972751 8.261398 6.070485 45 H 4.828889 5.473660 7.276924 6.600776 4.537927 46 H 5.804505 6.861502 8.438874 6.353988 4.009671 47 H 5.388468 6.969270 8.867966 7.527760 5.133128 48 H 6.710671 8.105676 9.918613 8.071423 5.681080 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523193 6.480484 6.127445 4.755515 4.377117 47 H 4.896286 6.911275 6.020662 4.916139 4.848291 48 H 3.518213 5.184319 4.622889 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995775061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3130 1478. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 0.000000093 -0.000002975 -0.000001270 2 9 -0.000001007 -0.000001349 -0.000000281 3 9 0.000001088 0.000003024 0.000000962 4 8 0.000000469 0.000000901 0.000000243 5 7 -0.000002086 0.000000740 0.000000932 6 7 -0.000002117 0.000001474 0.000001216 7 7 -0.000002978 0.000002206 0.000001794 8 7 0.000000631 -0.000001033 -0.000000582 9 7 0.000001280 0.000001159 0.000000152 10 6 -0.000002694 0.000002324 0.000001773 11 6 -0.000002549 0.000001197 0.000001255 12 6 -0.000001395 -0.000000292 0.000000291 13 6 -0.000000095 0.000000018 0.000000050 14 6 0.000000567 -0.000001155 -0.000000635 15 6 0.000001900 -0.000000866 -0.000000915 16 6 0.000000365 -0.000001575 -0.000000753 17 6 0.000000139 -0.000002664 -0.000001173 18 6 0.000000451 -0.000001549 -0.000000848 19 6 0.000000933 0.000000915 -0.000000196 20 6 0.000000603 -0.000000944 -0.000000608 21 6 0.000000185 -0.000001497 -0.000000619 22 6 0.000000522 -0.000001030 -0.000000566 23 6 0.000001036 0.000000095 -0.000000127 24 6 0.000001343 0.000000693 0.000000085 25 6 0.000001293 0.000000112 -0.000000301 26 6 0.000000001 0.000000428 0.000000181 27 6 0.000000566 0.000001550 0.000000488 28 6 0.000000578 0.000001927 0.000000634 29 6 0.000000101 0.000001247 0.000000488 30 6 -0.000000419 0.000000112 0.000000172 31 6 -0.000000486 -0.000000223 0.000000033 32 1 -0.000002879 0.000003017 0.000002109 33 1 -0.000002640 0.000000854 0.000001095 34 1 0.000000496 0.000000574 0.000000095 35 1 0.000000129 -0.000001778 -0.000000799 36 1 0.000000010 -0.000003394 -0.000001423 37 1 -0.000000331 -0.000002344 -0.000000906 38 1 -0.000000015 -0.000001358 -0.000000600 39 1 0.000001824 0.000001584 0.000000108 40 1 0.000001542 0.000000574 -0.000000229 41 1 0.000000906 0.000002116 0.000000634 42 1 0.000000164 0.000001583 0.000000622 43 1 -0.000000809 -0.000000448 0.000000049 44 1 -0.000001908 -0.000000912 0.000000147 45 1 -0.000001521 -0.000000591 0.000000201 46 1 0.000002337 -0.000000187 -0.000000753 47 1 0.000002360 -0.000001650 -0.000001378 48 1 0.000002020 -0.000000610 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001285 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 0.000000056 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 63 DE= 2.23D-11 DEPred=-2.14D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00144 0.00202 0.00302 0.00353 0.00673 Eigenvalues --- 0.00781 0.01012 0.01273 0.01402 0.01645 Eigenvalues --- 0.01730 0.01817 0.01913 0.02099 0.02108 Eigenvalues --- 0.02152 0.02160 0.02188 0.02196 0.02202 Eigenvalues --- 0.02211 0.02213 0.02226 0.02234 0.02243 Eigenvalues --- 0.02263 0.02271 0.02286 0.02292 0.02384 Eigenvalues --- 0.02489 0.02618 0.02781 0.03584 0.04427 Eigenvalues --- 0.04754 0.04909 0.05169 0.05407 0.05558 Eigenvalues --- 0.05663 0.05838 0.05984 0.06727 0.07043 Eigenvalues --- 0.07861 0.08486 0.08738 0.09461 0.12842 Eigenvalues --- 0.14612 0.15608 0.15807 0.15967 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16025 0.16053 0.16208 0.17574 0.17897 Eigenvalues --- 0.18985 0.19751 0.21564 0.21966 0.22064 Eigenvalues --- 0.22835 0.22935 0.23288 0.23616 0.24126 Eigenvalues --- 0.24619 0.24707 0.24859 0.24947 0.25057 Eigenvalues --- 0.25176 0.25411 0.25869 0.26007 0.27459 Eigenvalues --- 0.27991 0.29381 0.30202 0.30569 0.31121 Eigenvalues --- 0.33233 0.33998 0.34251 0.34546 0.34575 Eigenvalues --- 0.34669 0.34756 0.34950 0.35390 0.35490 Eigenvalues --- 0.35492 0.35524 0.35544 0.35590 0.35663 Eigenvalues --- 0.35807 0.35966 0.36181 0.36248 0.37442 Eigenvalues --- 0.39233 0.39402 0.40204 0.42418 0.42569 Eigenvalues --- 0.43110 0.43911 0.45828 0.46080 0.46473 Eigenvalues --- 0.46890 0.46993 0.47083 0.47438 0.47680 Eigenvalues --- 0.48052 0.49580 0.50297 0.50741 0.52546 Eigenvalues --- 0.53312 0.53644 0.54179 0.56203 0.60072 Eigenvalues --- 0.64867 0.68533 1.30574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.90030215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43987512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12098 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 0.00002 0.00002 1.23396 D6 -0.88610 0.00000 0.00000 0.00002 0.00002 -0.88608 D7 -2.98416 -0.00000 0.00000 0.00002 0.00002 -2.98414 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 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0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.579340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.946554 6.664040 2 9 0 -2.012789 10.802620 2.890053 3 9 0 2.348992 9.531847 -0.058552 4 8 0 1.107087 8.410655 4.440566 5 7 0 1.134649 11.169498 5.058010 6 7 0 2.181892 10.899900 5.862986 7 7 0 2.704166 12.552654 4.414219 8 7 0 -0.482826 7.355918 6.490471 9 7 0 3.712385 4.226287 12.040510 10 6 0 3.095856 11.753470 5.441923 11 6 0 1.464727 12.150898 4.199199 12 6 0 -0.086668 10.392515 5.137510 13 6 0 -0.045094 9.172611 4.181974 14 6 0 -1.330091 8.307378 4.365562 15 6 0 -1.303016 7.078771 3.446458 16 6 0 -1.462946 7.860302 5.798205 17 6 0 -2.194768 7.255485 8.035250 18 6 0 -0.875926 7.013153 7.769430 19 6 0 2.938004 4.699462 11.321363 20 6 0 0.107563 6.424895 8.696870 21 6 0 -0.142901 6.372981 10.074339 22 6 0 0.779652 5.805064 10.938671 23 6 0 1.975804 5.286752 10.428234 24 6 0 2.242427 5.340824 9.055907 25 6 0 1.310265 5.907826 8.199583 26 6 0 0.060307 9.664761 2.743496 27 6 0 1.174495 9.354237 1.964880 28 6 0 1.264608 9.844095 0.671036 29 6 0 0.284936 10.642486 0.103241 30 6 0 -0.831519 10.958357 0.871045 31 6 0 -0.921441 10.467656 2.162806 32 1 0 4.075725 11.805775 5.894773 33 1 0 0.778470 12.534905 3.456726 34 1 0 0.975854 7.977046 5.303253 35 1 0 -2.195564 8.927412 4.118246 36 1 0 -2.751320 7.050748 8.937717 37 1 0 -1.056959 6.793835 10.479189 38 1 0 0.584531 5.767992 12.004338 39 1 0 3.171479 4.937963 8.668707 40 1 0 1.505927 5.947258 7.134313 41 1 0 1.965228 8.737806 2.372444 42 1 0 0.398071 11.004563 -0.911460 43 1 0 -1.631141 11.579026 0.484319 44 1 0 -0.934608 11.038106 4.903013 45 1 0 -0.171763 10.052273 6.171078 46 1 0 -0.414815 6.478781 3.655091 47 1 0 -2.190639 6.464202 3.610645 48 1 0 -1.282560 7.385407 2.398284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827338 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661084 4.226016 4.800153 0.000000 5 N 5.455117 3.839401 5.507789 2.827226 0.000000 6 N 5.986231 5.142289 6.079811 3.061833 1.348105 7 N 7.641716 5.256934 5.408984 4.439314 2.188829 8 N 2.555538 5.213784 7.459461 2.800429 4.383099 9 N 9.343930 12.639487 13.281382 9.058458 10.178811 10 C 7.259285 5.789162 5.979017 4.016507 2.082005 11 C 6.584654 3.952826 5.076396 3.765047 1.345234 12 C 4.072704 2.988175 5.802781 2.416310 1.449703 13 C 4.022271 2.863182 4.882905 1.405336 2.479272 14 C 2.842523 2.978160 5.882836 2.440518 3.840072 15 C 3.723142 3.831503 5.624930 2.927587 5.027262 16 C 1.734242 4.173357 7.185161 2.958233 4.271553 17 C 1.717015 6.252066 9.557051 5.015817 5.938727 18 C 2.539577 6.281785 8.832962 4.119063 5.354382 19 C 8.188857 11.525878 12.377453 8.029357 9.183847 20 C 3.984579 7.574925 9.556913 4.801918 6.066916 21 C 4.696790 8.644776 10.902451 6.119966 7.057072 22 C 6.071796 9.876920 11.717110 7.008687 7.967769 23 C 6.755483 10.156665 11.319575 6.809230 8.009590 24 C 6.293524 9.271237 10.032417 5.658112 7.154284 25 C 4.977551 7.949390 9.077955 4.520579 6.130702 26 C 5.240604 2.369373 3.620390 2.355542 2.962334 27 C 6.417432 3.621123 2.346331 2.650267 3.586672 28 C 7.575641 4.072363 1.343759 4.035954 4.584662 29 C 7.801405 3.615453 2.349474 4.946654 5.054651 30 C 6.868291 2.344365 3.607595 4.794837 4.630451 31 C 5.548464 1.353561 4.062747 3.678909 3.619709 32 H 8.064150 6.863284 6.602609 4.738604 3.123291 33 H 6.733441 3.333625 4.882836 4.252690 2.134318 34 H 4.167504 4.768584 5.749076 0.974407 3.205793 35 H 2.834126 2.249060 6.201933 3.358337 4.123157 36 H 2.452944 7.155153 10.634938 6.079558 6.864181 37 H 4.417865 8.635911 11.407945 6.615298 7.303338 38 H 6.771311 10.731437 12.759046 8.029158 8.816482 39 H 7.120636 9.729526 9.896732 5.847947 7.484506 40 H 4.918396 7.346404 8.080677 3.672012 5.632111 41 H 6.582732 4.511761 2.586023 2.262866 3.716887 42 H 8.833864 4.506055 2.588907 5.989595 6.017004 43 H 7.290949 2.556564 4.508560 5.760934 5.360594 44 H 4.095573 2.295634 6.137425 3.359445 2.079210 45 H 3.531100 3.836342 6.740426 2.706481 2.047882 46 H 4.207366 4.672728 5.545357 2.581723 5.135352 47 H 3.480991 4.401449 6.594066 3.918220 5.940725 48 H 4.619069 3.528797 4.881743 3.306428 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478199 6.440015 0.000000 9 N 9.221785 11.336014 7.628717 0.000000 10 C 1.319547 1.359518 5.765837 10.028956 0.000000 11 C 2.201706 1.320548 5.659923 11.372668 2.088753 12 C 2.435184 3.602513 3.347890 10.005328 3.474669 13 C 3.281585 4.363148 2.970040 10.017054 4.256040 14 C 4.614918 5.856616 2.477573 10.049214 5.711664 15 C 5.708347 6.852552 3.164733 10.351263 6.721962 16 C 4.746388 6.426383 1.301641 8.885746 6.005528 17 C 6.095544 8.072882 2.308068 7.753232 7.412686 18 C 5.300149 7.400038 1.381214 6.860128 6.607794 19 C 8.295241 10.461163 6.488171 1.157901 9.184322 20 C 5.688533 7.914094 2.466488 5.385958 6.922304 21 C 6.605540 8.850486 3.731732 4.830875 7.803748 22 C 7.327088 9.581347 4.877037 3.508206 8.423929 23 C 7.238190 9.460032 5.082547 2.596100 8.242345 24 C 6.411063 8.588886 4.250773 3.508679 7.410213 25 C 5.580342 7.773395 2.869357 4.832233 6.705563 26 C 3.969624 4.256904 4.434588 11.373177 4.567141 27 C 4.312673 4.309179 5.217371 11.586850 4.640881 28 C 5.377032 4.839425 6.565849 12.915739 5.455322 29 C 6.069544 5.299617 7.224105 13.979035 6.134906 30 C 5.831255 5.253278 6.684093 13.810315 6.078602 31 C 4.848592 4.749853 5.348268 12.569649 5.342714 32 H 2.099577 2.151986 6.398162 9.764770 1.080719 33 H 3.230003 2.150677 6.133220 12.301315 3.149908 34 H 3.211059 4.971280 1.980665 8.182141 4.333015 35 H 5.108517 6.102240 3.321222 10.943798 6.143114 36 H 6.971838 8.971919 3.350852 7.706127 8.278021 37 H 6.975619 9.170273 4.068838 5.637080 8.198652 38 H 8.161143 10.398769 5.836394 3.487354 9.230276 39 H 6.663035 8.735134 4.893379 3.488283 7.541153 40 H 5.157700 7.243338 2.520713 5.648094 6.253332 41 H 4.111627 4.389526 4.986053 10.811007 4.449073 42 H 7.006147 6.006456 8.299228 14.989438 6.942937 43 H 6.628008 5.931859 7.431496 14.702435 6.852209 44 H 3.263928 3.971580 4.035175 10.905929 4.128778 45 H 2.520533 4.196358 2.732966 9.136682 3.755406 46 H 5.582470 6.869952 2.968732 9.613676 6.583306 47 H 6.623253 7.853285 3.464849 10.531695 7.699153 48 H 6.029780 6.830696 4.169705 11.309379 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547508 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956816 2.518861 1.506650 2.483362 17 C 7.216112 4.762556 4.810843 3.914174 4.677977 18 C 6.679942 4.355458 4.268885 3.669822 4.344514 19 C 10.412476 8.933058 8.937495 8.922828 9.255349 20 C 7.406622 5.333740 5.287489 4.936681 5.475776 21 C 8.395598 6.366482 6.524374 6.143406 6.765561 22 C 9.282210 7.446388 7.594310 7.342912 7.879918 23 C 9.283242 7.636384 7.628873 7.537182 7.918787 24 C 8.400568 6.804271 6.608371 6.600202 6.859778 25 C 7.416392 5.607151 5.351355 5.237274 5.549103 26 C 3.205050 2.506499 1.523988 2.531164 3.006684 27 C 3.591341 3.568493 2.536906 3.623829 3.675715 28 C 4.220109 4.698522 3.806954 4.769013 4.684301 29 C 4.521514 5.054151 4.348047 5.121369 5.137972 30 C 4.215627 4.367803 3.843124 4.414512 4.680412 31 C 3.560056 3.090527 2.553853 3.112222 3.643886 32 H 3.132314 4.460523 5.181543 6.618165 7.567673 33 H 1.081516 2.857155 3.536844 4.810821 5.839700 34 H 4.344994 2.644034 1.931057 2.511128 3.073734 35 H 4.878027 2.762765 2.165341 1.093001 2.159957 36 H 8.138805 5.719209 5.868821 4.950112 5.679111 37 H 8.631066 6.513486 6.807156 6.304114 7.042801 38 H 10.121088 8.306025 8.554370 8.274367 8.861055 39 H 8.655399 7.268907 6.957683 7.080547 7.202503 40 H 6.863071 5.126782 4.639491 4.612933 4.771872 41 H 3.903425 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099150 5.430978 6.173194 6.107127 43 H 4.869474 5.044343 4.688180 5.085112 5.397613 44 H 2.736873 1.091228 2.188882 2.811073 4.234810 45 H 3.312195 1.091452 2.178620 2.765188 4.188676 46 H 6.000137 4.197924 2.769660 2.164779 1.091978 47 H 6.785765 4.710590 3.502179 2.169734 1.092029 48 H 5.787986 4.239837 2.811933 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024377 2.501950 3.721251 1.401016 22 C 5.973076 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939268 3.765081 2.455089 2.421107 25 C 4.155656 3.758783 2.487210 3.722256 1.400410 26 C 3.861039 6.236396 5.759129 10.320617 6.778026 27 C 4.886954 7.253006 6.586175 10.598145 7.418833 28 C 6.137007 8.538140 7.936203 11.945584 8.800210 29 C 6.574820 8.974267 8.560964 12.969370 9.574445 30 C 5.854362 8.178970 7.946969 12.751166 9.092728 31 C 4.506401 6.813589 6.585582 11.491151 7.752210 32 H 6.800953 8.037778 7.141597 9.013433 7.249271 33 H 5.688443 7.594426 7.199040 11.309742 8.077218 34 H 2.491255 4.247035 3.231130 7.128130 3.831415 35 H 2.120782 4.258904 4.328623 9.803774 5.703577 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818069 2.735063 2.724641 4.588615 2.160761 38 H 6.861924 5.068609 4.649496 2.673397 3.405637 39 H 6.185284 5.879522 4.636443 2.673570 3.405780 40 H 3.776126 4.027194 2.685653 4.597741 2.150615 41 H 4.925265 7.181241 6.338299 9.865986 6.985617 42 H 7.639986 10.041018 9.639101 13.994554 10.647900 43 H 6.488034 8.719360 8.630781 13.625234 9.850592 44 H 3.343493 5.070220 4.941662 9.816860 6.063101 45 H 2.571172 3.922972 3.505256 8.052868 4.428942 46 H 2.756831 4.791377 4.174441 8.554478 5.069055 47 H 2.695191 4.494806 4.396056 9.427219 5.581485 48 H 3.437663 5.711776 5.399364 10.229800 6.521290 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407397 1.386978 0.000000 26 C 8.038555 9.087113 9.049381 7.956420 6.741353 27 C 8.739951 9.658233 9.424165 8.217702 7.125146 28 C 10.121849 11.044152 10.792502 9.567740 8.495605 29 C 10.855161 11.876529 11.753655 10.587239 9.434991 30 C 10.305362 11.424071 11.462462 10.392199 9.154374 31 C 8.942306 10.082127 10.176104 9.154742 7.887663 32 H 8.048654 8.503737 8.213379 7.426260 6.909827 33 H 9.089061 10.063313 10.127747 9.233028 8.166742 34 H 5.156345 6.042676 5.873926 4.757760 3.575224 35 H 6.798058 8.069645 8.394681 7.545852 6.169769 36 H 2.924915 4.245387 5.261085 5.279708 4.283408 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328013 9.131639 8.763883 7.502334 6.511014 42 H 11.934488 12.946275 12.797315 11.611546 10.479501 43 H 11.013004 12.183762 12.307892 11.286798 10.016969 44 H 7.009479 8.170226 8.489796 7.732988 6.498199 45 H 5.364091 6.455535 6.741336 6.028956 4.846409 46 H 6.425875 7.411558 7.280897 6.125740 4.894312 47 H 6.780922 7.934549 8.076210 7.110903 5.798641 48 H 7.825960 8.926837 8.916355 7.805755 6.523884 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465459 6.248040 7.018915 7.073684 33 H 3.043384 3.535406 3.903442 3.882099 3.429769 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021416 4.065670 36 H 7.287434 8.326977 9.605649 10.008367 9.166583 37 H 8.326551 9.166707 10.530605 11.147784 10.474278 38 H 10.060955 10.677075 12.063203 12.864158 12.365084 39 H 8.193298 8.272407 9.574394 10.688354 10.633563 40 H 5.932025 6.200032 7.550995 8.542363 8.354837 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916487 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347718 3.694721 4.801082 5.517402 5.290667 47 H 4.007778 4.731276 5.657182 5.990693 5.435995 48 H 2.667942 3.178246 3.939111 4.281685 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378857 0.000000 33 H 2.972784 4.165044 0.000000 34 H 4.434555 4.961679 4.921657 0.000000 35 H 2.796334 7.125313 4.721916 3.516437 0.000000 36 H 7.805327 8.858800 8.519194 5.287644 5.201734 37 H 9.092720 8.513569 9.254387 5.685299 6.805158 38 H 11.009566 9.272003 10.903687 7.066653 8.938753 39 H 9.468698 7.461850 9.518654 5.038161 8.088729 40 H 7.144368 6.516329 7.579640 2.784564 5.628412 41 H 3.371822 5.125762 4.123351 3.185477 4.516189 42 H 3.388289 7.777654 4.644104 6.937029 6.028221 43 H 2.134511 7.867195 3.944000 6.556891 4.533768 44 H 2.798986 5.164915 2.695699 3.630447 2.580872 45 H 4.098878 4.603506 3.799225 2.525215 3.094382 46 H 4.288905 7.318332 6.175752 2.625871 3.062902 47 H 4.442380 8.544997 6.759640 3.896191 2.514972 48 H 3.112252 7.776652 5.646722 3.726838 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959662 2.479335 0.000000 41 H 8.258015 8.867466 10.173471 7.452300 5.538368 42 H 11.070575 12.230873 13.938232 11.673690 9.567558 43 H 9.655053 11.096178 13.091530 11.582447 9.261773 44 H 5.956366 7.008748 8.972775 8.261485 6.070556 45 H 4.828826 5.473647 7.276948 6.600878 4.538019 46 H 5.804528 6.861481 8.438829 6.353894 4.009583 47 H 5.388516 6.969275 8.867940 7.527663 5.133038 48 H 6.710696 8.105670 9.918586 8.071348 5.681013 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523206 6.480500 6.127458 4.755516 4.377112 47 H 4.896289 6.911276 6.020662 4.916139 4.848292 48 H 3.518207 5.184324 4.622900 4.442628 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989807460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000065 0.000027 -0.000024 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2946. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2946. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003105 -0.000001280 2 9 -0.000000980 -0.000001286 -0.000000271 3 9 0.000001135 0.000002979 0.000000915 4 8 0.000000576 0.000000906 0.000000238 5 7 -0.000002322 0.000000811 0.000001023 6 7 -0.000002025 0.000001415 0.000001222 7 7 -0.000002813 0.000002085 0.000001904 8 7 0.000000551 -0.000000760 -0.000000609 9 7 0.000001235 0.000001279 0.000000115 10 6 -0.000002592 0.000002477 0.000001620 11 6 -0.000002750 0.000001109 0.000001316 12 6 -0.000001221 -0.000000240 0.000000184 13 6 -0.000000384 -0.000000205 0.000000039 14 6 0.000000783 -0.000000780 -0.000000592 15 6 0.000001711 -0.000000894 -0.000000895 16 6 0.000000594 -0.000001812 -0.000000727 17 6 0.000000108 -0.000002850 -0.000001198 18 6 0.000000458 -0.000001512 -0.000000755 19 6 0.000001301 0.000000624 0.000000115 20 6 0.000000564 -0.000000967 -0.000000535 21 6 0.000000150 -0.000001511 -0.000000716 22 6 0.000000147 -0.000000863 -0.000000494 23 6 0.000000989 0.000000148 -0.000000160 24 6 0.000001340 0.000000777 -0.000000321 25 6 0.000001254 0.000000124 -0.000000331 26 6 0.000000056 0.000000435 0.000000068 27 6 0.000000537 0.000001473 0.000000574 28 6 0.000000447 0.000002004 0.000000621 29 6 0.000000227 0.000001249 0.000000440 30 6 -0.000000424 0.000000127 0.000000287 31 6 -0.000000502 -0.000000229 -0.000000089 32 1 -0.000002883 0.000002972 0.000002103 33 1 -0.000002638 0.000000949 0.000001110 34 1 0.000000482 0.000000522 0.000000100 35 1 0.000000165 -0.000001738 -0.000000766 36 1 -0.000000004 -0.000003380 -0.000001424 37 1 -0.000000295 -0.000002379 -0.000000893 38 1 -0.000000005 -0.000001365 -0.000000533 39 1 0.000001905 0.000001582 0.000000120 40 1 0.000001586 0.000000570 -0.000000201 41 1 0.000000875 0.000002098 0.000000612 42 1 0.000000160 0.000001591 0.000000629 43 1 -0.000000814 -0.000000422 0.000000065 44 1 -0.000001968 -0.000000933 0.000000165 45 1 -0.000001534 -0.000000606 0.000000196 46 1 0.000002396 -0.000000183 -0.000000732 47 1 0.000002394 -0.000001657 -0.000001387 48 1 0.000002019 -0.000000627 -0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000062 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 64 DE= 5.18D-11 DEPred=-3.58D-11 R=-1.45D+00 Trust test=-1.45D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00152 0.00191 0.00284 0.00344 0.00701 Eigenvalues --- 0.00783 0.00995 0.01285 0.01435 0.01650 Eigenvalues --- 0.01745 0.01821 0.01914 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02191 0.02196 0.02204 Eigenvalues --- 0.02207 0.02212 0.02227 0.02234 0.02244 Eigenvalues --- 0.02264 0.02269 0.02286 0.02291 0.02391 Eigenvalues --- 0.02489 0.02638 0.02795 0.03602 0.04413 Eigenvalues --- 0.04749 0.04869 0.05146 0.05408 0.05556 Eigenvalues --- 0.05663 0.05883 0.05991 0.06704 0.07064 Eigenvalues --- 0.07864 0.08478 0.08727 0.09464 0.12771 Eigenvalues --- 0.14501 0.15566 0.15865 0.15969 0.15989 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16023 0.16049 0.16239 0.17517 0.17867 Eigenvalues --- 0.19004 0.19736 0.21506 0.21893 0.22029 Eigenvalues --- 0.22716 0.22937 0.23254 0.23632 0.24094 Eigenvalues --- 0.24636 0.24744 0.24849 0.24948 0.25069 Eigenvalues --- 0.25195 0.25367 0.25891 0.25995 0.27200 Eigenvalues --- 0.28189 0.29386 0.30154 0.30544 0.31202 Eigenvalues --- 0.33250 0.34038 0.34374 0.34539 0.34594 Eigenvalues --- 0.34668 0.34759 0.34970 0.35394 0.35492 Eigenvalues --- 0.35497 0.35522 0.35542 0.35584 0.35658 Eigenvalues --- 0.35812 0.35967 0.36208 0.36261 0.37422 Eigenvalues --- 0.39169 0.39358 0.40295 0.42509 0.42567 Eigenvalues --- 0.43066 0.43885 0.45826 0.46057 0.46485 Eigenvalues --- 0.46871 0.47007 0.47112 0.47412 0.47692 Eigenvalues --- 0.48042 0.49576 0.50271 0.50884 0.52480 Eigenvalues --- 0.53149 0.53618 0.54169 0.56136 0.60027 Eigenvalues --- 0.64911 0.68579 1.30506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-7.98518916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50273 0.49727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06255 0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -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 0.000026 0.000004 NO Predicted change in Energy=-2.822039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.946502 6.664022 2 9 0 -2.012783 10.802636 2.890063 3 9 0 2.348982 9.531842 -0.058557 4 8 0 1.107079 8.410641 4.440559 5 7 0 1.134662 11.169480 5.058018 6 7 0 2.181906 10.899868 5.862987 7 7 0 2.704191 12.552623 4.414227 8 7 0 -0.482829 7.355925 6.490470 9 7 0 3.712405 4.226349 12.040524 10 6 0 3.095877 11.753431 5.441925 11 6 0 1.464747 12.150881 4.199210 12 6 0 -0.086661 10.392507 5.137515 13 6 0 -0.045098 9.172606 4.181973 14 6 0 -1.330099 8.307383 4.365561 15 6 0 -1.303041 7.078782 3.446446 16 6 0 -1.462954 7.860294 5.798201 17 6 0 -2.194784 7.255436 8.035232 18 6 0 -0.875933 7.013139 7.769422 19 6 0 2.938019 4.699510 11.321373 20 6 0 0.107561 6.424896 8.696867 21 6 0 -0.142910 6.372974 10.074334 22 6 0 0.779648 5.805072 10.938671 23 6 0 1.975813 5.286785 10.428240 24 6 0 2.242444 5.340865 9.055915 25 6 0 1.310277 5.907852 8.199586 26 6 0 0.060304 9.664761 2.743496 27 6 0 1.174488 9.354232 1.964877 28 6 0 1.264602 9.844096 0.671035 29 6 0 0.284935 10.642498 0.103246 30 6 0 -0.831516 10.958374 0.871054 31 6 0 -0.921439 10.467667 2.162813 32 1 0 4.075748 11.805724 5.894772 33 1 0 0.778491 12.534900 3.456742 34 1 0 0.975848 7.977035 5.303248 35 1 0 -2.195569 8.927426 4.118254 36 1 0 -2.751339 7.050678 8.937693 37 1 0 -1.056978 6.793811 10.479180 38 1 0 0.584520 5.767995 12.004336 39 1 0 3.171506 4.938023 8.668719 40 1 0 1.505945 5.947290 7.134318 41 1 0 1.965217 8.737794 2.372436 42 1 0 0.398071 11.004579 -0.911454 43 1 0 -1.631134 11.579051 0.484332 44 1 0 -0.934596 11.038104 4.903021 45 1 0 -0.171758 10.052260 6.171081 46 1 0 -0.414841 6.478786 3.655067 47 1 0 -2.190666 6.464217 3.610636 48 1 0 -1.282592 7.385427 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827362 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455154 3.839402 5.507792 2.827227 0.000000 6 N 5.986266 5.142290 6.079811 3.061831 1.348105 7 N 7.641754 5.256935 5.408982 4.439310 2.188829 8 N 2.555538 5.213780 7.459459 2.800423 4.383082 9 N 9.343930 12.639472 13.281376 9.058449 10.178763 10 C 7.259321 5.789163 5.979014 4.016503 2.082005 11 C 6.584692 3.952827 5.076398 3.765046 1.345234 12 C 4.072740 2.988175 5.802781 2.416310 1.449703 13 C 4.022286 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440518 3.840071 15 C 3.723119 3.831499 5.624928 2.927590 5.027262 16 C 1.734242 4.173362 7.185161 2.958233 4.271556 17 C 1.717015 6.252081 9.557053 5.015823 5.938750 18 C 2.539577 6.281788 8.832961 4.119063 5.354380 19 C 8.188857 11.525865 12.377447 8.029348 9.183802 20 C 3.984578 7.574922 9.556910 4.801914 6.066897 21 C 4.696790 8.644772 10.902452 6.119966 7.057060 22 C 6.071795 9.876912 11.717109 7.008685 7.967747 23 C 6.755483 10.156654 11.319570 6.809222 8.009552 24 C 6.293524 9.271225 10.032409 5.658099 7.154237 25 C 4.977551 7.949381 9.077948 4.520567 6.130663 26 C 5.240617 2.369373 3.620390 2.355542 2.962336 27 C 6.417438 3.621123 2.346331 2.650266 3.586674 28 C 7.575648 4.072362 1.343759 4.035953 4.584664 29 C 7.801415 3.615453 2.349474 4.946654 5.054652 30 C 6.868305 2.344365 3.607595 4.794837 4.630452 31 C 5.548481 1.353561 4.062747 3.678909 3.619711 32 H 8.064185 6.863284 6.602604 4.738599 3.123292 33 H 6.733479 3.333627 4.882840 4.252691 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205786 35 H 2.834130 2.249061 6.201936 3.358337 4.123154 36 H 2.452944 7.155171 10.634940 6.079564 6.864212 37 H 4.417864 8.635909 11.407948 6.615303 7.303340 38 H 6.771310 10.731429 12.759047 8.029158 8.816465 39 H 7.120636 9.729512 9.896720 5.847929 7.484448 40 H 4.918396 7.346395 8.080666 3.671992 5.632064 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833874 4.506055 2.588907 5.989595 6.017005 43 H 7.290965 2.556563 4.508561 5.760934 5.360594 44 H 4.095615 2.295633 6.137424 3.359446 2.079210 45 H 3.531139 3.836341 6.740427 2.706482 2.047882 46 H 4.207345 4.672721 5.545347 2.581724 5.135352 47 H 3.480952 4.401448 6.594066 3.918221 5.940726 48 H 4.619048 3.528789 4.881747 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439997 0.000000 9 N 9.221726 11.335949 7.628718 0.000000 10 C 1.319548 1.359518 5.765817 10.028887 0.000000 11 C 2.201706 1.320549 5.659906 11.372616 2.088753 12 C 2.435184 3.602513 3.347875 10.005295 3.474669 13 C 3.281583 4.363146 2.970033 10.017041 4.256037 14 C 4.614915 5.856614 2.477575 10.049216 5.711661 15 C 5.708347 6.852549 3.164749 10.351292 6.721960 16 C 4.746389 6.426386 1.301641 8.885746 6.005529 17 C 6.095567 8.072906 2.308068 7.753232 7.412711 18 C 5.300145 7.400034 1.381214 6.860128 6.607790 19 C 8.295186 10.461105 6.488171 1.157900 9.184260 20 C 5.688511 7.914072 2.466488 5.385958 6.922280 21 C 6.605526 8.850472 3.731731 4.830875 7.803734 22 C 7.327062 9.581319 4.877036 3.508206 8.423901 23 C 7.238142 9.459984 5.082548 2.596100 8.242293 24 C 6.411003 8.588826 4.250774 3.508679 7.410146 25 C 5.580291 7.773347 2.869359 4.832234 6.705509 26 C 3.969623 4.256903 4.434584 11.373166 4.567139 27 C 4.312673 4.309177 5.217368 11.586841 4.640878 28 C 5.377032 4.839424 6.565846 12.915731 5.455320 29 C 6.069544 5.299616 7.224102 13.979024 6.134905 30 C 5.831255 5.253277 6.684090 13.810302 6.078601 31 C 4.848592 4.749853 5.348265 12.569636 5.342714 32 H 2.099577 2.151986 6.398140 9.764692 1.080719 33 H 3.230004 2.150677 6.133207 12.301268 3.149908 34 H 3.211049 4.971271 1.980660 8.182132 4.333003 35 H 5.108513 6.102237 3.321220 10.943795 6.143110 36 H 6.971870 8.971953 3.350852 7.706126 8.278055 37 H 6.975622 9.170276 4.068836 5.637080 8.198657 38 H 8.161123 10.398748 5.836393 3.487354 9.230255 39 H 6.662959 8.735057 4.893381 3.488283 7.541068 40 H 5.157638 7.243281 2.520717 5.648094 6.253267 41 H 4.111626 4.389523 4.986050 10.811000 4.449070 42 H 7.006147 6.006455 8.299226 14.989428 6.942936 43 H 6.628008 5.931859 7.431493 14.702421 6.852208 44 H 3.263929 3.971581 4.035162 10.905896 4.128779 45 H 2.520534 4.196359 2.732947 9.136648 3.755407 46 H 5.582470 6.869947 2.968754 9.613715 6.583302 47 H 6.623252 7.853284 3.464866 10.531729 7.699151 48 H 6.029783 6.830697 4.169719 11.309410 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956821 2.518863 1.506650 2.483361 17 C 7.216136 4.762579 4.810852 3.914174 4.677967 18 C 6.679940 4.355458 4.268885 3.669824 4.344520 19 C 10.412428 8.933028 8.937483 8.922830 9.255377 20 C 7.406604 5.333727 5.287484 4.936683 5.475791 21 C 8.395586 6.366474 6.524372 6.143406 6.765572 22 C 9.282187 7.446372 7.594304 7.342912 7.879934 23 C 9.283201 7.636358 7.628862 7.537184 7.918812 24 C 8.400518 6.804239 6.608357 6.600205 6.859807 25 C 7.416352 5.607124 5.351343 5.237278 5.549130 26 C 3.205051 2.506499 1.523988 2.531164 3.006681 27 C 3.591342 3.568493 2.536906 3.623829 3.675713 28 C 4.220111 4.698522 3.806954 4.769013 4.684299 29 C 4.521515 5.054151 4.348048 5.121370 5.137969 30 C 4.215628 4.367803 3.843125 4.414513 4.680407 31 C 3.560057 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536846 4.810822 5.839701 34 H 4.344987 2.644030 1.931056 2.511131 3.073745 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138837 5.719237 5.868832 4.950113 5.679097 37 H 8.631068 6.513487 6.807157 6.304112 7.042805 38 H 10.121069 8.306012 8.554365 8.274367 8.861069 39 H 8.655337 7.268868 6.957666 7.080551 7.202538 40 H 6.863024 5.126750 4.639476 4.612938 4.771905 41 H 3.903426 3.820201 2.739498 3.875166 3.819335 42 H 5.345156 6.099150 5.430978 6.173195 6.107123 43 H 4.869475 5.044343 4.688180 5.085112 5.397608 44 H 2.736873 1.091228 2.188882 2.811072 4.234807 45 H 3.312195 1.091452 2.178620 2.765186 4.188676 46 H 6.000133 4.197923 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169734 1.092029 48 H 5.787987 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501950 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236404 5.759129 10.320607 6.778022 27 C 4.886954 7.253010 6.586174 10.598137 7.418830 28 C 6.137007 8.538145 7.936203 11.945576 8.800208 29 C 6.574822 8.974274 8.560965 12.969361 9.574443 30 C 5.854365 8.178979 7.946971 12.751154 9.092725 31 C 4.506404 6.813600 6.585583 11.491139 7.752207 32 H 6.800953 8.037802 7.141591 9.013362 7.249245 33 H 5.688449 7.594450 7.199040 11.309700 8.077203 34 H 2.491257 4.247040 3.231131 7.128121 3.831411 35 H 2.120782 4.258905 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818067 2.735065 2.724641 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185285 5.879521 4.636443 2.673570 3.405780 40 H 3.776129 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338298 9.865979 6.985614 42 H 7.639988 10.041024 9.639103 13.994545 10.647898 43 H 6.488038 8.719371 8.630783 13.625222 9.850589 44 H 3.343500 5.070246 4.941664 9.816830 6.063089 45 H 2.571176 3.922999 3.505256 8.052835 4.428926 46 H 2.756832 4.791370 4.174453 8.554515 5.069078 47 H 2.695187 4.494786 4.396060 9.427251 5.581500 48 H 3.437663 5.711767 5.399370 10.229829 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038553 9.087108 9.049372 7.956408 6.741343 27 C 8.739951 9.658231 9.424159 8.217692 7.125137 28 C 10.121848 11.044150 10.792495 9.567730 8.495598 29 C 10.855159 11.876526 11.753647 10.587229 9.434983 30 C 10.305360 11.424066 11.462453 10.392188 9.154367 31 C 8.942303 10.082122 10.176094 9.154731 7.887655 32 H 8.048639 8.503706 8.213320 7.426185 6.909768 33 H 9.089051 10.063292 10.127712 9.232986 8.166709 34 H 5.156345 6.042674 5.873918 4.757748 3.575211 35 H 6.798053 8.069640 8.394678 7.545851 6.169769 36 H 2.924916 4.245387 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131638 8.763877 7.502324 6.511005 42 H 11.934487 12.946271 12.797308 11.611537 10.479494 43 H 11.013000 12.183755 12.307882 11.286788 10.016962 44 H 7.009471 8.170210 8.489770 7.732958 6.498175 45 H 5.364081 6.455517 6.741307 6.028920 4.846378 46 H 6.425895 7.411584 7.280931 6.125780 4.894348 47 H 6.780931 7.934565 8.076238 7.110938 5.798672 48 H 7.825971 8.926854 8.916381 7.805785 6.523910 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465455 6.248036 7.018913 7.073683 33 H 3.043388 3.535410 3.903447 3.882103 3.429773 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287443 8.326982 9.605654 10.008375 9.166595 37 H 8.326552 9.166709 10.530607 11.147786 10.474278 38 H 10.060952 10.677074 12.063202 12.864155 12.365079 39 H 8.193284 8.272393 9.574382 10.688342 10.633550 40 H 5.932013 6.200019 7.550984 8.542354 8.354829 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347710 3.694712 4.801071 5.517392 5.290657 47 H 4.007777 4.731276 5.657182 5.990694 5.435995 48 H 2.667942 3.178250 3.939113 4.281683 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961667 4.921653 0.000000 35 H 2.796337 7.125309 4.721917 3.516438 0.000000 36 H 7.805341 8.858834 8.519226 5.287650 5.201736 37 H 9.092720 8.513574 9.254388 5.685303 6.805151 38 H 11.009561 9.271980 10.903670 7.066653 8.938747 39 H 9.468684 7.461752 9.518601 5.038145 8.088730 40 H 7.144359 6.516257 7.579602 2.784544 5.628415 41 H 3.371822 5.125757 4.123355 3.185477 4.516190 42 H 3.388289 7.777651 4.644108 6.937029 6.028225 43 H 2.134511 7.867194 3.944003 6.556891 4.533772 44 H 2.798985 5.164916 2.695698 3.630444 2.580867 45 H 4.098878 4.603508 3.799225 2.525211 3.094375 46 H 4.288897 7.318328 6.175750 2.625884 3.062902 47 H 4.442380 8.544993 6.759643 3.896199 2.514975 48 H 3.112246 7.776653 5.646724 3.726852 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304999 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867470 10.173472 7.452286 5.538353 42 H 11.070583 12.230874 13.938229 11.673678 9.567549 43 H 9.655067 11.096177 13.091523 11.582434 9.261765 44 H 5.956400 7.008748 8.972761 8.261449 6.070528 45 H 4.828859 5.473649 7.276934 6.600836 4.537984 46 H 5.804517 6.861493 8.438853 6.353939 4.009625 47 H 5.388490 6.969274 8.867953 7.527706 5.133077 48 H 6.710683 8.105673 9.918600 8.071385 5.681046 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523199 6.480489 6.127448 4.755514 4.377114 47 H 4.896289 6.911277 6.020662 4.916138 4.848290 48 H 3.518214 5.184322 4.622892 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992241352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000038 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3287 3008. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000192 -0.000002976 -0.000001280 2 9 -0.000001014 -0.000001335 -0.000000273 3 9 0.000001110 0.000003014 0.000000939 4 8 0.000000427 0.000000903 0.000000247 5 7 -0.000002098 0.000000857 0.000000762 6 7 -0.000001965 0.000001359 0.000001374 7 7 -0.000003168 0.000002197 0.000001782 8 7 0.000000609 -0.000001053 -0.000000703 9 7 0.000001229 0.000001196 0.000000106 10 6 -0.000002679 0.000002316 0.000001771 11 6 -0.000002470 0.000001350 0.000001171 12 6 -0.000001584 -0.000000364 0.000000293 13 6 -0.000000043 -0.000000016 -0.000000015 14 6 0.000000548 -0.000001166 -0.000000590 15 6 0.000001912 -0.000000887 -0.000000951 16 6 0.000000307 -0.000001470 -0.000000902 17 6 0.000000189 -0.000002659 -0.000001216 18 6 0.000000367 -0.000001621 -0.000000499 19 6 0.000001360 0.000000645 0.000000198 20 6 0.000000655 -0.000000969 -0.000000625 21 6 0.000000196 -0.000001482 -0.000000719 22 6 0.000000217 -0.000000871 -0.000000459 23 6 0.000000834 0.000000221 -0.000000286 24 6 0.000001396 0.000000688 -0.000000252 25 6 0.000001150 0.000000166 -0.000000283 26 6 0.000000015 0.000000428 0.000000168 27 6 0.000000491 0.000001579 0.000000524 28 6 0.000000576 0.000001913 0.000000687 29 6 0.000000121 0.000001248 0.000000472 30 6 -0.000000450 0.000000143 0.000000166 31 6 -0.000000396 -0.000000296 0.000000081 32 1 -0.000002886 0.000003009 0.000002118 33 1 -0.000002589 0.000000796 0.000001181 34 1 0.000000522 0.000000579 0.000000075 35 1 0.000000144 -0.000001784 -0.000000770 36 1 0.000000028 -0.000003366 -0.000001432 37 1 -0.000000291 -0.000002340 -0.000000897 38 1 0.000000028 -0.000001357 -0.000000561 39 1 0.000001870 0.000001532 0.000000126 40 1 0.000001558 0.000000546 -0.000000214 41 1 0.000000902 0.000002119 0.000000613 42 1 0.000000156 0.000001589 0.000000611 43 1 -0.000000816 -0.000000442 0.000000036 44 1 -0.000001865 -0.000000919 0.000000180 45 1 -0.000001494 -0.000000578 0.000000202 46 1 0.000002319 -0.000000181 -0.000000756 47 1 0.000002364 -0.000001649 -0.000001382 48 1 0.000002013 -0.000000613 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003366 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 0.000000452 RMS 0.000000085 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= 9.09D-13 DEPred=-2.82D-11 R=-3.22D-02 Trust test=-3.22D-02 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00257 0.00335 0.00432 0.00689 Eigenvalues --- 0.00771 0.01028 0.01272 0.01386 0.01643 Eigenvalues --- 0.01725 0.01818 0.01916 0.02099 0.02113 Eigenvalues --- 0.02153 0.02160 0.02189 0.02196 0.02203 Eigenvalues --- 0.02212 0.02212 0.02226 0.02234 0.02243 Eigenvalues --- 0.02263 0.02270 0.02278 0.02296 0.02390 Eigenvalues --- 0.02490 0.02623 0.02794 0.03578 0.04419 Eigenvalues --- 0.04746 0.04947 0.05149 0.05426 0.05548 Eigenvalues --- 0.05663 0.05811 0.05981 0.06730 0.07043 Eigenvalues --- 0.07898 0.08494 0.08726 0.09442 0.12794 Eigenvalues --- 0.14504 0.15580 0.15829 0.15969 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16021 0.16045 0.16227 0.17622 0.17882 Eigenvalues --- 0.19069 0.19627 0.21552 0.21961 0.22049 Eigenvalues --- 0.22926 0.22933 0.23363 0.23611 0.24107 Eigenvalues --- 0.24631 0.24750 0.24865 0.24939 0.25078 Eigenvalues --- 0.25179 0.25328 0.25888 0.26032 0.27151 Eigenvalues --- 0.28165 0.29380 0.30135 0.30423 0.31058 Eigenvalues --- 0.33256 0.33969 0.34287 0.34530 0.34570 Eigenvalues --- 0.34659 0.34742 0.34937 0.35391 0.35490 Eigenvalues --- 0.35491 0.35520 0.35543 0.35585 0.35650 Eigenvalues --- 0.35806 0.35973 0.36167 0.36266 0.37352 Eigenvalues --- 0.39190 0.39275 0.40246 0.42502 0.42571 Eigenvalues --- 0.43069 0.43882 0.45825 0.46050 0.46442 Eigenvalues --- 0.46796 0.46990 0.47079 0.47409 0.47677 Eigenvalues --- 0.48040 0.49442 0.50247 0.50573 0.52644 Eigenvalues --- 0.53171 0.53603 0.54179 0.56193 0.60078 Eigenvalues --- 0.64858 0.68483 1.30521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.53633649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53205 0.46795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 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-0.00020 D98 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 -0.00000 0.00000 0.00000 -3.11076 D102 0.02590 -0.00000 -0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 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 0.000024 0.000004 NO Predicted change in Energy=-3.364694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.946527 6.664028 2 9 0 -2.012785 10.802626 2.890060 3 9 0 2.348992 9.531853 -0.058553 4 8 0 1.107085 8.410646 4.440561 5 7 0 1.134651 11.169489 5.058015 6 7 0 2.181900 10.899883 5.862982 7 7 0 2.704165 12.552650 4.414227 8 7 0 -0.482827 7.355915 6.490467 9 7 0 3.712393 4.226318 12.040520 10 6 0 3.095861 11.753457 5.441920 11 6 0 1.464725 12.150897 4.199211 12 6 0 -0.086666 10.392506 5.137515 13 6 0 -0.045094 9.172605 4.181973 14 6 0 -1.330093 8.307376 4.365559 15 6 0 -1.303023 7.078772 3.446448 16 6 0 -1.462948 7.860292 5.798200 17 6 0 -2.194775 7.255461 8.035239 18 6 0 -0.875929 7.013144 7.769424 19 6 0 2.938010 4.699485 11.321370 20 6 0 0.107562 6.424894 8.696868 21 6 0 -0.142894 6.373001 10.074338 22 6 0 0.779660 5.805092 10.938674 23 6 0 1.975806 5.286767 10.428238 24 6 0 2.242423 5.340818 9.055908 25 6 0 1.310259 5.907812 8.199581 26 6 0 0.060307 9.664761 2.743497 27 6 0 1.174494 9.354238 1.964879 28 6 0 1.264608 9.844102 0.671037 29 6 0 0.284938 10.642498 0.103246 30 6 0 -0.831516 10.958369 0.871052 31 6 0 -0.921439 10.467662 2.162811 32 1 0 4.075733 11.805757 5.894765 33 1 0 0.778463 12.534913 3.456747 34 1 0 0.975854 7.977036 5.303248 35 1 0 -2.195564 8.927413 4.118246 36 1 0 -2.751327 7.050715 8.937704 37 1 0 -1.056948 6.793868 10.479187 38 1 0 0.584545 5.768039 12.004343 39 1 0 3.171470 4.937946 8.668709 40 1 0 1.505915 5.947227 7.134310 41 1 0 1.965225 8.737803 2.372440 42 1 0 0.398074 11.004580 -0.911454 43 1 0 -1.631136 11.579042 0.484329 44 1 0 -0.934606 11.038097 4.903022 45 1 0 -0.171759 10.052259 6.171080 46 1 0 -0.414822 6.478780 3.655077 47 1 0 -2.190647 6.464204 3.610634 48 1 0 -1.282569 7.385413 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827346 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455131 3.839398 5.507789 2.827229 0.000000 6 N 5.986248 5.142286 6.079802 3.061831 1.348105 7 N 7.641730 5.256927 5.408985 4.439319 2.188829 8 N 2.555538 5.213782 7.459461 2.800427 4.383092 9 N 9.343930 12.639478 13.281383 9.058455 10.178789 10 C 7.259301 5.789157 5.979008 4.016507 2.082005 11 C 6.584665 3.952820 5.076403 3.765054 1.345234 12 C 4.072716 2.988174 5.802781 2.416310 1.449703 13 C 4.022277 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723133 3.831503 5.624931 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271555 17 C 1.717015 6.252070 9.557052 5.015820 5.938734 18 C 2.539577 6.281784 8.832963 4.119064 5.354379 19 C 8.188857 11.525870 12.377454 8.029354 9.183826 20 C 3.984578 7.574921 9.556913 4.801917 6.066906 21 C 4.696791 8.644763 10.902446 6.119959 7.057047 22 C 6.071796 9.876907 11.717105 7.008680 7.967742 23 C 6.755482 10.156657 11.319576 6.809227 8.009572 24 C 6.293523 9.271237 10.032424 5.658115 7.154279 25 C 4.977550 7.949392 9.077963 4.520585 6.130703 26 C 5.240608 2.369373 3.620390 2.355542 2.962333 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575643 4.072362 1.343759 4.035953 4.584661 29 C 7.801408 3.615453 2.349474 4.946654 5.054648 30 C 6.868295 2.344365 3.607595 4.794837 4.630448 31 C 5.548470 1.353561 4.062747 3.678909 3.619707 32 H 8.064168 6.863277 6.602596 4.738603 3.123291 33 H 6.733449 3.333619 4.882853 4.252700 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205793 35 H 2.834127 2.249061 6.201934 3.358337 4.123155 36 H 2.452944 7.155158 10.634939 6.079561 6.864190 37 H 4.417866 8.635891 11.407934 6.615287 7.303305 38 H 6.771312 10.731419 12.759037 8.029148 8.816448 39 H 7.120635 9.729530 9.896745 5.847954 7.484508 40 H 4.918393 7.346414 8.080692 3.672026 5.632127 41 H 6.582734 4.511761 2.586023 2.262866 3.716889 42 H 8.833867 4.506055 2.588907 5.989595 6.017001 43 H 7.290954 2.556563 4.508561 5.760934 5.360589 44 H 4.095583 2.295633 6.137427 3.359446 2.079209 45 H 3.531115 3.836343 6.740425 2.706480 2.047883 46 H 4.207358 4.672727 5.545356 2.581723 5.135353 47 H 3.480977 4.401450 6.594067 3.918220 5.940726 48 H 4.619061 3.528797 4.881746 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478193 6.440011 0.000000 9 N 9.221760 11.335990 7.628718 0.000000 10 C 1.319548 1.359518 5.765833 10.028930 0.000000 11 C 2.201706 1.320549 5.659917 11.372646 2.088753 12 C 2.435184 3.602513 3.347881 10.005309 3.474669 13 C 3.281582 4.363149 2.970037 10.017047 4.256038 14 C 4.614917 5.856616 2.477574 10.049215 5.711663 15 C 5.708345 6.852553 3.164740 10.351278 6.721961 16 C 4.746391 6.426386 1.301641 8.885746 6.005531 17 C 6.095555 8.072890 2.308068 7.753232 7.412698 18 C 5.300149 7.400037 1.381214 6.860128 6.607795 19 C 8.295218 10.461142 6.488171 1.157900 9.184299 20 C 5.688525 7.914086 2.466488 5.385958 6.922297 21 C 6.605517 8.850461 3.731730 4.830876 7.803725 22 C 7.327061 9.581319 4.877035 3.508207 8.423902 23 C 7.238170 9.460015 5.082547 2.596101 8.242327 24 C 6.411057 8.588884 4.250775 3.508679 7.410209 25 C 5.580343 7.773400 2.869360 4.832234 6.705567 26 C 3.969618 4.256903 4.434586 11.373172 4.567136 27 C 4.312666 4.309181 5.217371 11.586848 4.640875 28 C 5.377024 4.839424 6.565849 12.915738 5.455314 29 C 6.069535 5.299612 7.224104 13.979032 6.134897 30 C 5.831248 5.253271 6.684092 13.810309 6.078592 31 C 4.848586 4.749847 5.348267 12.569642 5.342708 32 H 2.099577 2.151986 6.398157 9.764743 1.080719 33 H 3.230004 2.150677 6.133215 12.301295 3.149908 34 H 3.211056 4.971283 1.980664 8.182137 4.333014 35 H 5.108516 6.102237 3.321221 10.943796 6.143111 36 H 6.971853 8.971930 3.350852 7.706125 8.278037 37 H 6.975589 9.170239 4.068833 5.637081 8.198621 38 H 8.161108 10.398731 5.836391 3.487354 9.230240 39 H 6.663036 8.735142 4.893383 3.488283 7.541158 40 H 5.157715 7.243359 2.520720 5.648095 6.253351 41 H 4.111620 4.389531 4.986053 10.811007 4.449069 42 H 7.006138 6.006450 8.299227 14.989435 6.942927 43 H 6.628001 5.931850 7.431494 14.702428 6.852199 44 H 3.263929 3.971579 4.035165 10.905907 4.128779 45 H 2.520535 4.196358 2.732955 9.136659 3.755407 46 H 5.582469 6.869955 2.968742 9.613696 6.583306 47 H 6.623253 7.853287 3.464857 10.531714 7.699153 48 H 6.029778 6.830698 4.169711 11.309394 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216117 4.762561 4.810845 3.914174 4.677974 18 C 6.679939 4.355453 4.268884 3.669823 4.344518 19 C 10.412456 8.933040 8.937489 8.922829 9.255364 20 C 7.406613 5.333729 5.287486 4.936682 5.475784 21 C 8.395572 6.366460 6.524364 6.143404 6.765570 22 C 9.282182 7.446364 7.594299 7.342910 7.879929 23 C 9.283224 7.636368 7.628867 7.537183 7.918800 24 C 8.400566 6.804265 6.608372 6.600205 6.859790 25 C 7.416396 5.607150 5.351358 5.237279 5.549113 26 C 3.205053 2.506499 1.523988 2.531164 3.006684 27 C 3.591348 3.568493 2.536906 3.623829 3.675715 28 C 4.220114 4.698522 3.806954 4.769013 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137973 30 C 4.215624 4.367803 3.843124 4.414513 4.680412 31 C 3.560054 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181541 6.618164 7.567672 33 H 1.081516 2.857155 3.536850 4.810822 5.839705 34 H 4.344998 2.644033 1.931057 2.511130 3.073738 35 H 4.878024 2.762763 2.165341 1.093001 2.159957 36 H 8.138812 5.719216 5.868824 4.950113 5.679108 37 H 8.631031 6.513456 6.807140 6.304107 7.042808 38 H 10.121051 8.305995 8.554355 8.274364 8.861066 39 H 8.655406 7.268907 6.957689 7.080553 7.202516 40 H 6.863091 5.126793 4.639503 4.612941 4.771881 41 H 3.903435 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099149 5.430978 6.173195 6.107128 43 H 4.869468 5.044342 4.688180 5.085112 5.397614 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188676 46 H 6.000141 4.197923 2.769659 2.164779 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024380 2.501950 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487209 3.722256 1.400410 26 C 3.861039 6.236398 5.759128 10.320613 6.778024 27 C 4.886954 7.253007 6.586175 10.598143 7.418833 28 C 6.137007 8.538142 7.936203 11.945582 8.800210 29 C 6.574821 8.974270 8.560964 12.969367 9.574444 30 C 5.854363 8.178972 7.946969 12.751160 9.092726 31 C 4.506402 6.813592 6.585581 11.491145 7.752207 32 H 6.800956 8.037791 7.141599 9.013409 7.249265 33 H 5.688444 7.594429 7.199036 11.309724 8.077209 34 H 2.491257 4.247038 3.231131 7.128126 3.831414 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601417 2.936478 37 H 4.818064 2.735069 2.724641 4.588616 2.160761 38 H 6.861922 5.068612 4.649495 2.673397 3.405637 39 H 6.185286 5.879519 4.636442 2.673570 3.405780 40 H 3.776130 4.027190 2.685652 4.597742 2.150615 41 H 4.925265 7.181242 6.338300 9.865986 6.985618 42 H 7.639987 10.041020 9.639102 13.994551 10.647900 43 H 6.488035 8.719363 8.630780 13.625228 9.850589 44 H 3.343491 5.070222 4.941655 9.816840 6.063088 45 H 2.571173 3.922979 3.505250 8.052846 4.428928 46 H 2.756831 4.791376 4.174448 8.554497 5.069067 47 H 2.695190 4.494801 4.396061 9.427237 5.581495 48 H 3.437663 5.711775 5.399368 10.229814 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038546 9.087103 9.049377 7.956423 6.741358 27 C 8.739944 9.658226 9.424164 8.217707 7.125152 28 C 10.121841 11.044145 10.792500 9.567745 8.495612 29 C 10.855152 11.876521 11.753652 10.587243 9.434997 30 C 10.305352 11.424061 11.462457 10.392202 9.154379 31 C 8.942295 10.082116 10.176099 9.154744 7.887667 32 H 8.048632 8.503710 8.213360 7.426257 6.909832 33 H 9.089036 10.063286 10.127731 9.233027 8.166746 34 H 5.156338 6.042670 5.873923 4.757762 3.575228 35 H 6.798052 8.069640 8.394679 7.545853 6.169771 36 H 2.924920 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328007 9.131634 8.763883 7.502340 6.511022 42 H 11.934479 12.946266 12.797313 11.611552 10.479507 43 H 11.012992 12.183750 12.307887 11.286801 10.016973 44 H 7.009454 8.170199 8.489777 7.732980 6.498196 45 H 5.364065 6.455507 6.741316 6.028946 4.846404 46 H 6.425889 7.411574 7.280914 6.125756 4.894325 47 H 6.780935 7.934565 8.076225 7.110915 5.798650 48 H 7.825968 8.926848 8.916368 7.805768 6.523895 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248028 7.018902 7.073673 33 H 3.043393 3.535421 3.903457 3.882108 3.429772 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065671 36 H 7.287437 8.326979 9.605651 10.008369 9.166587 37 H 8.326536 9.166694 10.530591 11.147770 10.474261 38 H 10.060942 10.677064 12.063192 12.864145 12.365069 39 H 8.193306 8.272417 9.574406 10.688365 10.633572 40 H 5.932039 6.200046 7.551010 8.542377 8.354850 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417252 46 H 3.347716 3.694720 4.801080 5.517401 5.290666 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178248 3.939113 4.281687 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961678 4.921663 0.000000 35 H 2.796335 7.125311 4.721914 3.516438 0.000000 36 H 7.805331 8.858818 8.519198 5.287648 5.201735 37 H 9.092702 8.513540 9.254350 5.685289 6.805148 38 H 11.009550 9.271967 10.903650 7.066644 8.938746 39 H 9.468705 7.461855 9.518662 5.038167 8.088734 40 H 7.144381 6.516348 7.579660 2.784578 5.628419 41 H 3.371822 5.125755 4.123369 3.185477 4.516189 42 H 3.388289 7.777639 4.644113 6.937029 6.028222 43 H 2.134511 7.867183 3.943998 6.556891 4.533769 44 H 2.798986 5.164916 2.695695 3.630445 2.580868 45 H 4.098878 4.603508 3.799223 2.525212 3.094382 46 H 4.288904 7.318331 6.175760 2.625875 3.062902 47 H 4.442381 8.544996 6.759644 3.896194 2.514973 48 H 3.112252 7.776649 5.646729 3.726842 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294099 4.960020 4.302056 0.000000 40 H 4.753318 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867456 10.173462 7.452312 5.538383 42 H 11.070578 12.230858 13.938219 11.673701 9.567572 43 H 9.655056 11.096160 13.091513 11.582455 9.261785 44 H 5.956371 7.008714 8.972742 8.261483 6.070564 45 H 4.828835 5.473615 7.276915 6.600873 4.538027 46 H 5.804525 6.861493 8.438846 6.353910 4.009593 47 H 5.388509 6.969288 8.867958 7.527675 5.133043 48 H 6.710693 8.105675 9.918596 8.071363 5.681024 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523205 6.480499 6.127457 4.755514 4.377112 47 H 4.896289 6.911278 6.020664 4.916137 4.848292 48 H 3.518208 5.184326 4.622901 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990736530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3139 786. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3230 384. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000036 -0.000003053 -0.000001257 2 9 -0.000001007 -0.000001321 -0.000000260 3 9 0.000001074 0.000002997 0.000000960 4 8 0.000000484 0.000000903 0.000000214 5 7 -0.000002186 0.000000754 0.000000981 6 7 -0.000002114 0.000001437 0.000001188 7 7 -0.000002886 0.000002147 0.000001811 8 7 0.000000572 -0.000000854 -0.000000578 9 7 0.000001255 0.000001233 0.000000127 10 6 -0.000002663 0.000002380 0.000001706 11 6 -0.000002621 0.000001180 0.000001290 12 6 -0.000001324 -0.000000187 0.000000295 13 6 -0.000000160 -0.000000113 0.000000087 14 6 0.000000626 -0.000001051 -0.000000643 15 6 0.000001840 -0.000000885 -0.000000933 16 6 0.000000607 -0.000001647 -0.000000693 17 6 0.000000172 -0.000002748 -0.000001180 18 6 0.000000452 -0.000001551 -0.000000831 19 6 0.000001175 0.000000726 0.000000025 20 6 0.000000598 -0.000000966 -0.000000616 21 6 0.000000182 -0.000001535 -0.000000678 22 6 0.000000250 -0.000000915 -0.000000500 23 6 0.000000976 0.000000157 -0.000000229 24 6 0.000001373 0.000000761 -0.000000157 25 6 0.000001233 0.000000161 -0.000000282 26 6 0.000000032 0.000000423 0.000000167 27 6 0.000000545 0.000001510 0.000000521 28 6 0.000000557 0.000001959 0.000000565 29 6 0.000000139 0.000001239 0.000000505 30 6 -0.000000415 0.000000132 0.000000217 31 6 -0.000000487 -0.000000209 -0.000000054 32 1 -0.000002873 0.000002988 0.000002106 33 1 -0.000002645 0.000000893 0.000001102 34 1 0.000000471 0.000000573 0.000000096 35 1 0.000000136 -0.000001751 -0.000000783 36 1 -0.000000024 -0.000003403 -0.000001441 37 1 -0.000000318 -0.000002394 -0.000000890 38 1 -0.000000001 -0.000001382 -0.000000565 39 1 0.000001877 0.000001586 0.000000127 40 1 0.000001579 0.000000565 -0.000000201 41 1 0.000000896 0.000002093 0.000000623 42 1 0.000000164 0.000001589 0.000000628 43 1 -0.000000801 -0.000000431 0.000000059 44 1 -0.000001898 -0.000000925 0.000000169 45 1 -0.000001536 -0.000000622 0.000000179 46 1 0.000002349 -0.000000182 -0.000000746 47 1 0.000002368 -0.000001654 -0.000001378 48 1 0.000002015 -0.000000612 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001286 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 0.000000039 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 66 DE= -3.55D-11 DEPred=-3.36D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00204 0.00286 0.00345 0.00703 Eigenvalues --- 0.00796 0.00996 0.01279 0.01446 0.01645 Eigenvalues --- 0.01737 0.01820 0.01912 0.02096 0.02103 Eigenvalues --- 0.02151 0.02160 0.02191 0.02196 0.02205 Eigenvalues --- 0.02207 0.02212 0.02226 0.02234 0.02244 Eigenvalues --- 0.02264 0.02269 0.02284 0.02292 0.02393 Eigenvalues --- 0.02489 0.02629 0.02784 0.03607 0.04402 Eigenvalues --- 0.04756 0.04867 0.05157 0.05412 0.05561 Eigenvalues --- 0.05663 0.05895 0.05989 0.06716 0.07053 Eigenvalues --- 0.07884 0.08474 0.08730 0.09455 0.12735 Eigenvalues --- 0.14418 0.15549 0.15886 0.15970 0.15989 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16020 0.16035 0.16253 0.17481 0.17848 Eigenvalues --- 0.19020 0.19696 0.21542 0.21823 0.22024 Eigenvalues --- 0.22693 0.22938 0.23259 0.23649 0.24081 Eigenvalues --- 0.24650 0.24759 0.24854 0.24934 0.25089 Eigenvalues --- 0.25191 0.25390 0.25903 0.25981 0.26784 Eigenvalues --- 0.28379 0.29389 0.30114 0.30481 0.31147 Eigenvalues --- 0.33287 0.33978 0.34356 0.34528 0.34593 Eigenvalues --- 0.34662 0.34738 0.34971 0.35401 0.35491 Eigenvalues --- 0.35501 0.35525 0.35543 0.35585 0.35653 Eigenvalues --- 0.35815 0.35976 0.36201 0.36285 0.37531 Eigenvalues --- 0.39001 0.39335 0.40195 0.42504 0.42572 Eigenvalues --- 0.43021 0.43860 0.45825 0.46029 0.46554 Eigenvalues --- 0.46841 0.46997 0.47146 0.47426 0.47692 Eigenvalues --- 0.48044 0.49498 0.50319 0.50845 0.52534 Eigenvalues --- 0.53018 0.53590 0.54180 0.56103 0.60029 Eigenvalues --- 0.64984 0.68413 1.30478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.55039273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68518 0.31482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 0.00000 1.85948 A18 1.93260 0.00000 -0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.059014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.946525 6.664029 2 9 0 -2.012785 10.802628 2.890059 3 9 0 2.348989 9.531847 -0.058554 4 8 0 1.107084 8.410646 4.440561 5 7 0 1.134654 11.169488 5.058015 6 7 0 2.181900 10.899882 5.862985 7 7 0 2.704174 12.552641 4.414224 8 7 0 -0.482828 7.355919 6.490469 9 7 0 3.712396 4.226323 12.040520 10 6 0 3.095865 11.753451 5.441922 11 6 0 1.464733 12.150891 4.199207 12 6 0 -0.086665 10.392508 5.137514 13 6 0 -0.045096 9.172607 4.181973 14 6 0 -1.330095 8.307379 4.365561 15 6 0 -1.303028 7.078776 3.446450 16 6 0 -1.462950 7.860295 5.798201 17 6 0 -2.194776 7.255458 8.035240 18 6 0 -0.875930 7.013144 7.769425 19 6 0 2.938012 4.699489 11.321370 20 6 0 0.107562 6.424894 8.696868 21 6 0 -0.142902 6.372986 10.074337 22 6 0 0.779654 5.805078 10.938672 23 6 0 1.975808 5.286770 10.428238 24 6 0 2.242432 5.340836 9.055910 25 6 0 1.310267 5.907829 8.199583 26 6 0 0.060306 9.664761 2.743496 27 6 0 1.174492 9.354235 1.964878 28 6 0 1.264606 9.844098 0.671036 29 6 0 0.284937 10.642495 0.103245 30 6 0 -0.831516 10.958369 0.871051 31 6 0 -0.921439 10.467662 2.162810 32 1 0 4.075736 11.805749 5.894769 33 1 0 0.778474 12.534906 3.456740 34 1 0 0.975851 7.977037 5.303249 35 1 0 -2.195566 8.927418 4.118249 36 1 0 -2.751330 7.050711 8.937704 37 1 0 -1.056961 6.793839 10.479185 38 1 0 0.584533 5.768012 12.004339 39 1 0 3.171485 4.937978 8.668712 40 1 0 1.505929 5.947257 7.134313 41 1 0 1.965223 8.737800 2.372439 42 1 0 0.398073 11.004576 -0.911455 43 1 0 -1.631136 11.579042 0.484328 44 1 0 -0.934603 11.038101 4.903020 45 1 0 -0.171759 10.052262 6.171080 46 1 0 -0.414827 6.478783 3.655076 47 1 0 -2.190652 6.464208 3.610638 48 1 0 -1.282577 7.385417 2.398277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827350 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455135 3.839400 5.507791 2.827228 0.000000 6 N 5.986250 5.142288 6.079807 3.061832 1.348105 7 N 7.641735 5.256931 5.408983 4.439314 2.188829 8 N 2.555538 5.213782 7.459460 2.800426 4.383091 9 N 9.343930 12.639478 13.281380 9.058454 10.178785 10 C 7.259304 5.789159 5.979012 4.016506 2.082005 11 C 6.584671 3.952823 5.076399 3.765049 1.345234 12 C 4.072721 2.988175 5.802781 2.416310 1.449703 13 C 4.022279 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723130 3.831501 5.624930 2.927589 5.027262 16 C 1.734242 4.173360 7.185161 2.958233 4.271555 17 C 1.717015 6.252073 9.557052 5.015820 5.938738 18 C 2.539577 6.281786 8.832962 4.119064 5.354380 19 C 8.188857 11.525870 12.377451 8.029353 9.183822 20 C 3.984578 7.574923 9.556912 4.801916 6.066905 21 C 4.696790 8.644769 10.902449 6.119963 7.057057 22 C 6.071795 9.876912 11.717107 7.008683 7.967750 23 C 6.755483 10.156658 11.319574 6.809226 8.009569 24 C 6.293524 9.271233 10.032417 5.658108 7.154266 25 C 4.977551 7.949388 9.077955 4.520577 6.130688 26 C 5.240610 2.369373 3.620390 2.355542 2.962335 27 C 6.417435 3.621123 2.346331 2.650266 3.586673 28 C 7.575644 4.072362 1.343759 4.035953 4.584663 29 C 7.801410 3.615453 2.349474 4.946654 5.054650 30 C 6.868298 2.344365 3.607595 4.794837 4.630450 31 C 5.548473 1.353561 4.062746 3.678909 3.619709 32 H 8.064169 6.863280 6.602601 4.738602 3.123292 33 H 6.733457 3.333622 4.882844 4.252694 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205792 35 H 2.834128 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155161 10.634939 6.079561 6.864195 37 H 4.417865 8.635903 11.407941 6.615295 7.303325 38 H 6.771311 10.731427 12.759042 8.029154 8.816462 39 H 7.120636 9.729523 9.896732 5.847943 7.484486 40 H 4.918395 7.346405 8.080679 3.672011 5.632101 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833869 4.506055 2.588907 5.989595 6.017003 43 H 7.290957 2.556563 4.508561 5.760934 5.360592 44 H 4.095591 2.295633 6.137426 3.359446 2.079210 45 H 3.531120 3.836342 6.740426 2.706481 2.047882 46 H 4.207356 4.672725 5.545352 2.581723 5.135352 47 H 3.480971 4.401450 6.594067 3.918221 5.940726 48 H 4.619058 3.528794 4.881746 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478190 6.440007 0.000000 9 N 9.221754 11.335981 7.628718 0.000000 10 C 1.319548 1.359518 5.765829 10.028921 0.000000 11 C 2.201706 1.320549 5.659915 11.372641 2.088753 12 C 2.435184 3.602513 3.347881 10.005308 3.474669 13 C 3.281583 4.363147 2.970037 10.017047 4.256038 14 C 4.614917 5.856615 2.477574 10.049215 5.711662 15 C 5.708346 6.852551 3.164742 10.351281 6.721961 16 C 4.746390 6.426385 1.301641 8.885747 6.005530 17 C 6.095557 8.072894 2.308068 7.753232 7.412700 18 C 5.300148 7.400036 1.381214 6.860128 6.607793 19 C 8.295212 10.461134 6.488171 1.157900 9.184291 20 C 5.688522 7.914083 2.466488 5.385958 6.922293 21 C 6.605526 8.850471 3.731731 4.830876 7.803734 22 C 7.327068 9.581326 4.877036 3.508207 8.423908 23 C 7.238165 9.460008 5.082547 2.596101 8.242319 24 C 6.411039 8.588863 4.250774 3.508679 7.410188 25 C 5.580324 7.773380 2.869359 4.832234 6.705545 26 C 3.969621 4.256903 4.434586 11.373171 4.567138 27 C 4.312671 4.309178 5.217370 11.586846 4.640877 28 C 5.377029 4.839423 6.565848 12.915736 5.455318 29 C 6.069540 5.299613 7.224104 13.979030 6.134901 30 C 5.831252 5.253273 6.684092 13.810308 6.078597 31 C 4.848589 4.749849 5.348267 12.569642 5.342711 32 H 2.099577 2.151986 6.398153 9.764731 1.080719 33 H 3.230004 2.150677 6.133213 12.301290 3.149908 34 H 3.211055 4.971278 1.980662 8.182136 4.333011 35 H 5.108515 6.102236 3.321221 10.943796 6.143111 36 H 6.971855 8.971935 3.350852 7.706126 8.278039 37 H 6.975608 9.170261 4.068835 5.637080 8.198642 38 H 8.161122 10.398746 5.836392 3.487355 9.230254 39 H 6.663009 8.735109 4.893382 3.488284 7.541125 40 H 5.157684 7.243326 2.520717 5.648095 6.253317 41 H 4.111624 4.389527 4.986052 10.811004 4.449070 42 H 7.006143 6.006452 8.299227 14.989433 6.942931 43 H 6.628005 5.931854 7.431494 14.702427 6.852204 44 H 3.263929 3.971580 4.035166 10.905908 4.128779 45 H 2.520534 4.196359 2.732955 9.136660 3.755407 46 H 5.582470 6.869950 2.968744 9.613699 6.583304 47 H 6.623253 7.853285 3.464858 10.531715 7.699152 48 H 6.029781 6.830697 4.169713 11.309398 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956818 2.518862 1.506650 2.483361 17 C 7.216122 4.762566 4.810847 3.914174 4.677972 18 C 6.679940 4.355456 4.268884 3.669823 4.344518 19 C 10.412451 8.933040 8.937488 8.922829 9.255366 20 C 7.406612 5.333731 5.287486 4.936682 5.475785 21 C 8.395583 6.366470 6.524369 6.143405 6.765569 22 C 9.282191 7.446372 7.594303 7.342911 7.879928 23 C 9.283220 7.636368 7.628866 7.537183 7.918802 24 C 8.400549 6.804257 6.608366 6.600204 6.859794 25 C 7.416379 5.607141 5.351352 5.237277 5.549117 26 C 3.205051 2.506499 1.523988 2.531164 3.006683 27 C 3.591344 3.568493 2.536906 3.623829 3.675714 28 C 4.220111 4.698522 3.806954 4.769013 4.684301 29 C 4.521513 5.054151 4.348047 5.121370 5.137971 30 C 4.215625 4.367803 3.843124 4.414513 4.680410 31 C 3.560055 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181541 6.618163 7.567672 33 H 1.081516 2.857155 3.536847 4.810821 5.839702 34 H 4.344993 2.644032 1.931056 2.511130 3.073739 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138819 5.719221 5.868826 4.950113 5.679105 37 H 8.631052 6.513474 6.807150 6.304110 7.042805 38 H 10.121066 8.306008 8.554362 8.274366 8.861065 39 H 8.655379 7.268893 6.957679 7.080551 7.202522 40 H 6.863062 5.126775 4.639490 4.612938 4.771888 41 H 3.903430 3.820201 2.739498 3.875166 3.819335 42 H 5.345154 6.099150 5.430978 6.173195 6.107126 43 H 4.869471 5.044342 4.688180 5.085112 5.397612 44 H 2.736872 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000136 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501950 3.721252 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155657 3.758782 2.487210 3.722257 1.400410 26 C 3.861040 6.236400 5.759129 10.320612 6.778024 27 C 4.886954 7.253008 6.586175 10.598141 7.418832 28 C 6.137007 8.538142 7.936203 11.945580 8.800209 29 C 6.574821 8.974271 8.560965 12.969366 9.574444 30 C 5.854364 8.178974 7.946970 12.751160 9.092726 31 C 4.506403 6.813594 6.585582 11.491144 7.752208 32 H 6.800954 8.037792 7.141596 9.013398 7.249260 33 H 5.688445 7.594436 7.199039 11.309720 8.077209 34 H 2.491256 4.247038 3.231131 7.128125 3.831413 35 H 2.120782 4.258904 4.328622 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735066 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185285 5.879521 4.636443 2.673570 3.405780 40 H 3.776129 4.027192 2.685653 4.597742 2.150615 41 H 4.925264 7.181242 6.338299 9.865983 6.985616 42 H 7.639987 10.041021 9.639102 13.994550 10.647899 43 H 6.488036 8.719365 8.630782 13.625228 9.850590 44 H 3.343494 5.070229 4.941660 9.816841 6.063091 45 H 2.571173 3.922984 3.505254 8.052847 4.428931 46 H 2.756832 4.791375 4.174449 8.554500 5.069069 47 H 2.695189 4.494796 4.396059 9.427238 5.581494 48 H 3.437663 5.711772 5.399368 10.229817 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038551 9.087107 9.049376 7.956417 6.741351 27 C 8.739948 9.658229 9.424162 8.217700 7.125145 28 C 10.121845 11.044148 10.792499 9.567738 8.495605 29 C 10.855157 11.876524 11.753651 10.587237 9.434991 30 C 10.305357 11.424065 11.462457 10.392196 9.154373 31 C 8.942301 10.082121 10.176098 9.154739 7.887662 32 H 8.048640 8.503715 8.213350 7.426232 6.909808 33 H 9.089047 10.063295 10.127728 9.233013 8.166732 34 H 5.156342 6.042673 5.873922 4.757756 3.575221 35 H 6.798053 8.069641 8.394679 7.545852 6.169770 36 H 2.924917 4.245388 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131636 8.763881 7.502332 6.511014 42 H 11.934484 12.946270 12.797312 11.611545 10.479501 43 H 11.012998 12.183754 12.307886 11.286795 10.016968 44 H 7.009466 8.170208 8.489778 7.732973 6.498189 45 H 5.364077 6.455517 6.741317 6.028938 4.846396 46 H 6.425889 7.411575 7.280917 6.125762 4.894331 47 H 6.780930 7.934561 8.076226 7.110920 5.798655 48 H 7.825968 8.926848 8.916370 7.805772 6.523899 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465453 6.248033 7.018908 7.073678 33 H 3.043389 3.535413 3.903450 3.882103 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021998 4.969544 5.021418 4.065672 36 H 7.287438 8.326980 9.605652 10.008371 9.166589 37 H 8.326545 9.166702 10.530600 11.147779 10.474272 38 H 10.060948 10.677070 12.063198 12.864151 12.365076 39 H 8.193296 8.272406 9.574394 10.688354 10.633562 40 H 5.932026 6.200033 7.550997 8.542365 8.354839 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694716 4.801076 5.517397 5.290662 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178249 3.939113 4.281685 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961675 4.921658 0.000000 35 H 2.796335 7.125310 4.721915 3.516438 0.000000 36 H 7.805334 8.858819 8.519206 5.287648 5.201735 37 H 9.092713 8.513560 9.254372 5.685297 6.805151 38 H 11.009558 9.271981 10.903666 7.066650 8.938748 39 H 9.468696 7.461817 9.518638 5.038158 8.088732 40 H 7.144370 6.516311 7.579635 2.784562 5.628416 41 H 3.371822 5.125757 4.123360 3.185477 4.516189 42 H 3.388289 7.777646 4.644108 6.937029 6.028223 43 H 2.134511 7.867189 3.943999 6.556891 4.533770 44 H 2.798986 5.164916 2.695698 3.630445 2.580867 45 H 4.098878 4.603508 3.799224 2.525213 3.094379 46 H 4.288901 7.318330 6.175753 2.625877 3.062902 47 H 4.442381 8.544995 6.759642 3.896194 2.514974 48 H 3.112250 7.776652 5.646726 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867463 10.173468 7.452300 5.538368 42 H 11.070579 12.230867 13.938225 11.673690 9.567561 43 H 9.655059 11.096171 13.091521 11.582445 9.261775 44 H 5.956379 7.008734 8.972756 8.261471 6.070549 45 H 4.828841 5.473634 7.276929 6.600860 4.538009 46 H 5.804524 6.861491 8.438846 6.353918 4.009603 47 H 5.388504 6.969279 8.867952 7.527683 5.133053 48 H 6.710690 8.105673 9.918595 8.071368 5.681031 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480495 6.127453 4.755514 4.377112 47 H 4.896289 6.911278 6.020664 4.916137 4.848291 48 H 3.518211 5.184325 4.622897 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991187593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3054 1698. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2414 2072. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000032 -0.000003035 -0.000001294 2 9 -0.000000991 -0.000001324 -0.000000270 3 9 0.000001100 0.000003000 0.000000938 4 8 0.000000461 0.000000883 0.000000242 5 7 -0.000002060 0.000000789 0.000000915 6 7 -0.000002087 0.000001395 0.000001178 7 7 -0.000002983 0.000002253 0.000001829 8 7 0.000000601 -0.000000898 -0.000000564 9 7 0.000001297 0.000001210 0.000000174 10 6 -0.000002663 0.000002292 0.000001741 11 6 -0.000002609 0.000001228 0.000001283 12 6 -0.000001438 -0.000000266 0.000000296 13 6 -0.000000118 -0.000000025 0.000000017 14 6 0.000000574 -0.000001090 -0.000000637 15 6 0.000001886 -0.000000879 -0.000000919 16 6 0.000000472 -0.000001611 -0.000000783 17 6 0.000000164 -0.000002733 -0.000001194 18 6 0.000000436 -0.000001553 -0.000000781 19 6 0.000000978 0.000000836 -0.000000167 20 6 0.000000609 -0.000000965 -0.000000597 21 6 0.000000189 -0.000001492 -0.000000661 22 6 0.000000460 -0.000000970 -0.000000515 23 6 0.000001003 0.000000135 -0.000000154 24 6 0.000001364 0.000000680 -0.000000006 25 6 0.000001231 0.000000111 -0.000000286 26 6 0.000000009 0.000000427 0.000000169 27 6 0.000000525 0.000001534 0.000000502 28 6 0.000000554 0.000001933 0.000000650 29 6 0.000000127 0.000001252 0.000000488 30 6 -0.000000422 0.000000142 0.000000190 31 6 -0.000000468 -0.000000250 0.000000017 32 1 -0.000002870 0.000002996 0.000002095 33 1 -0.000002631 0.000000867 0.000001137 34 1 0.000000512 0.000000564 0.000000096 35 1 0.000000133 -0.000001772 -0.000000779 36 1 0.000000003 -0.000003400 -0.000001428 37 1 -0.000000310 -0.000002334 -0.000000898 38 1 0.000000011 -0.000001332 -0.000000591 39 1 0.000001827 0.000001561 0.000000116 40 1 0.000001543 0.000000539 -0.000000224 41 1 0.000000897 0.000002097 0.000000616 42 1 0.000000163 0.000001593 0.000000622 43 1 -0.000000800 -0.000000429 0.000000051 44 1 -0.000001894 -0.000000926 0.000000167 45 1 -0.000001518 -0.000000593 0.000000188 46 1 0.000002331 -0.000000186 -0.000000752 47 1 0.000002356 -0.000001652 -0.000001378 48 1 0.000002012 -0.000000605 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001283 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 0.000000049 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 67 DE= 3.23D-11 DEPred=-7.06D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00262 0.00336 0.00403 0.00684 Eigenvalues --- 0.00761 0.01001 0.01289 0.01385 0.01646 Eigenvalues --- 0.01735 0.01816 0.01911 0.02096 0.02102 Eigenvalues --- 0.02151 0.02160 0.02191 0.02197 0.02203 Eigenvalues --- 0.02206 0.02212 0.02225 0.02234 0.02244 Eigenvalues --- 0.02263 0.02269 0.02277 0.02292 0.02393 Eigenvalues --- 0.02489 0.02637 0.02786 0.03578 0.04413 Eigenvalues --- 0.04744 0.04918 0.05119 0.05434 0.05553 Eigenvalues --- 0.05663 0.05816 0.05978 0.06719 0.07031 Eigenvalues --- 0.07872 0.08486 0.08725 0.09449 0.12763 Eigenvalues --- 0.14369 0.15575 0.15835 0.15968 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16022 0.16040 0.16229 0.17461 0.17823 Eigenvalues --- 0.19048 0.19615 0.21621 0.21967 0.22049 Eigenvalues --- 0.22847 0.22934 0.23278 0.23619 0.24106 Eigenvalues --- 0.24639 0.24785 0.24850 0.24948 0.25103 Eigenvalues --- 0.25169 0.25342 0.25892 0.26011 0.27174 Eigenvalues --- 0.28227 0.29390 0.30124 0.30449 0.31140 Eigenvalues --- 0.33282 0.33901 0.34285 0.34533 0.34576 Eigenvalues --- 0.34661 0.34735 0.34947 0.35395 0.35491 Eigenvalues --- 0.35494 0.35521 0.35544 0.35587 0.35645 Eigenvalues --- 0.35809 0.35978 0.36178 0.36300 0.37398 Eigenvalues --- 0.39146 0.39286 0.40152 0.42464 0.42574 Eigenvalues --- 0.43095 0.43872 0.45825 0.46043 0.46514 Eigenvalues --- 0.46867 0.46999 0.47080 0.47420 0.47667 Eigenvalues --- 0.48044 0.49440 0.50255 0.50616 0.52510 Eigenvalues --- 0.53143 0.53598 0.54162 0.56171 0.60060 Eigenvalues --- 0.64935 0.68364 1.30484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.00130777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37672648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.567560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.946518 6.664019 2 9 0 -2.012785 10.802623 2.890066 3 9 0 2.348995 9.531873 -0.058552 4 8 0 1.107088 8.410640 4.440556 5 7 0 1.134648 11.169483 5.058019 6 7 0 2.181903 10.899872 5.862974 7 7 0 2.704148 12.552664 4.414240 8 7 0 -0.482825 7.355905 6.490461 9 7 0 3.712390 4.226330 12.040529 10 6 0 3.095856 11.753457 5.441919 11 6 0 1.464709 12.150906 4.199227 12 6 0 -0.086666 10.392495 5.137518 13 6 0 -0.045093 9.172599 4.181970 14 6 0 -1.330089 8.307366 4.365552 15 6 0 -1.303013 7.078764 3.446439 16 6 0 -1.462947 7.860281 5.798192 17 6 0 -2.194774 7.255456 8.035233 18 6 0 -0.875928 7.013138 7.769419 19 6 0 2.938007 4.699494 11.321376 20 6 0 0.107562 6.424891 8.696866 21 6 0 -0.142876 6.373045 10.074341 22 6 0 0.779678 5.805139 10.938680 23 6 0 1.975804 5.286771 10.428241 24 6 0 2.242402 5.340775 9.055906 25 6 0 1.310239 5.907767 8.199575 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174497 9.354245 1.964878 28 6 0 1.264611 9.844115 0.671039 29 6 0 0.284939 10.642513 0.103252 30 6 0 -0.831515 10.958378 0.871059 31 6 0 -0.921438 10.467664 2.162815 32 1 0 4.075731 11.805756 5.894758 33 1 0 0.778439 12.534928 3.456773 34 1 0 0.975858 7.977029 5.303243 35 1 0 -2.195562 8.927400 4.118237 36 1 0 -2.751326 7.050711 8.937698 37 1 0 -1.056913 6.793947 10.479191 38 1 0 0.584579 5.768122 12.004353 39 1 0 3.171434 4.937870 8.668705 40 1 0 1.505880 5.947147 7.134300 41 1 0 1.965229 8.737809 2.372436 42 1 0 0.398075 11.004600 -0.911446 43 1 0 -1.631137 11.579051 0.484339 44 1 0 -0.934609 11.038085 4.903029 45 1 0 -0.171756 10.052244 6.171083 46 1 0 -0.414814 6.478771 3.655072 47 1 0 -2.190638 6.464196 3.610619 48 1 0 -1.282553 7.385407 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827337 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455125 3.839393 5.507786 2.827231 0.000000 6 N 5.986248 5.142281 6.079787 3.061826 1.348105 7 N 7.641724 5.256920 5.408991 4.439330 2.188829 8 N 2.555538 5.213779 7.459465 2.800429 4.383091 9 N 9.343929 12.639471 13.281392 9.058457 10.178781 10 C 7.259299 5.789150 5.978998 4.016510 2.082005 11 C 6.584656 3.952814 5.076414 3.765066 1.345234 12 C 4.072709 2.988173 5.802780 2.416310 1.449703 13 C 4.022274 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440517 3.840073 15 C 3.723137 3.831508 5.624933 2.927584 5.027262 16 C 1.734242 4.173356 7.185163 2.958234 4.271554 17 C 1.717015 6.252061 9.557053 5.015820 5.938726 18 C 2.539576 6.281777 8.832965 4.119065 5.354373 19 C 8.188856 11.525863 12.377462 8.029356 9.183818 20 C 3.984578 7.574915 9.556919 4.801919 6.066900 21 C 4.696791 8.644740 10.902437 6.119946 7.057009 22 C 6.071796 9.876886 11.717099 7.008669 7.967708 23 C 6.755481 10.156650 11.319584 6.809229 8.009565 24 C 6.293521 9.271245 10.032447 5.658133 7.154304 25 C 4.977548 7.949403 9.077986 4.520606 6.130732 26 C 5.240605 2.369372 3.620390 2.355542 2.962330 27 C 6.417432 3.621123 2.346331 2.650267 3.586669 28 C 7.575641 4.072362 1.343759 4.035953 4.584657 29 C 7.801404 3.615453 2.349474 4.946654 5.054643 30 C 6.868290 2.344365 3.607595 4.794837 4.630442 31 C 5.548464 1.353561 4.062747 3.678908 3.619702 32 H 8.064169 6.863271 6.602580 4.738603 3.123291 33 H 6.733435 3.333612 4.882877 4.252715 2.134317 34 H 4.167511 4.768584 5.749077 0.974407 3.205794 35 H 2.834126 2.249061 6.201931 3.358337 4.123157 36 H 2.452945 7.155148 10.634940 6.079561 6.864182 37 H 4.417867 8.635855 11.407912 6.615263 7.303243 38 H 6.771314 10.731390 12.759022 8.029131 8.816396 39 H 7.120632 9.729549 9.896781 5.847983 7.484554 40 H 4.918389 7.346440 8.080731 3.672069 5.632189 41 H 6.582734 4.511761 2.586023 2.262866 3.716888 42 H 8.833863 4.506055 2.588908 5.989595 6.016996 43 H 7.290947 2.556564 4.508560 5.760934 5.360584 44 H 4.095571 2.295633 6.137428 3.359446 2.079209 45 H 3.531111 3.836343 6.740424 2.706479 2.047883 46 H 4.207360 4.672734 5.545365 2.581722 5.135355 47 H 3.480985 4.401452 6.594067 3.918219 5.940726 48 H 4.619066 3.528805 4.881743 3.306422 5.218847 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478194 6.440015 0.000000 9 N 9.221753 11.335989 7.628717 0.000000 10 C 1.319548 1.359518 5.765836 10.028928 0.000000 11 C 2.201706 1.320549 5.659919 11.372642 2.088753 12 C 2.435185 3.602514 3.347877 10.005298 3.474669 13 C 3.281578 4.363154 2.970036 10.017045 4.256038 14 C 4.614916 5.856620 2.477574 10.049215 5.711664 15 C 5.708340 6.852559 3.164741 10.351281 6.721960 16 C 4.746392 6.426388 1.301641 8.885746 6.005534 17 C 6.095554 8.072883 2.308068 7.753231 7.412696 18 C 5.300147 7.400035 1.381214 6.860127 6.607795 19 C 8.295212 10.461142 6.488170 1.157900 9.184298 20 C 5.688523 7.914085 2.466488 5.385958 6.922297 21 C 6.605480 8.850422 3.731725 4.830875 7.803689 22 C 7.327027 9.581283 4.877032 3.508206 8.423868 23 C 7.238165 9.460015 5.082547 2.596101 8.242327 24 C 6.411087 8.588924 4.250779 3.508679 7.410248 25 C 5.580378 7.773442 2.869365 4.832234 6.705609 26 C 3.969609 4.256906 4.434586 11.373172 4.567130 27 C 4.312654 4.309187 5.217373 11.586852 4.640868 28 C 5.377010 4.839427 6.565851 12.915743 5.455304 29 C 6.069523 5.299610 7.224105 13.979034 6.134885 30 C 5.831238 5.253266 6.684091 13.810308 6.078582 31 C 4.848578 4.749844 5.348265 12.569639 5.342700 32 H 2.099577 2.151986 6.398162 9.764744 1.080719 33 H 3.230003 2.150677 6.133215 12.301290 3.149908 34 H 3.211052 4.971292 1.980667 8.182137 4.333016 35 H 5.108518 6.102239 3.321221 10.943795 6.143113 36 H 6.971852 8.971921 3.350852 7.706122 8.278034 37 H 6.975529 9.170170 4.068825 5.637081 8.198557 38 H 8.161056 10.398672 5.836386 3.487354 9.230183 39 H 6.663090 8.735211 4.893388 3.488283 7.541226 40 H 5.157787 7.243440 2.520729 5.648095 6.253432 41 H 4.111608 4.389542 4.986057 10.811014 4.449065 42 H 7.006125 6.006447 8.299228 14.989439 6.942914 43 H 6.627992 5.931842 7.431493 14.702426 6.852188 44 H 3.263930 3.971576 4.035158 10.905893 4.128778 45 H 2.520538 4.196358 2.732949 9.136644 3.755409 46 H 5.582464 6.869966 2.968740 9.613698 6.583308 47 H 6.623250 7.853291 3.464861 10.531722 7.699154 48 H 6.029768 6.830700 4.169710 11.309395 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339179 1.550144 0.000000 14 C 4.755141 2.547508 1.559983 0.000000 15 C 5.826972 3.914085 2.550983 1.534589 0.000000 16 C 5.434825 2.956814 2.518861 1.506650 2.483362 17 C 7.216107 4.762551 4.810842 3.914174 4.677979 18 C 6.679934 4.355444 4.268881 3.669822 4.344520 19 C 10.412452 8.933030 8.937487 8.922829 9.255366 20 C 7.406609 5.333720 5.287484 4.936682 5.475787 21 C 8.395533 6.366425 6.524346 6.143398 6.765577 22 C 9.282147 7.446332 7.594284 7.342906 7.879936 23 C 9.283220 7.636357 7.628865 7.537182 7.918802 24 C 8.400597 6.804278 6.608385 6.600210 6.859787 25 C 7.416430 5.607168 5.351374 5.237284 5.549110 26 C 3.205059 2.506498 1.523988 2.531164 3.006686 27 C 3.591358 3.568492 2.536906 3.623829 3.675717 28 C 4.220122 4.698521 3.806953 4.769013 4.684304 29 C 4.521518 5.054150 4.348047 5.121370 5.137977 30 C 4.215623 4.367802 3.843124 4.414513 4.680417 31 C 3.560053 3.090526 2.553852 3.112223 3.643890 32 H 3.132314 4.460524 5.181539 6.618165 7.567669 33 H 1.081516 2.857154 3.536859 4.810827 5.839715 34 H 4.345006 2.644031 1.931057 2.511131 3.073736 35 H 4.878026 2.762766 2.165341 1.093001 2.159957 36 H 8.138800 5.719205 5.868821 4.950113 5.679113 37 H 8.630963 6.513401 6.807110 6.304097 7.042817 38 H 10.120995 8.305951 8.554333 8.274357 8.861076 39 H 8.655462 7.268936 6.957712 7.080560 7.202510 40 H 6.863161 5.126838 4.639537 4.612951 4.771871 41 H 3.903449 3.820201 2.739498 3.875166 3.819335 42 H 5.345157 6.099148 5.430978 6.173195 6.107132 43 H 4.869464 5.044341 4.688180 5.085113 5.397619 44 H 2.736866 1.091228 2.188882 2.811071 4.234809 45 H 3.312192 1.091452 2.178620 2.765191 4.188676 46 H 6.000152 4.197924 2.769662 2.164779 1.091978 47 H 6.785772 4.710590 3.502179 2.169734 1.092029 48 H 5.787995 4.239837 2.811931 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715921 3.024383 2.501950 3.721251 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758775 2.487209 3.722256 1.400410 26 C 3.861039 6.236395 5.759126 10.320613 6.778023 27 C 4.886955 7.253007 6.586176 10.598147 7.418835 28 C 6.137008 8.538141 7.936204 11.945587 8.800213 29 C 6.574820 8.974267 8.560963 12.969370 9.574445 30 C 5.854362 8.178967 7.946965 12.751159 9.092724 31 C 4.506400 6.813586 6.585577 11.491142 7.752204 32 H 6.800960 8.037793 7.141602 9.013411 7.249268 33 H 5.688442 7.594414 7.199028 11.309719 8.077202 34 H 2.491260 4.247040 3.231134 7.128127 3.831416 35 H 2.120782 4.258903 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209843 6.601413 2.936476 37 H 4.818058 2.735077 2.724640 4.588616 2.160761 38 H 6.861918 5.068616 4.649496 2.673397 3.405637 39 H 6.185290 5.879514 4.636442 2.673570 3.405780 40 H 3.776135 4.027181 2.685651 4.597742 2.150614 41 H 4.925266 7.181244 6.338303 9.865993 6.985623 42 H 7.639986 10.041017 9.639101 13.994555 10.647901 43 H 6.488033 8.719356 8.630776 13.625225 9.850586 44 H 3.343486 5.070207 4.941643 9.816826 6.063075 45 H 2.571172 3.922969 3.505239 8.052831 4.428915 46 H 2.756831 4.791378 4.174448 8.554499 5.069069 47 H 2.695193 4.494810 4.396068 9.427245 5.581503 48 H 3.437664 5.711778 5.399369 10.229815 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038530 9.087090 9.049376 7.956438 6.741375 27 C 8.739932 9.658216 9.424168 8.217727 7.125173 28 C 10.121829 11.044135 10.792505 9.567765 8.495633 29 C 10.855137 11.876508 11.753654 10.587261 9.435015 30 C 10.305334 11.424045 11.462456 10.392216 9.154395 31 C 8.942276 10.082099 10.176096 9.154757 7.887682 32 H 8.048597 8.503677 8.213363 7.426301 6.909878 33 H 9.088995 10.063249 10.127725 9.233055 8.166777 34 H 5.156327 6.042660 5.873924 4.757778 3.575248 35 H 6.798045 8.069634 8.394678 7.545858 6.169777 36 H 2.924927 4.245394 5.261080 5.279695 4.283393 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327998 9.131627 8.763890 7.502362 6.511045 42 H 11.934465 12.946254 12.797316 11.611570 10.479526 43 H 11.012973 12.183732 12.307884 11.286813 10.016987 44 H 7.009416 8.170164 8.489763 7.732989 6.498210 45 H 5.364025 6.455471 6.741301 6.028956 4.846420 46 H 6.425896 7.411581 7.280915 6.125751 4.894319 47 H 6.780954 7.934583 8.076233 7.110912 5.798644 48 H 7.825972 8.926852 8.916369 7.805765 6.523892 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535153 5.465439 6.248013 7.018887 7.073660 33 H 3.043407 3.535442 3.903479 3.882123 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021995 4.969541 5.021415 4.065669 36 H 7.287433 8.326979 9.605650 10.008366 9.166581 37 H 8.326507 9.166669 10.530566 11.147741 10.474230 38 H 10.060920 10.677047 12.063173 12.864123 12.365044 39 H 8.193332 8.272449 9.574438 10.688395 10.633598 40 H 5.932073 6.200085 7.551047 8.542412 8.354881 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457215 4.471214 5.688316 6.113555 5.417251 46 H 3.347723 3.694728 4.801090 5.517411 5.290676 47 H 4.007778 4.731277 5.657184 5.990696 5.435999 48 H 2.667943 3.178245 3.939112 4.281690 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961679 4.921673 0.000000 35 H 2.796333 7.125313 4.721914 3.516440 0.000000 36 H 7.805325 8.858818 8.519180 5.287650 5.201734 37 H 9.092670 8.513477 9.254281 5.685269 6.805136 38 H 11.009525 9.271910 10.903594 7.066629 8.938738 39 H 9.468729 7.461930 9.518715 5.038192 8.088742 40 H 7.144411 6.516434 7.579725 2.784621 5.628429 41 H 3.371822 5.125746 4.123392 3.185477 4.516188 42 H 3.388289 7.777623 4.644127 6.937029 6.028219 43 H 2.134511 7.867171 3.943998 6.556891 4.533768 44 H 2.798987 5.164916 2.695687 3.630444 2.580871 45 H 4.098878 4.603510 3.799219 2.525209 3.094388 46 H 4.288912 7.318330 6.175776 2.625873 3.062902 47 H 4.442383 8.544996 6.759651 3.896196 2.514971 48 H 3.112258 7.776641 5.646741 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305030 0.000000 38 H 4.709317 2.464332 0.000000 39 H 6.294088 4.960020 4.302056 0.000000 40 H 4.753304 4.298054 4.959663 2.479336 0.000000 41 H 8.258018 8.867435 10.173448 7.452346 5.538425 42 H 11.070574 12.230830 13.938197 11.673732 9.567607 43 H 9.655049 11.096126 13.091486 11.582479 9.261814 44 H 5.956355 7.008655 8.972694 8.261509 6.070602 45 H 4.828825 5.473554 7.276866 6.600898 4.538069 46 H 5.804528 6.861503 8.438856 6.353901 4.009578 47 H 5.388520 6.969315 8.867982 7.527664 5.133022 48 H 6.710698 8.105680 9.918602 8.071358 5.681017 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552379 7.168954 6.066299 1.778141 0.000000 46 H 3.523211 6.480510 6.127467 4.755516 4.377110 47 H 4.896289 6.911279 6.020666 4.916137 4.848294 48 H 3.518202 5.184329 4.622909 4.442629 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722535 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992080635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000042 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3311. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2289 268. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 0.000000017 -0.000003058 -0.000001223 2 9 -0.000001052 -0.000001301 -0.000000251 3 9 0.000001047 0.000003006 0.000000968 4 8 0.000000563 0.000000888 0.000000243 5 7 -0.000002468 0.000000893 0.000001012 6 7 -0.000001942 0.000001370 0.000001290 7 7 -0.000002939 0.000001995 0.000001732 8 7 0.000000516 -0.000000866 -0.000000696 9 7 0.000001228 0.000001217 0.000000099 10 6 -0.000002648 0.000002514 0.000001739 11 6 -0.000002645 0.000001112 0.000001223 12 6 -0.000001155 -0.000000192 0.000000226 13 6 -0.000000281 -0.000000208 0.000000182 14 6 0.000000809 -0.000000896 -0.000000610 15 6 0.000001684 -0.000000913 -0.000000934 16 6 0.000000569 -0.000001706 -0.000000672 17 6 0.000000153 -0.000002709 -0.000001094 18 6 0.000000427 -0.000001561 -0.000000773 19 6 0.000001149 0.000000781 -0.000000005 20 6 0.000000562 -0.000000931 -0.000000673 21 6 0.000000188 -0.000001552 -0.000000582 22 6 0.000000146 -0.000000884 -0.000000553 23 6 0.000001112 0.000000057 -0.000000120 24 6 0.000001271 0.000000841 -0.000000220 25 6 0.000001367 0.000000118 -0.000000316 26 6 0.000000135 0.000000409 0.000000037 27 6 0.000000514 0.000001467 0.000000631 28 6 0.000000534 0.000001991 0.000000485 29 6 0.000000207 0.000001239 0.000000457 30 6 -0.000000433 0.000000110 0.000000305 31 6 -0.000000473 -0.000000204 -0.000000168 32 1 -0.000002868 0.000002980 0.000002130 33 1 -0.000002578 0.000000949 0.000001126 34 1 0.000000457 0.000000594 0.000000057 35 1 0.000000148 -0.000001735 -0.000000777 36 1 -0.000000044 -0.000003408 -0.000001443 37 1 -0.000000330 -0.000002410 -0.000000870 38 1 -0.000000032 -0.000001390 -0.000000554 39 1 0.000001912 0.000001584 0.000000102 40 1 0.000001611 0.000000571 -0.000000205 41 1 0.000000870 0.000002121 0.000000636 42 1 0.000000169 0.000001583 0.000000634 43 1 -0.000000836 -0.000000428 0.000000069 44 1 -0.000001918 -0.000000942 0.000000184 45 1 -0.000001561 -0.000000634 0.000000180 46 1 0.000002394 -0.000000168 -0.000000739 47 1 0.000002410 -0.000001649 -0.000001385 48 1 0.000002032 -0.000000649 -0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000066 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 68 DE= 2.27D-12 DEPred=-2.57D-11 R=-8.86D-02 Trust test=-8.86D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00225 0.00287 0.00344 0.00701 Eigenvalues --- 0.00789 0.00992 0.01274 0.01438 0.01643 Eigenvalues --- 0.01730 0.01817 0.01910 0.02094 0.02102 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02202 Eigenvalues --- 0.02208 0.02213 0.02225 0.02234 0.02244 Eigenvalues --- 0.02265 0.02269 0.02285 0.02291 0.02394 Eigenvalues --- 0.02489 0.02633 0.02782 0.03606 0.04407 Eigenvalues --- 0.04775 0.04886 0.05159 0.05417 0.05560 Eigenvalues --- 0.05663 0.05896 0.05985 0.06724 0.07047 Eigenvalues --- 0.07881 0.08470 0.08749 0.09466 0.12762 Eigenvalues --- 0.14364 0.15560 0.15908 0.15969 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16023 0.16036 0.16244 0.17455 0.17838 Eigenvalues --- 0.19013 0.19794 0.21655 0.21838 0.22035 Eigenvalues --- 0.22700 0.22939 0.23266 0.23643 0.24066 Eigenvalues --- 0.24646 0.24768 0.24877 0.24935 0.25091 Eigenvalues --- 0.25201 0.25405 0.25918 0.26056 0.26931 Eigenvalues --- 0.28305 0.29388 0.30090 0.30432 0.31125 Eigenvalues --- 0.33282 0.33946 0.34352 0.34525 0.34589 Eigenvalues --- 0.34661 0.34740 0.34956 0.35398 0.35491 Eigenvalues --- 0.35499 0.35525 0.35544 0.35588 0.35649 Eigenvalues --- 0.35810 0.35977 0.36185 0.36293 0.37614 Eigenvalues --- 0.39132 0.39324 0.40167 0.42492 0.42574 Eigenvalues --- 0.43040 0.43874 0.45824 0.46036 0.46532 Eigenvalues --- 0.46715 0.46993 0.47116 0.47412 0.47700 Eigenvalues --- 0.48044 0.49431 0.50315 0.50841 0.52549 Eigenvalues --- 0.53063 0.53592 0.54160 0.56150 0.60067 Eigenvalues --- 0.65009 0.68435 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.06463592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47202 0.52798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45975 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0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 0.00000 0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 -0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.606330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.946507 6.664019 2 9 0 -2.012783 10.802630 2.890065 3 9 0 2.348990 9.531860 -0.058553 4 8 0 1.107084 8.410640 4.440557 5 7 0 1.134653 11.169482 5.058020 6 7 0 2.181905 10.899869 5.862980 7 7 0 2.704167 12.552644 4.414233 8 7 0 -0.482827 7.355913 6.490465 9 7 0 3.712398 4.226343 12.040528 10 6 0 3.095865 11.753444 5.441920 11 6 0 1.464725 12.150895 4.199220 12 6 0 -0.086664 10.392500 5.137518 13 6 0 -0.045095 9.172602 4.181972 14 6 0 -1.330094 8.307374 4.365556 15 6 0 -1.303027 7.078773 3.446441 16 6 0 -1.462950 7.860286 5.798195 17 6 0 -2.194779 7.255443 8.035232 18 6 0 -0.875931 7.013137 7.769420 19 6 0 2.938013 4.699504 11.321375 20 6 0 0.107562 6.424892 8.696866 21 6 0 -0.142890 6.373016 10.074338 22 6 0 0.779666 5.805114 10.938676 23 6 0 1.975809 5.286779 10.428241 24 6 0 2.242420 5.340813 9.055909 25 6 0 1.310255 5.907801 8.199579 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174493 9.354239 1.964878 28 6 0 1.264608 9.844107 0.671038 29 6 0 0.284939 10.642508 0.103250 30 6 0 -0.831514 10.958378 0.871057 31 6 0 -0.921438 10.467666 2.162815 32 1 0 4.075740 11.805740 5.894762 33 1 0 0.778461 12.534916 3.456761 34 1 0 0.975854 7.977031 5.303245 35 1 0 -2.195565 8.927413 4.118246 36 1 0 -2.751333 7.050691 8.937694 37 1 0 -1.056940 6.793892 10.479186 38 1 0 0.584556 5.768073 12.004346 39 1 0 3.171464 4.937934 8.668711 40 1 0 1.505907 5.947205 7.134307 41 1 0 1.965224 8.737802 2.372437 42 1 0 0.398075 11.004593 -0.911449 43 1 0 -1.631134 11.579053 0.484337 44 1 0 -0.934604 11.038092 4.903028 45 1 0 -0.171756 10.052250 6.171082 46 1 0 -0.414826 6.478779 3.655067 47 1 0 -2.190651 6.464205 3.610627 48 1 0 -1.282574 7.385417 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827350 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661091 4.226016 4.800152 0.000000 5 N 5.455140 3.839396 5.507789 2.827230 0.000000 6 N 5.986259 5.142284 6.079796 3.061828 1.348105 7 N 7.641739 5.256925 5.408984 4.439320 2.188829 8 N 2.555538 5.213780 7.459462 2.800426 4.383087 9 N 9.343929 12.639471 13.281384 9.058452 10.178771 10 C 7.259311 5.789154 5.979003 4.016506 2.082005 11 C 6.584674 3.952818 5.076406 3.765057 1.345234 12 C 4.072725 2.988174 5.802781 2.416310 1.449703 13 C 4.022280 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840072 15 C 3.723128 3.831503 5.624931 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271555 17 C 1.717015 6.252071 9.557053 5.015822 5.938738 18 C 2.539577 6.281783 8.832963 4.119064 5.354376 19 C 8.188856 11.525863 12.377455 8.029352 9.183809 20 C 3.984578 7.574918 9.556914 4.801917 6.066898 21 C 4.696791 8.644753 10.902442 6.119953 7.057028 22 C 6.071796 9.876896 11.717102 7.008675 7.967721 23 C 6.755482 10.156651 11.319577 6.809225 8.009558 24 C 6.293522 9.271237 10.032430 5.658118 7.154275 25 C 4.977549 7.949394 9.077969 4.520589 6.130703 26 C 5.240611 2.369373 3.620390 2.355542 2.962333 27 C 6.417436 3.621123 2.346331 2.650266 3.586672 28 C 7.575645 4.072362 1.343759 4.035953 4.584661 29 C 7.801410 3.615453 2.349474 4.946654 5.054647 30 C 6.868298 2.344365 3.607594 4.794837 4.630446 31 C 5.548473 1.353561 4.062746 3.678909 3.619706 32 H 8.064179 6.863275 6.602587 4.738600 3.123291 33 H 6.733456 3.333617 4.882863 4.252706 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205791 35 H 2.834128 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155160 10.634941 6.079563 6.864197 37 H 4.417866 8.635877 11.407926 6.615279 7.303281 38 H 6.771312 10.731405 12.759031 8.029141 8.816421 39 H 7.120634 9.729534 9.896755 5.847960 7.484509 40 H 4.918392 7.346422 8.080704 3.672038 5.632138 41 H 6.582735 4.511761 2.586023 2.262866 3.716890 42 H 8.833869 4.506055 2.588907 5.989595 6.017000 43 H 7.290957 2.556563 4.508561 5.760934 5.360588 44 H 4.095592 2.295633 6.137427 3.359446 2.079209 45 H 3.531126 3.836343 6.740425 2.706480 2.047883 46 H 4.207353 4.672727 5.545355 2.581723 5.135353 47 H 3.480967 4.401451 6.594068 3.918220 5.940726 48 H 4.619056 3.528797 4.881747 3.306431 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478187 6.440006 0.000000 9 N 9.221739 11.335969 7.628717 0.000000 10 C 1.319548 1.359518 5.765827 10.028908 0.000000 11 C 2.201706 1.320549 5.659913 11.372628 2.088753 12 C 2.435184 3.602513 3.347875 10.005294 3.474669 13 C 3.281580 4.363149 2.970035 10.017042 4.256037 14 C 4.614916 5.856616 2.477574 10.049215 5.711662 15 C 5.708343 6.852553 3.164745 10.351288 6.721960 16 C 4.746392 6.426387 1.301641 8.885746 6.005532 17 C 6.095562 8.072895 2.308068 7.753231 7.412705 18 C 5.300147 7.400035 1.381214 6.860127 6.607794 19 C 8.295198 10.461124 6.488170 1.157900 9.184279 20 C 5.688517 7.914079 2.466488 5.385958 6.922290 21 C 6.605498 8.850442 3.731727 4.830875 7.803706 22 C 7.327039 9.581296 4.877033 3.508206 8.423879 23 C 7.238153 9.459999 5.082547 2.596100 8.242310 24 C 6.411050 8.588881 4.250777 3.508679 7.410204 25 C 5.580342 7.773402 2.869363 4.832234 6.705567 26 C 3.969615 4.256902 4.434585 11.373168 4.567132 27 C 4.312661 4.309180 5.217370 11.586846 4.640870 28 C 5.377018 4.839423 6.565849 12.915737 5.455309 29 C 6.069530 5.299609 7.224104 13.979029 6.134891 30 C 5.831244 5.253267 6.684091 13.810304 6.078588 31 C 4.848583 4.749845 5.348265 12.569637 5.342704 32 H 2.099577 2.151986 6.398152 9.764718 1.080719 33 H 3.230004 2.150677 6.133211 12.301278 3.149908 34 H 3.211051 4.971282 1.980664 8.182134 4.333010 35 H 5.108514 6.102235 3.321220 10.943794 6.143110 36 H 6.971863 8.971938 3.350852 7.706124 8.278046 37 H 6.975566 9.170213 4.068829 5.637081 8.198597 38 H 8.161081 10.398701 5.836388 3.487354 9.230210 39 H 6.663034 8.735145 4.893386 3.488283 7.541158 40 H 5.157726 7.243374 2.520725 5.648095 6.253364 41 H 4.111615 4.389532 4.986053 10.811007 4.449065 42 H 7.006133 6.006447 8.299227 14.989433 6.942920 43 H 6.627998 5.931846 7.431493 14.702423 6.852194 44 H 3.263930 3.971579 4.035158 10.905891 4.128779 45 H 2.520537 4.196359 2.732947 9.136642 3.755409 46 H 5.582466 6.869955 2.968749 9.613709 6.583304 47 H 6.623251 7.853287 3.464863 10.531726 7.699152 48 H 6.029776 6.830698 4.169715 11.309405 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826967 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483362 17 C 7.216121 4.762564 4.810847 3.914174 4.677973 18 C 6.679937 4.355450 4.268883 3.669823 4.344521 19 C 10.412440 8.933027 8.937484 8.922829 9.255373 20 C 7.406606 5.333722 5.287483 4.936682 5.475790 21 C 8.395553 6.366443 6.524356 6.143401 6.765576 22 C 9.282161 7.446347 7.594291 7.342908 7.879937 23 C 9.283210 7.636356 7.628862 7.537183 7.918808 24 C 8.400563 6.804260 6.608373 6.600208 6.859798 25 C 7.416397 5.607149 5.351361 5.237282 5.549120 26 C 3.205055 2.506499 1.523988 2.531164 3.006684 27 C 3.591351 3.568493 2.536906 3.623829 3.675715 28 C 4.220116 4.698522 3.806954 4.769013 4.684302 29 C 4.521515 5.054151 4.348047 5.121370 5.137973 30 C 4.215623 4.367803 3.843125 4.414513 4.680412 31 C 3.560053 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181538 6.618162 7.567669 33 H 1.081516 2.857155 3.536854 4.810824 5.839709 34 H 4.344998 2.644031 1.931056 2.511131 3.073741 35 H 4.878023 2.762762 2.165341 1.093001 2.159957 36 H 8.138818 5.719221 5.868827 4.950113 5.679105 37 H 8.631005 6.513435 6.807128 6.304103 7.042813 38 H 10.121023 8.305973 8.554345 8.274361 8.861074 39 H 8.655409 7.268907 6.957693 7.080557 7.202525 40 H 6.863104 5.126802 4.639512 4.612947 4.771887 41 H 3.903439 3.820202 2.739498 3.875166 3.819336 42 H 5.345155 6.099149 5.430978 6.173195 6.107128 43 H 4.869466 5.044342 4.688180 5.085113 5.397614 44 H 2.736869 1.091228 2.188882 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787992 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455089 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759128 10.320609 6.778022 27 C 4.886955 7.253009 6.586175 10.598142 7.418832 28 C 6.137008 8.538143 7.936203 11.945581 8.800210 29 C 6.574822 8.974271 8.560964 12.969365 9.574444 30 C 5.854364 8.178974 7.946968 12.751156 9.092724 31 C 4.506403 6.813593 6.585580 11.491140 7.752205 32 H 6.800957 8.037799 7.141598 9.013387 7.249258 33 H 5.688445 7.594431 7.199034 11.309709 8.077202 34 H 2.491259 4.247041 3.231132 7.128124 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735072 2.724640 4.588616 2.160761 38 H 6.861919 5.068614 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027187 2.685652 4.597742 2.150615 41 H 4.925265 7.181244 6.338301 9.865986 6.985618 42 H 7.639987 10.041021 9.639102 13.994549 10.647899 43 H 6.488036 8.719364 8.630779 13.625223 9.850587 44 H 3.343491 5.070225 4.941651 9.816825 6.063079 45 H 2.571173 3.922983 3.505246 8.052830 4.428919 46 H 2.756832 4.791376 4.174452 8.554510 5.069076 47 H 2.695189 4.494797 4.396063 9.427248 5.581501 48 H 3.437664 5.711773 5.399371 10.229824 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038539 9.087096 9.049374 7.956425 6.741361 27 C 8.739939 9.658221 9.424163 8.217711 7.125157 28 C 10.121836 11.044140 10.792500 9.567750 8.495618 29 C 10.855145 11.876514 11.753650 10.587247 9.435002 30 C 10.305344 11.424053 11.462454 10.392204 9.154383 31 C 8.942287 10.082108 10.176094 9.154746 7.887671 32 H 8.048613 8.503687 8.213342 7.426250 6.909831 33 H 9.089017 10.063265 10.127718 9.233026 8.166749 34 H 5.156334 6.042665 5.873921 4.757765 3.575233 35 H 6.798047 8.069636 8.394677 7.545855 6.169774 36 H 2.924924 4.245391 5.261082 5.279699 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328003 9.131630 8.763883 7.502345 6.511028 42 H 11.934473 12.946260 12.797312 11.611556 10.479512 43 H 11.012983 12.183741 12.307882 11.286802 10.016977 44 H 7.009436 8.170180 8.489764 7.732975 6.498194 45 H 5.364046 6.455487 6.741301 6.028939 4.846401 46 H 6.425899 7.411585 7.280926 6.125767 4.894335 47 H 6.780944 7.934576 8.076235 7.110923 5.798656 48 H 7.825973 8.926855 8.916377 7.805777 6.523902 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465443 6.248020 7.018895 7.073667 33 H 3.043399 3.535429 3.903466 3.882114 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287439 8.326981 9.605652 10.008371 9.166589 37 H 8.326525 9.166685 10.530582 11.147759 10.474249 38 H 10.060932 10.677056 12.063184 12.864135 12.365057 39 H 8.193312 8.272425 9.574414 10.688373 10.633578 40 H 5.932049 6.200058 7.551021 8.542388 8.354860 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968062 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347715 3.694719 4.801079 5.517401 5.290665 47 H 4.007778 4.731277 5.657184 5.990697 5.435998 48 H 2.667943 3.178249 3.939114 4.281688 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961673 4.921665 0.000000 35 H 2.796335 7.125309 4.721914 3.516439 0.000000 36 H 7.805333 8.858829 8.519202 5.287651 5.201735 37 H 9.092690 8.513517 9.254324 5.685282 6.805141 38 H 11.009538 9.271937 10.903622 7.066638 8.938740 39 H 9.468710 7.461854 9.518667 5.038172 8.088738 40 H 7.144390 6.516360 7.579675 2.784590 5.628424 41 H 3.371822 5.125748 4.123378 3.185477 4.516189 42 H 3.388289 7.777631 4.644118 6.937029 6.028223 43 H 2.134511 7.867178 3.943998 6.556891 4.533770 44 H 2.798987 5.164916 2.695693 3.630443 2.580867 45 H 4.098878 4.603510 3.799222 2.525210 3.094381 46 H 4.288903 7.318328 6.175763 2.625879 3.062902 47 H 4.442382 8.544994 6.759647 3.896197 2.514974 48 H 3.112253 7.776646 5.646734 3.726846 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305019 0.000000 38 H 4.709312 2.464331 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753312 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867448 10.173456 7.452321 5.538395 42 H 11.070579 12.230847 13.938209 11.673709 9.567583 43 H 9.655058 11.096147 13.091500 11.582460 9.261795 44 H 5.956375 7.008691 8.972718 8.261483 6.070571 45 H 4.828841 5.473591 7.276891 6.600871 4.538034 46 H 5.804524 6.861501 8.438858 6.353921 4.009601 47 H 5.388504 6.969297 8.867970 7.527682 5.133045 48 H 6.710691 8.105678 9.918603 8.071373 5.681032 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523203 6.480499 6.127457 4.755514 4.377112 47 H 4.896289 6.911280 6.020666 4.916136 4.848292 48 H 3.518210 5.184327 4.622901 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992355677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2430 2174. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3024 2459. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000119 -0.000003014 -0.000001297 2 9 -0.000000984 -0.000001341 -0.000000272 3 9 0.000001070 0.000003013 0.000000957 4 8 0.000000458 0.000000897 0.000000213 5 7 -0.000002077 0.000000802 0.000000830 6 7 -0.000001982 0.000001383 0.000001281 7 7 -0.000003122 0.000002211 0.000001802 8 7 0.000000681 -0.000001012 -0.000000515 9 7 0.000001270 0.000001212 0.000000145 10 6 -0.000002690 0.000002273 0.000001763 11 6 -0.000002499 0.000001340 0.000001221 12 6 -0.000001493 -0.000000317 0.000000292 13 6 -0.000000072 -0.000000012 0.000000035 14 6 0.000000563 -0.000001173 -0.000000627 15 6 0.000001903 -0.000000869 -0.000000929 16 6 0.000000256 -0.000001467 -0.000000902 17 6 0.000000288 -0.000002708 -0.000001238 18 6 0.000000398 -0.000001624 -0.000000541 19 6 0.000001294 0.000000656 0.000000142 20 6 0.000000616 -0.000000949 -0.000000648 21 6 0.000000205 -0.000001474 -0.000000804 22 6 0.000000209 -0.000000863 -0.000000456 23 6 0.000000893 0.000000198 -0.000000294 24 6 0.000001388 0.000000706 -0.000000252 25 6 0.000001100 0.000000172 -0.000000232 26 6 0.000000017 0.000000413 0.000000179 27 6 0.000000550 0.000001541 0.000000477 28 6 0.000000597 0.000001910 0.000000650 29 6 0.000000121 0.000001246 0.000000489 30 6 -0.000000424 0.000000141 0.000000172 31 6 -0.000000524 -0.000000218 0.000000050 32 1 -0.000002876 0.000002999 0.000002099 33 1 -0.000002614 0.000000837 0.000001159 34 1 0.000000495 0.000000565 0.000000110 35 1 0.000000135 -0.000001768 -0.000000785 36 1 0.000000008 -0.000003392 -0.000001450 37 1 -0.000000291 -0.000002349 -0.000000887 38 1 0.000000032 -0.000001352 -0.000000548 39 1 0.000001863 0.000001537 0.000000129 40 1 0.000001561 0.000000532 -0.000000217 41 1 0.000000896 0.000002103 0.000000621 42 1 0.000000162 0.000001592 0.000000619 43 1 -0.000000801 -0.000000435 0.000000050 44 1 -0.000001894 -0.000000907 0.000000153 45 1 -0.000001511 -0.000000602 0.000000217 46 1 0.000002333 -0.000000188 -0.000000751 47 1 0.000002359 -0.000001644 -0.000001374 48 1 0.000002015 -0.000000601 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 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 0.000000250 RMS 0.000000058 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= -4.91D-11 DEPred=-2.61D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00258 0.00336 0.00450 0.00699 Eigenvalues --- 0.00769 0.01006 0.01293 0.01365 0.01647 Eigenvalues --- 0.01734 0.01815 0.01912 0.02096 0.02103 Eigenvalues --- 0.02151 0.02160 0.02193 0.02197 0.02202 Eigenvalues --- 0.02209 0.02212 0.02226 0.02234 0.02243 Eigenvalues --- 0.02263 0.02268 0.02276 0.02292 0.02399 Eigenvalues --- 0.02489 0.02643 0.02785 0.03579 0.04411 Eigenvalues --- 0.04737 0.04933 0.05113 0.05439 0.05561 Eigenvalues --- 0.05662 0.05810 0.05977 0.06727 0.07030 Eigenvalues --- 0.07887 0.08489 0.08726 0.09449 0.12748 Eigenvalues --- 0.14462 0.15559 0.15842 0.15967 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16014 Eigenvalues --- 0.16018 0.16036 0.16229 0.17518 0.17786 Eigenvalues --- 0.19103 0.19586 0.21548 0.21971 0.22036 Eigenvalues --- 0.22923 0.22929 0.23342 0.23600 0.24094 Eigenvalues --- 0.24637 0.24807 0.24878 0.24944 0.25115 Eigenvalues --- 0.25197 0.25313 0.25904 0.25991 0.27115 Eigenvalues --- 0.28239 0.29405 0.30081 0.30432 0.31120 Eigenvalues --- 0.33274 0.33915 0.34320 0.34530 0.34578 Eigenvalues --- 0.34656 0.34738 0.34943 0.35392 0.35490 Eigenvalues --- 0.35492 0.35520 0.35542 0.35584 0.35646 Eigenvalues --- 0.35806 0.35988 0.36174 0.36285 0.37384 Eigenvalues --- 0.39115 0.39285 0.40182 0.42529 0.42614 Eigenvalues --- 0.43080 0.43870 0.45825 0.46019 0.46495 Eigenvalues --- 0.46791 0.46997 0.47109 0.47417 0.47670 Eigenvalues --- 0.48034 0.49419 0.50200 0.50511 0.52661 Eigenvalues --- 0.53128 0.53602 0.54191 0.56132 0.60078 Eigenvalues --- 0.64895 0.68288 1.30402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.89891378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37073011D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84715 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91081 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 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-0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.820176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963099 7.946555 6.664030 2 9 0 -2.012789 10.802609 2.890061 3 9 0 2.349005 9.531886 -0.058548 4 8 0 1.107095 8.410646 4.440558 5 7 0 1.134637 11.169493 5.058013 6 7 0 2.181896 10.899891 5.862967 7 7 0 2.704121 12.552694 4.414237 8 7 0 -0.482823 7.355895 6.490459 9 7 0 3.712375 4.226290 12.040524 10 6 0 3.095839 11.753488 5.441913 11 6 0 1.464687 12.150922 4.199224 12 6 0 -0.086671 10.392495 5.137516 13 6 0 -0.045089 9.172598 4.181969 14 6 0 -1.330082 8.307357 4.365550 15 6 0 -1.302994 7.078751 3.446444 16 6 0 -1.462940 7.860282 5.798192 17 6 0 -2.194762 7.255492 8.035244 18 6 0 -0.875923 7.013147 7.769423 19 6 0 2.937995 4.699461 11.321372 20 6 0 0.107563 6.424889 8.696867 21 6 0 -0.142863 6.373065 10.074346 22 6 0 0.779687 5.805150 10.938683 23 6 0 1.975797 5.286749 10.428238 24 6 0 2.242382 5.340730 9.055900 25 6 0 1.310224 5.907732 8.199572 26 6 0 0.060312 9.664761 2.743496 27 6 0 1.174504 9.354251 1.964880 28 6 0 1.264617 9.844121 0.671041 29 6 0 0.284941 10.642512 0.103251 30 6 0 -0.831517 10.958371 0.871056 31 6 0 -0.921439 10.467657 2.162813 32 1 0 4.075714 11.805797 5.894751 33 1 0 0.778411 12.534937 3.456772 34 1 0 0.975865 7.977032 5.303243 35 1 0 -2.195557 8.927385 4.118229 36 1 0 -2.751312 7.050765 8.937715 37 1 0 -1.056887 6.793992 10.479199 38 1 0 0.584597 5.768150 12.004358 39 1 0 3.171402 4.937799 8.668695 40 1 0 1.505855 5.947095 7.134294 41 1 0 1.965239 8.737820 2.372439 42 1 0 0.398077 11.004600 -0.911447 43 1 0 -1.631141 11.579039 0.484334 44 1 0 -0.934619 11.038078 4.903030 45 1 0 -0.171754 10.052244 6.171081 46 1 0 -0.414794 6.478762 3.655086 47 1 0 -2.190618 6.464181 3.610619 48 1 0 -1.282526 7.385391 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827315 0.000000 3 F 8.713482 5.416112 0.000000 4 O 4.661082 4.226015 4.800153 0.000000 5 N 5.455095 3.839390 5.507780 2.827233 0.000000 6 N 5.986223 5.142278 6.079778 3.061827 1.348105 7 N 7.641692 5.256915 5.408992 4.439340 2.188828 8 N 2.555538 5.213780 7.459469 2.800435 4.383105 9 N 9.343929 12.639479 13.281402 9.058465 10.178813 10 C 7.259272 5.789145 5.978992 4.016517 2.082004 11 C 6.584622 3.952809 5.076415 3.765074 1.345234 12 C 4.072678 2.988174 5.802779 2.416310 1.449703 13 C 4.022261 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882838 2.440517 3.840074 15 C 3.723156 3.831512 5.624938 2.927581 5.027263 16 C 1.734241 4.173350 7.185164 2.958235 4.271551 17 C 1.717015 6.252045 9.557053 5.015816 5.938704 18 C 2.539577 6.281772 8.832968 4.119066 5.354373 19 C 8.188856 11.525870 12.377472 8.029364 9.183848 20 C 3.984578 7.574914 9.556923 4.801923 6.066911 21 C 4.696792 8.644734 10.902435 6.119943 7.057005 22 C 6.071797 9.876884 11.717098 7.008668 7.967712 23 C 6.755481 10.156655 11.319592 6.809236 8.009591 24 C 6.293521 9.271256 10.032463 5.658149 7.154347 25 C 4.977547 7.949411 9.078001 4.520622 6.130771 26 C 5.240594 2.369372 3.620390 2.355542 2.962327 27 C 6.417427 3.621123 2.346331 2.650267 3.586665 28 C 7.575635 4.072363 1.343759 4.035954 4.584652 29 C 7.801395 3.615453 2.349474 4.946654 5.054637 30 C 6.868276 2.344365 3.607595 4.794837 4.630437 31 C 5.548448 1.353561 4.062747 3.678908 3.619698 32 H 8.064144 6.863266 6.602572 4.738611 3.123291 33 H 6.733398 3.333605 4.882884 4.252722 2.134317 34 H 4.167506 4.768584 5.749077 0.974407 3.205800 35 H 2.834122 2.249058 6.201929 3.358337 4.123159 36 H 2.452945 7.155129 10.634939 6.079556 6.864154 37 H 4.417869 8.635843 11.407904 6.615253 7.303221 38 H 6.771315 10.731384 12.759018 8.029126 8.816391 39 H 7.120631 9.729565 9.896804 5.848006 7.484613 40 H 4.918387 7.346454 8.080755 3.672099 5.632245 41 H 6.582732 4.511761 2.586023 2.262867 3.716886 42 H 8.833854 4.506055 2.588908 5.989595 6.016990 43 H 7.290932 2.556564 4.508560 5.760934 5.360579 44 H 4.095530 2.295635 6.137430 3.359446 2.079209 45 H 3.531080 3.836346 6.740421 2.706476 2.047883 46 H 4.207376 4.672740 5.545379 2.581722 5.135358 47 H 3.481016 4.401452 6.594071 3.918218 5.940727 48 H 4.619083 3.528813 4.881743 3.306414 5.218845 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.478212 6.440033 0.000000 9 N 9.221796 11.336040 7.628717 0.000000 10 C 1.319547 1.359518 5.765856 10.028982 0.000000 11 C 2.201706 1.320548 5.659933 11.372681 2.088753 12 C 2.435185 3.602514 3.347885 10.005316 3.474669 13 C 3.281578 4.363158 2.970042 10.017054 4.256040 14 C 4.614919 5.856624 2.477573 10.049214 5.711668 15 C 5.708340 6.852564 3.164731 10.351264 6.721963 16 C 4.746393 6.426387 1.301641 8.885746 6.005535 17 C 6.095537 8.072862 2.308068 7.753231 7.412678 18 C 5.300152 7.400038 1.381214 6.860127 6.607801 19 C 8.295252 10.461188 6.488170 1.157901 9.184348 20 C 5.688541 7.914103 2.466488 5.385958 6.922318 21 C 6.605481 8.850421 3.731725 4.830875 7.803690 22 C 7.327037 9.581293 4.877031 3.508206 8.423881 23 C 7.238201 9.460054 5.082547 2.596101 8.242369 24 C 6.411143 8.588985 4.250779 3.508680 7.410314 25 C 5.580429 7.773495 2.869365 4.832234 6.705667 26 C 3.969605 4.256907 4.434590 11.373181 4.567128 27 C 4.312647 4.309190 5.217377 11.586862 4.640865 28 C 5.377001 4.839427 6.565854 12.915753 5.455298 29 C 6.069514 5.299606 7.224108 13.979044 6.134878 30 C 5.831231 5.253259 6.684094 13.810317 6.078575 31 C 4.848573 4.749840 5.348268 12.569648 5.342695 32 H 2.099577 2.151986 6.398184 9.764807 1.080719 33 H 3.230003 2.150678 6.133225 12.301323 3.149908 34 H 3.211060 4.971306 1.980673 8.182145 4.333029 35 H 5.108521 6.102239 3.321223 10.943798 6.143116 36 H 6.971828 8.971890 3.350852 7.706123 8.278007 37 H 6.975509 9.170146 4.068824 5.637081 8.198535 38 H 8.161055 10.398670 5.836386 3.487353 9.230183 39 H 6.663165 8.735295 4.893389 3.488284 7.541316 40 H 5.157858 7.243513 2.520730 5.648096 6.253511 41 H 4.111602 4.389549 4.986062 10.811024 4.449065 42 H 7.006115 6.006442 8.299231 14.989449 6.942906 43 H 6.627985 5.931833 7.431495 14.702435 6.852180 44 H 3.263930 3.971574 4.035161 10.905908 4.128777 45 H 2.520538 4.196356 2.732959 9.136660 3.755407 46 H 5.582465 6.869977 2.968725 9.613674 6.583315 47 H 6.623252 7.853296 3.464852 10.531703 7.699158 48 H 6.029764 6.830703 4.169700 11.309376 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339182 1.550144 0.000000 14 C 4.755143 2.547509 1.559984 0.000000 15 C 5.826976 3.914085 2.550984 1.534589 0.000000 16 C 5.434822 2.956808 2.518859 1.506649 2.483364 17 C 7.216083 4.762527 4.810833 3.914173 4.677989 18 C 6.679933 4.355439 4.268880 3.669822 4.344518 19 C 10.412488 8.933046 8.937495 8.922828 9.255350 20 C 7.406621 5.333724 5.287487 4.936681 5.475779 21 C 8.395529 6.366417 6.524343 6.143397 6.765573 22 C 9.282153 7.446331 7.594283 7.342904 7.879928 23 C 9.283250 7.636371 7.628872 7.537181 7.918788 24 C 8.400645 6.804304 6.608399 6.600209 6.859768 25 C 7.416473 5.607192 5.351388 5.237284 5.549092 26 C 3.205060 2.506498 1.523988 2.531165 3.006690 27 C 3.591361 3.568491 2.536906 3.623830 3.675721 28 C 4.220123 4.698520 3.806953 4.769014 4.684309 29 C 4.521515 5.054149 4.348046 5.121370 5.137982 30 C 4.215618 4.367802 3.843124 4.414513 4.680423 31 C 3.560049 3.090526 2.553852 3.112223 3.643895 32 H 3.132313 4.460524 5.181542 6.618169 7.567673 33 H 1.081516 2.857153 3.536861 4.810826 5.839719 34 H 4.345016 2.644033 1.931057 2.511130 3.073729 35 H 4.878026 2.762770 2.165342 1.093001 2.159957 36 H 8.138768 5.719177 5.868810 4.950113 5.679126 37 H 8.630940 6.513380 6.807099 6.304095 7.042819 38 H 10.120991 8.305943 8.554328 8.274356 8.861070 39 H 8.655529 7.268973 6.957733 7.080560 7.202485 40 H 6.863221 5.126874 4.639560 4.612951 4.771846 41 H 3.903455 3.820200 2.739498 3.875168 3.819338 42 H 5.345154 6.099148 5.430977 6.173195 6.107138 43 H 4.869457 5.044342 4.688179 5.085113 5.397625 44 H 2.736865 1.091228 2.188882 2.811070 4.234810 45 H 3.312191 1.091452 2.178620 2.765194 4.188677 46 H 6.000161 4.197924 2.769665 2.164779 1.091978 47 H 6.785774 4.710590 3.502179 2.169733 1.092029 48 H 5.787997 4.239836 2.811929 2.173124 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024385 2.501950 3.721252 1.401016 22 C 5.973072 4.402362 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455090 2.421107 25 C 4.155660 3.758774 2.487208 3.722257 1.400409 26 C 3.861037 6.236388 5.759126 10.320621 6.778026 27 C 4.886955 7.253004 6.586177 10.598156 7.418839 28 C 6.137008 8.538138 7.936205 11.945596 8.800217 29 C 6.574819 8.974260 8.560963 12.969378 9.574447 30 C 5.854359 8.178957 7.946963 12.751167 9.092725 31 C 4.506396 6.813575 6.585574 11.491150 7.752205 32 H 6.800963 8.037777 7.141611 9.013470 7.249294 33 H 5.688436 7.594387 7.199024 11.309749 8.077210 34 H 2.491260 4.247038 3.231135 7.128134 3.831420 35 H 2.120782 4.258901 4.328621 9.803774 5.703576 36 H 3.488814 1.079868 2.209843 6.601414 2.936476 37 H 4.818058 2.735079 2.724640 4.588616 2.160761 38 H 6.861918 5.068618 4.649496 2.673397 3.405637 39 H 6.185290 5.879513 4.636442 2.673570 3.405780 40 H 3.776135 4.027180 2.685650 4.597742 2.150614 41 H 4.925268 7.181244 6.338306 9.866002 6.985628 42 H 7.639985 10.041011 9.639101 13.994563 10.647903 43 H 6.488030 8.719345 8.630773 13.625234 9.850587 44 H 3.343475 5.070177 4.941632 9.816839 6.063074 45 H 2.571168 3.922944 3.505233 8.052845 4.428918 46 H 2.756830 4.791386 4.174443 8.554475 5.069055 47 H 2.695198 4.494830 4.396070 9.427228 5.581496 48 H 3.437664 5.711787 5.399367 10.229797 6.521291 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386979 0.000000 26 C 8.038526 9.087089 9.049383 7.956451 6.741388 27 C 8.739929 9.658216 9.424175 8.217742 7.125188 28 C 10.121827 11.044135 10.792512 9.567780 8.495647 29 C 10.855133 11.876507 11.753661 10.587275 9.435028 30 C 10.305329 11.424044 11.462462 10.392229 9.154406 31 C 8.942271 10.082098 10.176102 9.154769 7.887693 32 H 8.048602 8.503694 8.213413 7.426377 6.909943 33 H 9.088988 10.063251 10.127749 9.233096 8.166812 34 H 5.156325 6.042660 5.873931 4.757792 3.575265 35 H 6.798046 8.069636 8.394680 7.545860 6.169779 36 H 2.924929 4.245395 5.261081 5.279694 4.283392 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875590 3.409610 2.155744 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327996 9.131627 8.763898 7.502378 6.511061 42 H 11.934461 12.946253 12.797323 11.611584 10.479539 43 H 11.012968 12.183731 12.307890 11.286826 10.016998 44 H 7.009403 8.170159 8.489773 7.733011 6.498228 45 H 5.364016 6.455468 6.741313 6.028980 4.846443 46 H 6.425886 7.411567 7.280894 6.125724 4.894294 47 H 6.780956 7.934579 8.076218 7.110887 5.798622 48 H 7.825967 8.926843 8.916353 7.805744 6.523873 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394872 2.381559 2.719011 2.393266 1.384746 32 H 5.535151 5.465436 6.248006 7.018879 7.073652 33 H 3.043409 3.535448 3.903483 3.882124 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742728 4.021994 4.969539 5.021412 4.065666 36 H 7.287424 8.326974 9.605645 10.008358 9.166569 37 H 8.326496 9.166660 10.530557 11.147731 10.474219 38 H 10.060915 10.677042 12.063169 12.864118 12.365039 39 H 8.193353 8.272471 9.574460 10.688415 10.633617 40 H 5.932094 6.200109 7.551070 8.542432 8.354899 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745810 3.989536 4.916493 4.968065 4.034079 45 H 3.457215 4.471212 5.688314 6.113554 5.417252 46 H 3.347732 3.694739 4.801103 5.517424 5.290687 47 H 4.007780 4.731279 5.657187 5.990699 5.436000 48 H 2.667944 3.178244 3.939114 4.281695 3.911775 31 32 33 34 35 31 C 0.000000 32 H 6.378834 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961692 4.921681 0.000000 35 H 2.796331 7.125316 4.721911 3.516440 0.000000 36 H 7.805311 8.858795 8.519144 5.287647 5.201732 37 H 9.092659 8.513457 9.254256 5.685260 6.805136 38 H 11.009519 9.271914 10.903586 7.066625 8.938739 39 H 9.468747 7.462033 9.518773 5.038212 8.088745 40 H 7.144429 6.516520 7.579776 2.784651 5.628431 41 H 3.371823 5.125745 4.123401 3.185478 4.516187 42 H 3.388289 7.777613 4.644127 6.937029 6.028216 43 H 2.134511 7.867162 3.943992 6.556891 4.533765 44 H 2.798990 5.164914 2.695685 3.630445 2.580873 45 H 4.098879 4.603509 3.799218 2.525209 3.094396 46 H 4.288921 7.318338 6.175785 2.625865 3.062903 47 H 4.442384 8.545001 6.759651 3.896192 2.514968 48 H 3.112264 7.776639 5.646744 3.726827 2.483874 36 37 38 39 40 36 H 0.000000 37 H 2.305034 0.000000 38 H 4.709319 2.464332 0.000000 39 H 6.294087 4.960020 4.302056 0.000000 40 H 4.753302 4.298054 4.959663 2.479337 0.000000 41 H 8.258017 8.867427 10.173444 7.452370 5.538451 42 H 11.070566 12.230819 13.938192 11.673753 9.567626 43 H 9.655035 11.096115 13.091481 11.582497 9.261831 44 H 5.956318 7.008629 8.972682 8.261540 6.070631 45 H 4.828794 5.473531 7.276857 6.600932 4.538105 46 H 5.804539 6.861499 8.438844 6.353868 4.009545 47 H 5.388544 6.969326 8.867983 7.527631 5.132989 48 H 6.710710 8.105681 9.918595 8.071332 5.680993 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483776 5.965344 4.505847 0.000000 45 H 4.552376 7.168953 6.066301 1.778141 0.000000 46 H 3.523221 6.480523 6.127478 4.755517 4.377108 47 H 4.896292 6.911282 6.020668 4.916136 4.848296 48 H 3.518198 5.184335 4.622918 4.442633 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359465 0.0722532 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990363668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000005 0.000017 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1218 610. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000001 -0.000003102 -0.000001202 2 9 -0.000001075 -0.000001244 -0.000000222 3 9 0.000001046 0.000003001 0.000000963 4 8 0.000000619 0.000000912 0.000000323 5 7 -0.000002884 0.000000832 0.000001112 6 7 -0.000001897 0.000001455 0.000001258 7 7 -0.000002759 0.000001812 0.000001809 8 7 0.000000472 -0.000000762 -0.000000816 9 7 0.000001135 0.000001264 -0.000000007 10 6 -0.000002501 0.000002706 0.000001633 11 6 -0.000002804 0.000000948 0.000001351 12 6 -0.000000771 -0.000000185 0.000000071 13 6 -0.000000528 -0.000000291 0.000000280 14 6 0.000001068 -0.000000640 -0.000000566 15 6 0.000001538 -0.000000912 -0.000000873 16 6 0.000000662 -0.000001954 -0.000000471 17 6 0.000000006 -0.000002775 -0.000001000 18 6 0.000000451 -0.000001434 -0.000001016 19 6 0.000001240 0.000000751 0.000000096 20 6 0.000000532 -0.000000946 -0.000000551 21 6 0.000000199 -0.000001556 -0.000000555 22 6 0.000000133 -0.000000904 -0.000000621 23 6 0.000001112 0.000000037 -0.000000053 24 6 0.000001159 0.000000932 -0.000000302 25 6 0.000001500 0.000000030 -0.000000363 26 6 0.000000200 0.000000412 -0.000000081 27 6 0.000000539 0.000001396 0.000000720 28 6 0.000000428 0.000002058 0.000000400 29 6 0.000000305 0.000001243 0.000000408 30 6 -0.000000418 0.000000065 0.000000408 31 6 -0.000000474 -0.000000192 -0.000000320 32 1 -0.000002861 0.000002961 0.000002144 33 1 -0.000002578 0.000001056 0.000001071 34 1 0.000000447 0.000000559 0.000000000 35 1 0.000000149 -0.000001729 -0.000000789 36 1 -0.000000044 -0.000003427 -0.000001406 37 1 -0.000000353 -0.000002393 -0.000000869 38 1 -0.000000034 -0.000001402 -0.000000539 39 1 0.000001942 0.000001593 0.000000114 40 1 0.000001613 0.000000600 -0.000000211 41 1 0.000000845 0.000002140 0.000000644 42 1 0.000000175 0.000001573 0.000000652 43 1 -0.000000863 -0.000000425 0.000000090 44 1 -0.000001992 -0.000000936 0.000000137 45 1 -0.000001605 -0.000000643 0.000000191 46 1 0.000002442 -0.000000146 -0.000000729 47 1 0.000002434 -0.000001663 -0.000001387 48 1 0.000002053 -0.000000673 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001298 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 0.000000118 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 70 DE= 6.64D-11 DEPred=-2.82D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00212 0.00287 0.00343 0.00698 Eigenvalues --- 0.00787 0.00991 0.01266 0.01452 0.01641 Eigenvalues --- 0.01732 0.01818 0.01909 0.02091 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02203 Eigenvalues --- 0.02207 0.02213 0.02226 0.02234 0.02243 Eigenvalues --- 0.02266 0.02269 0.02286 0.02292 0.02397 Eigenvalues --- 0.02489 0.02634 0.02783 0.03603 0.04398 Eigenvalues --- 0.04799 0.04876 0.05156 0.05427 0.05553 Eigenvalues --- 0.05663 0.05889 0.05992 0.06716 0.07049 Eigenvalues --- 0.07928 0.08459 0.08762 0.09469 0.12714 Eigenvalues --- 0.14072 0.15514 0.15919 0.15970 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16026 0.16045 0.16257 0.17432 0.17838 Eigenvalues --- 0.19016 0.19824 0.21575 0.21767 0.22029 Eigenvalues --- 0.22659 0.22932 0.23276 0.23669 0.24023 Eigenvalues --- 0.24648 0.24771 0.24889 0.24910 0.25100 Eigenvalues --- 0.25192 0.25387 0.25922 0.26087 0.26636 Eigenvalues --- 0.28505 0.29391 0.30032 0.30394 0.31116 Eigenvalues --- 0.33284 0.33922 0.34307 0.34526 0.34584 Eigenvalues --- 0.34662 0.34735 0.34968 0.35406 0.35491 Eigenvalues --- 0.35504 0.35524 0.35545 0.35587 0.35640 Eigenvalues --- 0.35817 0.35986 0.36185 0.36304 0.37587 Eigenvalues --- 0.39053 0.39354 0.40116 0.42493 0.42590 Eigenvalues --- 0.43014 0.43855 0.45823 0.45995 0.46552 Eigenvalues --- 0.46678 0.46993 0.47132 0.47402 0.47701 Eigenvalues --- 0.48040 0.49396 0.50320 0.50916 0.52456 Eigenvalues --- 0.53018 0.53594 0.54204 0.56142 0.60044 Eigenvalues --- 0.65031 0.68429 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=-2.39161669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41001 0.58999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84715 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.104175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.946524 6.664024 2 9 0 -2.012785 10.802622 2.890062 3 9 0 2.348998 9.531867 -0.058549 4 8 0 1.107089 8.410645 4.440560 5 7 0 1.134645 11.169489 5.058019 6 7 0 2.181899 10.899881 5.862976 7 7 0 2.704148 12.552663 4.414233 8 7 0 -0.482826 7.355907 6.490463 9 7 0 3.712390 4.226320 12.040524 10 6 0 3.095854 11.753463 5.441917 11 6 0 1.464709 12.150906 4.199221 12 6 0 -0.086668 10.392500 5.137517 13 6 0 -0.045093 9.172602 4.181972 14 6 0 -1.330089 8.307369 4.365555 15 6 0 -1.303014 7.078766 3.446443 16 6 0 -1.462947 7.860285 5.798195 17 6 0 -2.194773 7.255460 8.035236 18 6 0 -0.875928 7.013140 7.769421 19 6 0 2.938007 4.699486 11.321372 20 6 0 0.107562 6.424890 8.696866 21 6 0 -0.142878 6.373037 10.074341 22 6 0 0.779676 5.805130 10.938678 23 6 0 1.975804 5.286767 10.428239 24 6 0 2.242404 5.340778 9.055904 25 6 0 1.310241 5.907771 8.199575 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174498 9.354243 1.964880 28 6 0 1.264613 9.844111 0.671040 29 6 0 0.284942 10.642507 0.103250 30 6 0 -0.831514 10.958374 0.871056 31 6 0 -0.921437 10.467662 2.162813 32 1 0 4.075729 11.805763 5.894757 33 1 0 0.778440 12.534926 3.456764 34 1 0 0.975857 7.977032 5.303246 35 1 0 -2.195561 8.927404 4.118240 36 1 0 -2.751326 7.050715 8.937702 37 1 0 -1.056916 6.793935 10.479191 38 1 0 0.584575 5.768107 12.004351 39 1 0 3.171438 4.937877 8.668703 40 1 0 1.505884 5.947157 7.134300 41 1 0 1.965230 8.737809 2.372440 42 1 0 0.398079 11.004593 -0.911448 43 1 0 -1.631135 11.579046 0.484334 44 1 0 -0.934612 11.038088 4.903027 45 1 0 -0.171759 10.052250 6.171082 46 1 0 -0.414812 6.478776 3.655074 47 1 0 -2.190637 6.464196 3.610627 48 1 0 -1.282558 7.385408 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827340 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455124 3.839394 5.507788 2.827232 0.000000 6 N 5.986246 5.142281 6.079790 3.061827 1.348105 7 N 7.641723 5.256919 5.408985 4.439325 2.188829 8 N 2.555538 5.213781 7.459463 2.800429 4.383095 9 N 9.343929 12.639475 13.281387 9.058456 10.178789 10 C 7.259298 5.789150 5.978998 4.016508 2.082005 11 C 6.584656 3.952813 5.076410 3.765062 1.345234 12 C 4.072709 2.988174 5.802781 2.416310 1.449703 13 C 4.022274 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723138 3.831506 5.624932 2.927586 5.027263 16 C 1.734242 4.173357 7.185163 2.958234 4.271554 17 C 1.717015 6.252064 9.557053 5.015820 5.938727 18 C 2.539576 6.281781 8.832964 4.119064 5.354376 19 C 8.188856 11.525867 12.377458 8.029355 9.183826 20 C 3.984578 7.574918 9.556916 4.801918 6.066904 21 C 4.696791 8.644747 10.902436 6.119947 7.057018 22 C 6.071796 9.876892 11.717097 7.008670 7.967717 23 C 6.755481 10.156654 11.319579 6.809227 8.009572 24 C 6.293521 9.271245 10.032440 5.658129 7.154306 25 C 4.977548 7.949403 9.077979 4.520602 6.130733 26 C 5.240606 2.369373 3.620390 2.355542 2.962332 27 C 6.417433 3.621123 2.346331 2.650266 3.586672 28 C 7.575642 4.072362 1.343759 4.035953 4.584659 29 C 7.801406 3.615453 2.349474 4.946655 5.054645 30 C 6.868292 2.344365 3.607594 4.794837 4.630443 31 C 5.548466 1.353561 4.062746 3.678909 3.619703 32 H 8.064167 6.863271 6.602580 4.738601 3.123291 33 H 6.733437 3.333612 4.882872 4.252712 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205797 35 H 2.834127 2.249060 6.201932 3.358337 4.123154 36 H 2.452945 7.155152 10.634940 6.079560 6.864183 37 H 4.417867 8.635864 11.407914 6.615266 7.303255 38 H 6.771313 10.731397 12.759022 8.029132 8.816407 39 H 7.120632 9.729548 9.896771 5.847978 7.484555 40 H 4.918390 7.346437 8.080722 3.672063 5.632186 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833865 4.506055 2.588907 5.989595 6.016997 43 H 7.290950 2.556563 4.508561 5.760934 5.360584 44 H 4.095570 2.295633 6.137429 3.359446 2.079209 45 H 3.531109 3.836344 6.740424 2.706479 2.047883 46 H 4.207362 4.672730 5.545359 2.581721 5.135354 47 H 3.480984 4.401453 6.594068 3.918219 5.940726 48 H 4.619065 3.528802 4.881746 3.306428 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478197 6.440016 0.000000 9 N 9.221763 11.335998 7.628717 0.000000 10 C 1.319548 1.359518 5.765838 10.028938 0.000000 11 C 2.201706 1.320549 5.659920 11.372650 2.088753 12 C 2.435185 3.602513 3.347880 10.005304 3.474669 13 C 3.281579 4.363151 2.970037 10.017046 4.256037 14 C 4.614916 5.856617 2.477574 10.049214 5.711662 15 C 5.708342 6.852555 3.164739 10.351277 6.721960 16 C 4.746393 6.426386 1.301641 8.885746 6.005533 17 C 6.095555 8.072884 2.308068 7.753231 7.412697 18 C 5.300151 7.400037 1.381214 6.860127 6.607797 19 C 8.295220 10.461150 6.488170 1.157900 9.184307 20 C 5.688528 7.914089 2.466488 5.385958 6.922302 21 C 6.605490 8.850432 3.731726 4.830876 7.803699 22 C 7.327037 9.581294 4.877032 3.508207 8.423879 23 C 7.238173 9.460021 5.082547 2.596101 8.242334 24 C 6.411090 8.588924 4.250778 3.508679 7.410250 25 C 5.580380 7.773440 2.869364 4.832234 6.705609 26 C 3.969611 4.256902 4.434587 11.373172 4.567129 27 C 4.312657 4.309182 5.217372 11.586850 4.640867 28 C 5.377013 4.839422 6.565850 12.915740 5.455303 29 C 6.069525 5.299606 7.224105 13.979033 6.134885 30 C 5.831239 5.253262 6.684092 13.810308 6.078582 31 C 4.848579 4.749841 5.348267 12.569641 5.342699 32 H 2.099577 2.151986 6.398164 9.764754 1.080719 33 H 3.230004 2.150677 6.133217 12.301297 3.149908 34 H 3.211056 4.971290 1.980666 8.182137 4.333018 35 H 5.108516 6.102235 3.321221 10.943795 6.143110 36 H 6.971852 8.971923 3.350852 7.706123 8.278034 37 H 6.975540 9.170184 4.068826 5.637081 8.198570 38 H 8.161068 10.398687 5.836387 3.487354 9.230197 39 H 6.663091 8.735207 4.893387 3.488283 7.541225 40 H 5.157784 7.243432 2.520728 5.648095 6.253427 41 H 4.111611 4.389536 4.986055 10.811010 4.449063 42 H 7.006126 6.006443 8.299228 14.989437 6.942914 43 H 6.627993 5.931839 7.431494 14.702427 6.852188 44 H 3.263931 3.971578 4.035161 10.905900 4.128779 45 H 2.520538 4.196359 2.732953 9.136652 3.755409 46 H 5.582465 6.869959 2.968740 9.613695 6.583305 47 H 6.623251 7.853288 3.464856 10.531713 7.699152 48 H 6.029773 6.830699 4.169710 11.309393 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826969 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956814 2.518861 1.506650 2.483362 17 C 7.216109 4.762553 4.810843 3.914174 4.677978 18 C 6.679937 4.355447 4.268882 3.669822 4.344519 19 C 10.412459 8.933036 8.937488 8.922828 9.255363 20 C 7.406613 5.333724 5.287484 4.936682 5.475785 21 C 8.395543 6.366433 6.524349 6.143399 6.765574 22 C 9.282157 7.446341 7.594287 7.342906 7.879932 23 C 9.283227 7.636363 7.628865 7.537182 7.918799 24 C 8.400597 6.804280 6.608383 6.600208 6.859784 25 C 7.416430 5.607169 5.351372 5.237282 5.549107 26 C 3.205056 2.506499 1.523988 2.531164 3.006685 27 C 3.591354 3.568493 2.536906 3.623829 3.675716 28 C 4.220119 4.698522 3.806954 4.769014 4.684304 29 C 4.521514 5.054151 4.348047 5.121370 5.137976 30 C 4.215620 4.367803 3.843124 4.414513 4.680415 31 C 3.560051 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181538 6.618163 7.567669 33 H 1.081516 2.857155 3.536857 4.810825 5.839712 34 H 4.345005 2.644033 1.931057 2.511130 3.073736 35 H 4.878022 2.762764 2.165341 1.093001 2.159957 36 H 8.138802 5.719207 5.868821 4.950113 5.679112 37 H 8.630977 6.513412 6.807115 6.304099 7.042815 38 H 10.121009 8.305960 8.554337 8.274358 8.861072 39 H 8.655460 7.268936 6.957709 7.080558 7.202508 40 H 6.863155 5.126835 4.639533 4.612949 4.771869 41 H 3.903445 3.820202 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107131 43 H 4.869462 5.044342 4.688180 5.085113 5.397617 44 H 2.736868 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000146 4.197922 2.769659 2.164778 1.091979 47 H 6.785770 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939262 3.765080 2.455090 2.421107 25 C 4.155660 3.758776 2.487209 3.722257 1.400410 26 C 3.861039 6.236396 5.759127 10.320613 6.778023 27 C 4.886955 7.253007 6.586175 10.598145 7.418834 28 C 6.137008 8.538141 7.936203 11.945585 8.800211 29 C 6.574821 8.974268 8.560964 12.969368 9.574444 30 C 5.854363 8.178969 7.946967 12.751160 9.092725 31 C 4.506401 6.813588 6.585579 11.491143 7.752206 32 H 6.800959 8.037793 7.141604 9.013420 7.249273 33 H 5.688443 7.594417 7.199032 11.309726 8.077207 34 H 2.491258 4.247039 3.231132 7.128127 3.831415 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936477 37 H 4.818059 2.735076 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776134 4.027183 2.685652 4.597742 2.150615 41 H 4.925266 7.181243 6.338301 9.865989 6.985620 42 H 7.639987 10.041018 9.639101 13.994553 10.647900 43 H 6.488034 8.719359 8.630778 13.625227 9.850587 44 H 3.343486 5.070209 4.941646 9.816833 6.063079 45 H 2.571171 3.922970 3.505243 8.052839 4.428921 46 H 2.756831 4.791380 4.174449 8.554496 5.069067 47 H 2.695191 4.494807 4.396063 9.427236 5.581496 48 H 3.437664 5.711778 5.399369 10.229813 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038532 9.087092 9.049376 7.956435 6.741372 27 C 8.739932 9.658216 9.424166 8.217722 7.125168 28 C 10.121830 11.044136 10.792502 9.567760 8.495628 29 C 10.855139 11.876510 11.753653 10.587257 9.435011 30 C 10.305338 11.424048 11.462456 10.392213 9.154392 31 C 8.942281 10.082103 10.176097 9.154755 7.887680 32 H 8.048607 8.503688 8.213371 7.426302 6.909878 33 H 9.089005 10.063260 10.127732 9.233056 8.166777 34 H 5.156328 6.042661 5.873923 4.757775 3.575245 35 H 6.798046 8.069635 8.394678 7.545857 6.169776 36 H 2.924927 4.245393 5.261081 5.279697 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327997 9.131625 8.763886 7.502355 6.511039 42 H 11.934467 12.946256 12.797314 11.611565 10.479522 43 H 11.012977 12.183736 12.307885 11.286811 10.016985 44 H 7.009424 8.170173 8.489769 7.732992 6.498211 45 H 5.364035 6.455481 6.741308 6.028959 4.846422 46 H 6.425894 7.411578 7.280913 6.125749 4.894318 47 H 6.780946 7.934574 8.076225 7.110905 5.798638 48 H 7.825970 8.926850 8.916367 7.805764 6.523890 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535153 5.465439 6.248013 7.018887 7.073660 33 H 3.043403 3.535438 3.903474 3.882119 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287434 8.326979 9.605650 10.008368 9.166583 37 H 8.326512 9.166672 10.530570 11.147746 10.474236 38 H 10.060923 10.677048 12.063175 12.864127 12.365049 39 H 8.193328 8.272442 9.574431 10.688388 10.633593 40 H 5.932067 6.200077 7.551039 8.542405 8.354876 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347718 3.694722 4.801084 5.517406 5.290670 47 H 4.007779 4.731277 5.657185 5.990698 5.436000 48 H 2.667944 3.178248 3.939114 4.281690 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961680 4.921672 0.000000 35 H 2.796334 7.125310 4.721912 3.516439 0.000000 36 H 7.805327 8.858819 8.519184 5.287648 5.201735 37 H 9.092677 8.513490 9.254296 5.685270 6.805138 38 H 11.009530 9.271925 10.903608 7.066630 8.938739 39 H 9.468725 7.461929 9.518713 5.038188 8.088740 40 H 7.144406 6.516428 7.579719 2.784615 5.628427 41 H 3.371822 5.125745 4.123388 3.185477 4.516188 42 H 3.388289 7.777622 4.644123 6.937029 6.028221 43 H 2.134511 7.867170 3.943996 6.556891 4.533768 44 H 2.798988 5.164916 2.695690 3.630444 2.580866 45 H 4.098879 4.603511 3.799221 2.525211 3.094385 46 H 4.288907 7.318328 6.175769 2.625872 3.062902 47 H 4.442384 8.544994 6.759649 3.896193 2.514973 48 H 3.112256 7.776643 5.646738 3.726840 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305027 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753307 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867436 10.173448 7.452338 5.538416 42 H 11.070576 12.230835 13.938200 11.673725 9.567599 43 H 9.655052 11.096134 13.091492 11.582475 9.261809 44 H 5.956357 7.008666 8.972704 8.261509 6.070599 45 H 4.828826 5.473566 7.276877 6.600900 4.538068 46 H 5.804529 6.861501 8.438853 6.353899 4.009577 47 H 5.388516 6.969306 8.867973 7.527657 5.133018 48 H 6.710697 8.105679 9.918599 8.071357 5.681016 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523206 6.480504 6.127462 4.755513 4.377109 47 H 4.896289 6.911281 6.020668 4.916135 4.848292 48 H 3.518207 5.184330 4.622906 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991366135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2390 572. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000016 -0.000003005 -0.000001296 2 9 -0.000000987 -0.000001332 -0.000000275 3 9 0.000001087 0.000003000 0.000000946 4 8 0.000000429 0.000000894 0.000000236 5 7 -0.000002010 0.000000816 0.000000883 6 7 -0.000002110 0.000001418 0.000001217 7 7 -0.000003043 0.000002258 0.000001735 8 7 0.000000574 -0.000000940 -0.000000543 9 7 0.000001293 0.000001200 0.000000165 10 6 -0.000002686 0.000002241 0.000001810 11 6 -0.000002566 0.000001229 0.000001254 12 6 -0.000001473 -0.000000269 0.000000329 13 6 -0.000000050 0.000000010 0.000000008 14 6 0.000000538 -0.000001149 -0.000000644 15 6 0.000001914 -0.000000884 -0.000000940 16 6 0.000000483 -0.000001573 -0.000000772 17 6 0.000000211 -0.000002727 -0.000001188 18 6 0.000000467 -0.000001566 -0.000000785 19 6 0.000001061 0.000000792 -0.000000074 20 6 0.000000621 -0.000000963 -0.000000641 21 6 0.000000192 -0.000001529 -0.000000679 22 6 0.000000369 -0.000000976 -0.000000496 23 6 0.000000968 0.000000161 -0.000000226 24 6 0.000001397 0.000000718 -0.000000046 25 6 0.000001191 0.000000172 -0.000000264 26 6 0.000000006 0.000000427 0.000000183 27 6 0.000000507 0.000001551 0.000000503 28 6 0.000000594 0.000001913 0.000000648 29 6 0.000000105 0.000001250 0.000000492 30 6 -0.000000435 0.000000145 0.000000183 31 6 -0.000000456 -0.000000256 0.000000048 32 1 -0.000002858 0.000003006 0.000002102 33 1 -0.000002610 0.000000833 0.000001144 34 1 0.000000513 0.000000568 0.000000098 35 1 0.000000128 -0.000001769 -0.000000781 36 1 -0.000000012 -0.000003394 -0.000001426 37 1 -0.000000328 -0.000002373 -0.000000898 38 1 0.000000001 -0.000001376 -0.000000590 39 1 0.000001848 0.000001592 0.000000126 40 1 0.000001564 0.000000572 -0.000000207 41 1 0.000000900 0.000002098 0.000000615 42 1 0.000000162 0.000001592 0.000000613 43 1 -0.000000797 -0.000000433 0.000000046 44 1 -0.000001881 -0.000000922 0.000000168 45 1 -0.000001511 -0.000000588 0.000000176 46 1 0.000002317 -0.000000181 -0.000000754 47 1 0.000002351 -0.000001650 -0.000001374 48 1 0.000002008 -0.000000601 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 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 0.000000078 RMS 0.000000016 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 71 DE= -4.00D-11 DEPred=-5.10D-11 R= 7.84D-01 Trust test= 7.84D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00261 0.00316 0.00349 0.00689 Eigenvalues --- 0.00774 0.01000 0.01295 0.01389 0.01643 Eigenvalues --- 0.01731 0.01816 0.01913 0.02096 0.02103 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02202 Eigenvalues --- 0.02208 0.02213 0.02225 0.02234 0.02244 Eigenvalues --- 0.02265 0.02269 0.02281 0.02291 0.02401 Eigenvalues --- 0.02489 0.02632 0.02783 0.03583 0.04409 Eigenvalues --- 0.04746 0.04906 0.05145 0.05414 0.05560 Eigenvalues --- 0.05663 0.05864 0.05982 0.06732 0.07038 Eigenvalues --- 0.07896 0.08505 0.08750 0.09461 0.12764 Eigenvalues --- 0.14531 0.15583 0.15875 0.15969 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16008 Eigenvalues --- 0.16019 0.16030 0.16230 0.17517 0.17822 Eigenvalues --- 0.19054 0.19547 0.21628 0.21941 0.22043 Eigenvalues --- 0.22825 0.22935 0.23270 0.23621 0.24065 Eigenvalues --- 0.24640 0.24808 0.24878 0.24938 0.25113 Eigenvalues --- 0.25188 0.25430 0.25927 0.26010 0.27110 Eigenvalues --- 0.28242 0.29415 0.30089 0.30429 0.31164 Eigenvalues --- 0.33284 0.33882 0.34396 0.34525 0.34590 Eigenvalues --- 0.34655 0.34730 0.34938 0.35394 0.35491 Eigenvalues --- 0.35500 0.35524 0.35543 0.35583 0.35647 Eigenvalues --- 0.35810 0.35991 0.36201 0.36324 0.37543 Eigenvalues --- 0.39083 0.39323 0.40079 0.42494 0.42605 Eigenvalues --- 0.43106 0.43882 0.45825 0.46038 0.46532 Eigenvalues --- 0.46736 0.46995 0.47082 0.47428 0.47675 Eigenvalues --- 0.48041 0.49417 0.50221 0.50573 0.52623 Eigenvalues --- 0.53129 0.53606 0.54199 0.56142 0.60076 Eigenvalues --- 0.64981 0.68272 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.61596960D-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= 1.41093835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.101263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.946523 6.664025 2 9 0 -2.012784 10.802626 2.890062 3 9 0 2.348993 9.531858 -0.058552 4 8 0 1.107087 8.410643 4.440560 5 7 0 1.134650 11.169488 5.058017 6 7 0 2.181902 10.899880 5.862977 7 7 0 2.704158 12.552655 4.414228 8 7 0 -0.482827 7.355911 6.490466 9 7 0 3.712393 4.226325 12.040524 10 6 0 3.095860 11.753458 5.441917 11 6 0 1.464718 12.150900 4.199216 12 6 0 -0.086665 10.392502 5.137517 13 6 0 -0.045093 9.172603 4.181972 14 6 0 -1.330091 8.307373 4.365557 15 6 0 -1.303022 7.078771 3.446445 16 6 0 -1.462948 7.860289 5.798198 17 6 0 -2.194775 7.255457 8.035237 18 6 0 -0.875929 7.013141 7.769422 19 6 0 2.938009 4.699490 11.321372 20 6 0 0.107562 6.424892 8.696867 21 6 0 -0.142890 6.373014 10.074339 22 6 0 0.779665 5.805107 10.938676 23 6 0 1.975806 5.286769 10.428239 24 6 0 2.242417 5.340805 9.055908 25 6 0 1.310253 5.907798 8.199579 26 6 0 0.060308 9.664761 2.743497 27 6 0 1.174495 9.354239 1.964879 28 6 0 1.264610 9.844105 0.671038 29 6 0 0.284940 10.642503 0.103249 30 6 0 -0.831514 10.958373 0.871055 31 6 0 -0.921437 10.467663 2.162813 32 1 0 4.075734 11.805757 5.894758 33 1 0 0.778452 12.534919 3.456756 34 1 0 0.975855 7.977033 5.303246 35 1 0 -2.195563 8.927411 4.118245 36 1 0 -2.751328 7.050712 8.937702 37 1 0 -1.056938 6.793890 10.479188 38 1 0 0.584555 5.768064 12.004346 39 1 0 3.171460 4.937924 8.668708 40 1 0 1.505905 5.947202 7.134307 41 1 0 1.965226 8.737803 2.372439 42 1 0 0.398077 11.004587 -0.911450 43 1 0 -1.631134 11.579046 0.484333 44 1 0 -0.934607 11.038092 4.903027 45 1 0 -0.171756 10.052253 6.171082 46 1 0 -0.414820 6.478779 3.655073 47 1 0 -2.190645 6.464202 3.610631 48 1 0 -1.282568 7.385413 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827344 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455130 3.839395 5.507789 2.827231 0.000000 6 N 5.986250 5.142283 6.079796 3.061829 1.348105 7 N 7.641729 5.256921 5.408985 4.439323 2.188828 8 N 2.555538 5.213781 7.459462 2.800428 4.383093 9 N 9.343929 12.639475 13.281385 9.058454 10.178786 10 C 7.259303 5.789152 5.979003 4.016509 2.082005 11 C 6.584663 3.952815 5.076407 3.765059 1.345234 12 C 4.072715 2.988174 5.802781 2.416310 1.449703 13 C 4.022277 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723134 3.831504 5.624931 2.927588 5.027263 16 C 1.734242 4.173358 7.185162 2.958234 4.271555 17 C 1.717015 6.252068 9.557053 5.015820 5.938733 18 C 2.539577 6.281783 8.832963 4.119064 5.354379 19 C 8.188857 11.525867 12.377455 8.029354 9.183823 20 C 3.984578 7.574920 9.556915 4.801917 6.066905 21 C 4.696790 8.644756 10.902443 6.119954 7.057036 22 C 6.071796 9.876900 11.717102 7.008676 7.967732 23 C 6.755482 10.156655 11.319578 6.809227 8.009570 24 C 6.293522 9.271239 10.032430 5.658120 7.154287 25 C 4.977549 7.949395 9.077969 4.520591 6.130712 26 C 5.240608 2.369373 3.620390 2.355542 2.962333 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575643 4.072362 1.343759 4.035953 4.584660 29 C 7.801408 3.615453 2.349474 4.946654 5.054646 30 C 6.868294 2.344365 3.607595 4.794837 4.630445 31 C 5.548469 1.353561 4.062746 3.678909 3.619704 32 H 8.064171 6.863273 6.602587 4.738603 3.123292 33 H 6.733445 3.333613 4.882864 4.252707 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205795 35 H 2.834127 2.249060 6.201933 3.358337 4.123154 36 H 2.452944 7.155156 10.634940 6.079561 6.864190 37 H 4.417866 8.635881 11.407927 6.615280 7.303288 38 H 6.771312 10.731409 12.759032 8.029142 8.816432 39 H 7.120634 9.729536 9.896755 5.847962 7.484523 40 H 4.918393 7.346423 8.080704 3.672039 5.632147 41 H 6.582734 4.511761 2.586023 2.262866 3.716891 42 H 8.833867 4.506055 2.588907 5.989595 6.016999 43 H 7.290953 2.556563 4.508561 5.760934 5.360586 44 H 4.095578 2.295634 6.137429 3.359446 2.079209 45 H 3.531116 3.836344 6.740425 2.706479 2.047883 46 H 4.207359 4.672727 5.545355 2.581722 5.135354 47 H 3.480977 4.401452 6.594068 3.918220 5.940726 48 H 4.619061 3.528798 4.881747 3.306431 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478195 6.440014 0.000000 9 N 9.221758 11.335991 7.628717 0.000000 10 C 1.319547 1.359518 5.765836 10.028931 0.000000 11 C 2.201706 1.320548 5.659919 11.372645 2.088753 12 C 2.435184 3.602513 3.347880 10.005303 3.474669 13 C 3.281581 4.363150 2.970037 10.017045 4.256038 14 C 4.614917 5.856616 2.477574 10.049215 5.711663 15 C 5.708345 6.852554 3.164741 10.351281 6.721961 16 C 4.746393 6.426387 1.301641 8.885746 6.005533 17 C 6.095558 8.072890 2.308068 7.753231 7.412701 18 C 5.300152 7.400038 1.381214 6.860127 6.607798 19 C 8.295216 10.461144 6.488170 1.157900 9.184301 20 C 5.688527 7.914088 2.466488 5.385958 6.922300 21 C 6.605508 8.850452 3.731728 4.830875 7.803718 22 C 7.327052 9.581310 4.877033 3.508207 8.423894 23 C 7.238170 9.460017 5.082547 2.596101 8.242329 24 C 6.411067 8.588898 4.250776 3.508679 7.410223 25 C 5.580355 7.773415 2.869362 4.832234 6.705582 26 C 3.969614 4.256902 4.434586 11.373171 4.567132 27 C 4.312661 4.309181 5.217371 11.586848 4.640871 28 C 5.377018 4.839423 6.565849 12.915739 5.455308 29 C 6.069529 5.299607 7.224105 13.979031 6.134889 30 C 5.831242 5.253264 6.684092 13.810308 6.078585 31 C 4.848582 4.749843 5.348267 12.569641 5.342702 32 H 2.099577 2.151986 6.398162 9.764746 1.080719 33 H 3.230004 2.150677 6.133216 12.301293 3.149908 34 H 3.211057 4.971288 1.980665 8.182136 4.333017 35 H 5.108515 6.102234 3.321221 10.943795 6.143110 36 H 6.971857 8.971930 3.350852 7.706125 8.278040 37 H 6.975574 9.170221 4.068830 5.637081 8.198606 38 H 8.161094 10.398715 5.836389 3.487354 9.230225 39 H 6.663053 8.735164 4.893385 3.488284 7.541180 40 H 5.157739 7.243386 2.520724 5.648095 6.253379 41 H 4.111616 4.389535 4.986054 10.811008 4.449067 42 H 7.006131 6.006445 8.299228 14.989435 6.942918 43 H 6.627996 5.931842 7.431494 14.702426 6.852191 44 H 3.263930 3.971579 4.035161 10.905900 4.128779 45 H 2.520537 4.196358 2.732952 9.136651 3.755408 46 H 5.582467 6.869957 2.968743 9.613700 6.583306 47 H 6.623252 7.853287 3.464857 10.531716 7.699153 48 H 6.029777 6.830699 4.169712 11.309398 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826967 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483362 17 C 7.216115 4.762558 4.810845 3.914174 4.677976 18 C 6.679939 4.355450 4.268883 3.669823 4.344519 19 C 10.412455 8.933035 8.937487 8.922829 9.255366 20 C 7.406613 5.333726 5.287485 4.936682 5.475786 21 C 8.395561 6.366448 6.524358 6.143402 6.765573 22 C 9.282172 7.446353 7.594294 7.342908 7.879932 23 C 9.283224 7.636363 7.628865 7.537182 7.918802 24 C 8.400576 6.804267 6.608375 6.600207 6.859791 25 C 7.416407 5.607154 5.351362 5.237280 5.549114 26 C 3.205054 2.506499 1.523988 2.531164 3.006684 27 C 3.591351 3.568493 2.536906 3.623829 3.675715 28 C 4.220117 4.698522 3.806954 4.769013 4.684302 29 C 4.521513 5.054151 4.348047 5.121370 5.137974 30 C 4.215620 4.367803 3.843125 4.414513 4.680413 31 C 3.560051 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460523 5.181540 6.618164 7.567671 33 H 1.081516 2.857155 3.536854 4.810823 5.839708 34 H 4.345002 2.644032 1.931056 2.511130 3.073738 35 H 4.878022 2.762762 2.165340 1.093001 2.159957 36 H 8.138810 5.719213 5.868824 4.950113 5.679109 37 H 8.631012 6.513439 6.807131 6.304104 7.042811 38 H 10.121035 8.305980 8.554348 8.274361 8.861070 39 H 8.655424 7.268914 6.957695 7.080555 7.202516 40 H 6.863114 5.126806 4.639513 4.612945 4.771880 41 H 3.903441 3.820202 2.739498 3.875166 3.819336 42 H 5.345153 6.099150 5.430978 6.173195 6.107129 43 H 4.869463 5.044342 4.688180 5.085113 5.397615 44 H 2.736869 1.091228 2.188882 2.811069 4.234806 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000143 4.197922 2.769658 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774189 2.455055 2.421067 23 C 6.315482 5.195762 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236398 5.759128 10.320612 6.778023 27 C 4.886955 7.253007 6.586175 10.598143 7.418833 28 C 6.137008 8.538142 7.936203 11.945583 8.800211 29 C 6.574821 8.974269 8.560964 12.969367 9.574444 30 C 5.854363 8.178971 7.946968 12.751159 9.092725 31 C 4.506402 6.813591 6.585580 11.491143 7.752206 32 H 6.800959 8.037796 7.141604 9.013412 7.249270 33 H 5.688444 7.594425 7.199035 11.309723 8.077208 34 H 2.491258 4.247039 3.231132 7.128126 3.831414 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735071 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776132 4.027188 2.685653 4.597742 2.150615 41 H 4.925265 7.181243 6.338301 9.865987 6.985619 42 H 7.639987 10.041020 9.639102 13.994551 10.647900 43 H 6.488035 8.719361 8.630779 13.625226 9.850588 44 H 3.343488 5.070216 4.941650 9.816832 6.063082 45 H 2.571172 3.922977 3.505247 8.052838 4.428923 46 H 2.756832 4.791379 4.174450 8.554501 5.069070 47 H 2.695190 4.494802 4.396061 9.427239 5.581495 48 H 3.437664 5.711775 5.399369 10.229817 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038540 9.087099 9.049376 7.956426 6.741362 27 C 8.739940 9.658222 9.424164 8.217712 7.125158 28 C 10.121837 11.044142 10.792501 9.567751 8.495618 29 C 10.855147 11.876516 11.753652 10.587248 9.435002 30 C 10.305346 11.424055 11.462456 10.392205 9.154384 31 C 8.942289 10.082111 10.176097 9.154748 7.887671 32 H 8.048626 8.503704 8.213364 7.426273 6.909849 33 H 9.089023 10.063275 10.127729 9.233036 8.166757 34 H 5.156335 6.042666 5.873923 4.757766 3.575234 35 H 6.798049 8.069637 8.394678 7.545854 6.169773 36 H 2.924923 4.245391 5.261083 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328004 9.131631 8.763884 7.502345 6.511028 42 H 11.934475 12.946262 12.797313 11.611557 10.479513 43 H 11.012986 12.183744 12.307885 11.286804 10.016977 44 H 7.009440 8.170185 8.489770 7.732980 6.498198 45 H 5.364052 6.455494 6.741309 6.028946 4.846407 46 H 6.425894 7.411579 7.280918 6.125758 4.894327 47 H 6.780939 7.934569 8.076227 7.110913 5.798647 48 H 7.825970 8.926850 8.916371 7.805770 6.523896 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535156 5.465444 6.248020 7.018893 7.073665 33 H 3.043398 3.535431 3.903466 3.882113 3.429772 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742730 4.021997 4.969543 5.021417 4.065671 36 H 7.287436 8.326979 9.605651 10.008369 9.166586 37 H 8.326527 9.166686 10.530584 11.147761 10.474252 38 H 10.060934 10.677058 12.063186 12.864138 12.365060 39 H 8.193313 8.272426 9.574415 10.688373 10.633579 40 H 5.932049 6.200058 7.551021 8.542388 8.354860 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968064 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347716 3.694719 4.801080 5.517401 5.290666 47 H 4.007779 4.731277 5.657185 5.990697 5.435999 48 H 2.667944 3.178249 3.939115 4.281688 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378843 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961680 4.921668 0.000000 35 H 2.796334 7.125310 4.721911 3.516438 0.000000 36 H 7.805330 8.858823 8.519193 5.287649 5.201734 37 H 9.092693 8.513526 9.254330 5.685283 6.805143 38 H 11.009542 9.271954 10.903633 7.066639 8.938742 39 H 9.468712 7.461880 9.518680 5.038174 8.088736 40 H 7.144390 6.516377 7.579682 2.784591 5.628422 41 H 3.371822 5.125750 4.123380 3.185477 4.516188 42 H 3.388289 7.777629 4.644118 6.937029 6.028222 43 H 2.134511 7.867175 3.943995 6.556891 4.533769 44 H 2.798988 5.164916 2.695693 3.630444 2.580865 45 H 4.098879 4.603509 3.799222 2.525210 3.094383 46 H 4.288904 7.318331 6.175763 2.625875 3.062902 47 H 4.442383 8.544996 6.759646 3.896193 2.514974 48 H 3.112254 7.776648 5.646734 3.726843 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305016 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753315 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867449 10.173457 7.452321 5.538395 42 H 11.070577 12.230850 13.938211 11.673710 9.567583 43 H 9.655055 11.096150 13.091504 11.582461 9.261794 44 H 5.956365 7.008694 8.972724 8.261489 6.070574 45 H 4.828833 5.473596 7.276898 6.600878 4.538038 46 H 5.804528 6.861498 8.438852 6.353911 4.009592 47 H 5.388510 6.969294 8.867964 7.527671 5.133036 48 H 6.710694 8.105677 9.918599 8.071365 5.681026 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505844 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523203 6.480500 6.127457 4.755513 4.377110 47 H 4.896289 6.911281 6.020666 4.916135 4.848291 48 H 3.518209 5.184328 4.622902 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991048146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000013 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1107 589. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000076 -0.000003041 -0.000001290 2 9 -0.000000998 -0.000001322 -0.000000261 3 9 0.000001105 0.000003000 0.000000940 4 8 0.000000434 0.000000879 0.000000268 5 7 -0.000002083 0.000000647 0.000000927 6 7 -0.000002182 0.000001509 0.000001183 7 7 -0.000002869 0.000002227 0.000001859 8 7 0.000000604 -0.000000873 -0.000000649 9 7 0.000001284 0.000001214 0.000000151 10 6 -0.000002633 0.000002312 0.000001661 11 6 -0.000002572 0.000001246 0.000001371 12 6 -0.000001410 -0.000000293 0.000000287 13 6 -0.000000116 0.000000026 0.000000012 14 6 0.000000525 -0.000001119 -0.000000625 15 6 0.000001931 -0.000000860 -0.000000893 16 6 0.000000485 -0.000001609 -0.000000766 17 6 0.000000047 -0.000002708 -0.000001159 18 6 0.000000425 -0.000001527 -0.000000889 19 6 0.000000941 0.000000856 -0.000000187 20 6 0.000000626 -0.000000986 -0.000000519 21 6 0.000000169 -0.000001496 -0.000000589 22 6 0.000000562 -0.000001010 -0.000000549 23 6 0.000001005 0.000000129 -0.000000119 24 6 0.000001372 0.000000655 0.000000090 25 6 0.000001287 0.000000094 -0.000000335 26 6 -0.000000025 0.000000423 0.000000211 27 6 0.000000543 0.000001545 0.000000475 28 6 0.000000540 0.000001946 0.000000648 29 6 0.000000103 0.000001245 0.000000507 30 6 -0.000000404 0.000000129 0.000000164 31 6 -0.000000449 -0.000000251 0.000000029 32 1 -0.000002892 0.000002997 0.000002081 33 1 -0.000002670 0.000000863 0.000001087 34 1 0.000000522 0.000000570 0.000000079 35 1 0.000000136 -0.000001794 -0.000000788 36 1 0.000000027 -0.000003402 -0.000001426 37 1 -0.000000314 -0.000002323 -0.000000921 38 1 0.000000005 -0.000001333 -0.000000608 39 1 0.000001811 0.000001575 0.000000113 40 1 0.000001516 0.000000558 -0.000000236 41 1 0.000000910 0.000002092 0.000000622 42 1 0.000000163 0.000001587 0.000000628 43 1 -0.000000796 -0.000000433 0.000000052 44 1 -0.000001894 -0.000000911 0.000000145 45 1 -0.000001523 -0.000000587 0.000000198 46 1 0.000002318 -0.000000193 -0.000000759 47 1 0.000002344 -0.000001655 -0.000001378 48 1 0.000002011 -0.000000598 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000047 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 72 DE= 3.50D-11 DEPred=-3.10D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00264 0.00332 0.00449 0.00701 Eigenvalues --- 0.00781 0.01004 0.01280 0.01368 0.01647 Eigenvalues --- 0.01737 0.01816 0.01912 0.02095 0.02102 Eigenvalues --- 0.02151 0.02160 0.02194 0.02198 0.02202 Eigenvalues --- 0.02208 0.02212 0.02226 0.02234 0.02243 Eigenvalues --- 0.02265 0.02268 0.02275 0.02292 0.02399 Eigenvalues --- 0.02490 0.02638 0.02790 0.03588 0.04408 Eigenvalues --- 0.04751 0.04928 0.05120 0.05444 0.05557 Eigenvalues --- 0.05662 0.05831 0.05982 0.06727 0.07031 Eigenvalues --- 0.07896 0.08464 0.08757 0.09461 0.12751 Eigenvalues --- 0.14322 0.15532 0.15896 0.15968 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16024 0.16038 0.16240 0.17507 0.17784 Eigenvalues --- 0.19070 0.19695 0.21524 0.21876 0.22025 Eigenvalues --- 0.22833 0.22940 0.23326 0.23626 0.24071 Eigenvalues --- 0.24642 0.24789 0.24881 0.24936 0.25102 Eigenvalues --- 0.25212 0.25348 0.25921 0.26045 0.26900 Eigenvalues --- 0.28378 0.29406 0.30082 0.30411 0.31149 Eigenvalues --- 0.33279 0.33880 0.34309 0.34528 0.34581 Eigenvalues --- 0.34660 0.34734 0.34959 0.35398 0.35490 Eigenvalues --- 0.35498 0.35517 0.35545 0.35586 0.35636 Eigenvalues --- 0.35815 0.35990 0.36181 0.36328 0.37397 Eigenvalues --- 0.39123 0.39301 0.40114 0.42458 0.42587 Eigenvalues --- 0.43031 0.43844 0.45827 0.46010 0.46559 Eigenvalues --- 0.46750 0.46989 0.47088 0.47397 0.47685 Eigenvalues --- 0.48037 0.49379 0.50308 0.50597 0.52511 Eigenvalues --- 0.53075 0.53609 0.54217 0.56124 0.60041 Eigenvalues --- 0.65001 0.68392 1.30334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.95146749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36495242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49547 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 0.00000 0.00000 0.00001 0.00001 3.12100 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23395 -0.00000 0.00000 -0.00000 -0.00000 1.23395 D6 -0.88609 0.00000 0.00000 -0.00000 -0.00000 -0.88609 D7 -2.98415 -0.00000 0.00000 -0.00000 -0.00000 -2.98415 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 0.00001 0.00001 3.08454 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.979236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.946537 6.664024 2 9 0 -2.012789 10.802613 2.890060 3 9 0 2.349004 9.531883 -0.058547 4 8 0 1.107091 8.410645 4.440558 5 7 0 1.134639 11.169489 5.058019 6 7 0 2.181895 10.899882 5.862975 7 7 0 2.704134 12.552677 4.414243 8 7 0 -0.482824 7.355899 6.490459 9 7 0 3.712384 4.226311 12.040524 10 6 0 3.095844 11.753471 5.441922 11 6 0 1.464697 12.150914 4.199228 12 6 0 -0.086672 10.392496 5.137517 13 6 0 -0.045092 9.172599 4.181970 14 6 0 -1.330086 8.307361 4.365550 15 6 0 -1.303003 7.078757 3.446440 16 6 0 -1.462943 7.860281 5.798191 17 6 0 -2.194767 7.255475 8.035239 18 6 0 -0.875925 7.013142 7.769420 19 6 0 2.938002 4.699477 11.321372 20 6 0 0.107563 6.424890 8.696865 21 6 0 -0.142864 6.373064 10.074344 22 6 0 0.779688 5.805154 10.938681 23 6 0 1.975802 5.286760 10.428238 24 6 0 2.242389 5.340743 9.055900 25 6 0 1.310228 5.907740 8.199571 26 6 0 0.060310 9.664762 2.743497 27 6 0 1.174501 9.354250 1.964880 28 6 0 1.264616 9.844120 0.671041 29 6 0 0.284942 10.642513 0.103252 30 6 0 -0.831516 10.958373 0.871056 31 6 0 -0.921439 10.467659 2.162812 32 1 0 4.075719 11.805775 5.894761 33 1 0 0.778426 12.534933 3.456774 34 1 0 0.975862 7.977032 5.303244 35 1 0 -2.195560 8.927391 4.118232 36 1 0 -2.751318 7.050740 8.937707 37 1 0 -1.056891 6.793986 10.479196 38 1 0 0.584598 5.768153 12.004356 39 1 0 3.171411 4.937818 8.668696 40 1 0 1.505860 5.947105 7.134294 41 1 0 1.965236 8.737818 2.372440 42 1 0 0.398079 11.004600 -0.911446 43 1 0 -1.631139 11.579043 0.484334 44 1 0 -0.934617 11.038082 4.903028 45 1 0 -0.171761 10.052244 6.171081 46 1 0 -0.414802 6.478767 3.655077 47 1 0 -2.190626 6.464186 3.610618 48 1 0 -1.282540 7.385399 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827326 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661084 4.226016 4.800153 0.000000 5 N 5.455106 3.839394 5.507784 2.827232 0.000000 6 N 5.986230 5.142281 6.079784 3.061826 1.348105 7 N 7.641705 5.256921 5.408989 4.439332 2.188829 8 N 2.555538 5.213780 7.459466 2.800431 4.383097 9 N 9.343928 12.639476 13.281394 9.058459 10.178795 10 C 7.259281 5.789150 5.978995 4.016511 2.082005 11 C 6.584637 3.952815 5.076414 3.765068 1.345234 12 C 4.072691 2.988174 5.802779 2.416310 1.449703 13 C 4.022267 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882838 2.440517 3.840073 15 C 3.723148 3.831509 5.624936 2.927584 5.027263 16 C 1.734242 4.173353 7.185164 2.958234 4.271551 17 C 1.717015 6.252053 9.557052 5.015817 5.938711 18 C 2.539576 6.281775 8.832966 4.119064 5.354370 19 C 8.188856 11.525867 12.377464 8.029358 9.183831 20 C 3.984578 7.574915 9.556919 4.801920 6.066903 21 C 4.696792 8.644735 10.902431 6.119940 7.056998 22 C 6.071797 9.876883 11.717094 7.008665 7.967702 23 C 6.755481 10.156653 11.319585 6.809231 8.009576 24 C 6.293521 9.271253 10.032455 5.658143 7.154330 25 C 4.977547 7.949410 9.077994 4.520617 6.130757 26 C 5.240599 2.369372 3.620390 2.355542 2.962330 27 C 6.417430 3.621123 2.346331 2.650267 3.586668 28 C 7.575639 4.072363 1.343759 4.035953 4.584656 29 C 7.801400 3.615453 2.349474 4.946654 5.054642 30 C 6.868283 2.344365 3.607595 4.794837 4.630442 31 C 5.548456 1.353561 4.062747 3.678908 3.619702 32 H 8.064151 6.863271 6.602576 4.738604 3.123291 33 H 6.733416 3.333613 4.882879 4.252717 2.134317 34 H 4.167507 4.768584 5.749076 0.974407 3.205796 35 H 2.834124 2.249059 6.201932 3.358337 4.123158 36 H 2.452945 7.155139 10.634939 6.079557 6.864163 37 H 4.417869 8.635845 11.407902 6.615252 7.303218 38 H 6.771314 10.731384 12.759013 8.029122 8.816381 39 H 7.120631 9.729562 9.896795 5.847999 7.484594 40 H 4.918388 7.346452 8.080747 3.672092 5.632230 41 H 6.582733 4.511761 2.586023 2.262867 3.716887 42 H 8.833859 4.506055 2.588908 5.989595 6.016994 43 H 7.290940 2.556564 4.508560 5.760934 5.360584 44 H 4.095550 2.295635 6.137428 3.359446 2.079209 45 H 3.531091 3.836344 6.740423 2.706478 2.047883 46 H 4.207370 4.672735 5.545371 2.581722 5.135356 47 H 3.481002 4.401452 6.594071 3.918219 5.940726 48 H 4.619075 3.528807 4.881746 3.306420 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.478200 6.440022 0.000000 9 N 9.221771 11.336010 7.628717 0.000000 10 C 1.319547 1.359518 5.765843 10.028949 0.000000 11 C 2.201706 1.320549 5.659925 11.372658 2.088753 12 C 2.435185 3.602514 3.347881 10.005307 3.474669 13 C 3.281578 4.363155 2.970039 10.017049 4.256038 14 C 4.614917 5.856621 2.477574 10.049214 5.711665 15 C 5.708340 6.852561 3.164735 10.351272 6.721961 16 C 4.746390 6.426386 1.301641 8.885745 6.005532 17 C 6.095539 8.072868 2.308068 7.753230 7.412681 18 C 5.300145 7.400032 1.381214 6.860127 6.607792 19 C 8.295228 10.461160 6.488170 1.157901 9.184317 20 C 5.688527 7.914090 2.466488 5.385957 6.922302 21 C 6.605468 8.850410 3.731724 4.830875 7.803676 22 C 7.327021 9.581276 4.877031 3.508206 8.423861 23 C 7.238179 9.460029 5.082547 2.596100 8.242342 24 C 6.411120 8.588957 4.250779 3.508679 7.410284 25 C 5.580409 7.773472 2.869366 4.832234 6.705642 26 C 3.969608 4.256906 4.434588 11.373175 4.567130 27 C 4.312652 4.309187 5.217374 11.586855 4.640866 28 C 5.377007 4.839427 6.565852 12.915746 5.455302 29 C 6.069521 5.299610 7.224106 13.979037 6.134884 30 C 5.831237 5.253265 6.684093 13.810312 6.078581 31 C 4.848577 4.749844 5.348267 12.569643 5.342699 32 H 2.099577 2.151986 6.398169 9.764768 1.080719 33 H 3.230003 2.150677 6.133220 12.301304 3.149908 34 H 3.211054 4.971295 1.980669 8.182140 4.333019 35 H 5.108518 6.102239 3.321222 10.943796 6.143114 36 H 6.971833 8.971900 3.350852 7.706122 8.278013 37 H 6.975501 9.170141 4.068823 5.637081 8.198527 38 H 8.161039 10.398655 5.836385 3.487353 9.230165 39 H 6.663138 8.735261 4.893389 3.488284 7.541280 40 H 5.157836 7.243488 2.520731 5.648095 6.253484 41 H 4.111605 4.389542 4.986058 10.811016 4.449063 42 H 7.006122 6.006446 8.299229 14.989442 6.942912 43 H 6.627991 5.931841 7.431494 14.702430 6.852188 44 H 3.263930 3.971576 4.035162 10.905902 4.128778 45 H 2.520538 4.196357 2.732955 9.136654 3.755408 46 H 5.582464 6.869969 2.968733 9.613686 6.583309 47 H 6.623250 7.853293 3.464855 10.531711 7.699155 48 H 6.029768 6.830702 4.169705 11.309386 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339180 1.550144 0.000000 14 C 4.755142 2.547509 1.559983 0.000000 15 C 5.826975 3.914086 2.550984 1.534589 0.000000 16 C 5.434823 2.956810 2.518860 1.506650 2.483363 17 C 7.216092 4.762537 4.810837 3.914174 4.677985 18 C 6.679931 4.355441 4.268880 3.669822 4.344520 19 C 10.412467 8.933038 8.937490 8.922828 9.255357 20 C 7.406612 5.333722 5.287484 4.936682 5.475783 21 C 8.395522 6.366416 6.524341 6.143397 6.765577 22 C 9.282141 7.446328 7.594281 7.342904 7.879933 23 C 9.283232 7.636364 7.628867 7.537182 7.918795 24 C 8.400625 6.804297 6.608395 6.600210 6.859776 25 C 7.416456 5.607186 5.351384 5.237285 5.549100 26 C 3.205060 2.506498 1.523988 2.531165 3.006688 27 C 3.591359 3.568492 2.536906 3.623830 3.675719 28 C 4.220123 4.698521 3.806953 4.769015 4.684308 29 C 4.521518 5.054150 4.348047 5.121370 5.137980 30 C 4.215623 4.367802 3.843124 4.414513 4.680419 31 C 3.560054 3.090526 2.553852 3.112223 3.643892 32 H 3.132313 4.460524 5.181539 6.618165 7.567669 33 H 1.081516 2.857154 3.536860 4.810828 5.839718 34 H 4.345009 2.644032 1.931057 2.511131 3.073734 35 H 4.878027 2.762767 2.165342 1.093001 2.159957 36 H 8.138780 5.719188 5.868814 4.950113 5.679121 37 H 8.630937 6.513381 6.807099 6.304095 7.042821 38 H 10.120980 8.305940 8.554326 8.274355 8.861075 39 H 8.655505 7.268964 6.957727 7.080561 7.202496 40 H 6.863203 5.126868 4.639556 4.612953 4.771856 41 H 3.903450 3.820201 2.739498 3.875168 3.819338 42 H 5.345157 6.099148 5.430977 6.173195 6.107135 43 H 4.869464 5.044342 4.688180 5.085113 5.397621 44 H 2.736866 1.091228 2.188882 2.811071 4.234809 45 H 3.312192 1.091452 2.178620 2.765191 4.188676 46 H 6.000156 4.197924 2.769662 2.164779 1.091978 47 H 6.785774 4.710590 3.502179 2.169733 1.092029 48 H 5.787997 4.239837 2.811931 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715920 3.024385 2.501950 3.721251 1.401016 22 C 5.973071 4.402362 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539876 4.939261 3.765080 2.455089 2.421107 25 C 4.155661 3.758774 2.487209 3.722256 1.400410 26 C 3.861038 6.236391 5.759125 10.320615 6.778024 27 C 4.886955 7.253005 6.586176 10.598149 7.418836 28 C 6.137008 8.538139 7.936204 11.945589 8.800213 29 C 6.574820 8.974263 8.560962 12.969372 9.574445 30 C 5.854361 8.178962 7.946964 12.751162 9.092724 31 C 4.506398 6.813581 6.585575 11.491145 7.752205 32 H 6.800958 8.037777 7.141600 9.013432 7.249274 33 H 5.688440 7.594399 7.199025 11.309732 8.077205 34 H 2.491259 4.247037 3.231133 7.128129 3.831417 35 H 2.120782 4.258902 4.328621 9.803772 5.703576 36 H 3.488814 1.079868 2.209843 6.601413 2.936477 37 H 4.818057 2.735080 2.724640 4.588616 2.160761 38 H 6.861917 5.068618 4.649496 2.673397 3.405637 39 H 6.185291 5.879512 4.636442 2.673570 3.405780 40 H 3.776136 4.027180 2.685651 4.597742 2.150614 41 H 4.925267 7.181243 6.338303 9.865994 6.985624 42 H 7.639986 10.041014 9.639100 13.994557 10.647901 43 H 6.488032 8.719351 8.630775 13.625229 9.850586 44 H 3.343482 5.070192 4.941638 9.816834 6.063076 45 H 2.571168 3.922952 3.505235 8.052840 4.428917 46 H 2.756831 4.791385 4.174447 8.554487 5.069063 47 H 2.695195 4.494822 4.396069 9.427234 5.581499 48 H 3.437664 5.711784 5.399369 10.229806 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038524 9.087086 9.049379 7.956446 6.741384 27 C 8.739926 9.658212 9.424170 8.217735 7.125182 28 C 10.121824 11.044131 10.792507 9.567774 8.495641 29 C 10.855132 11.876504 11.753656 10.587269 9.435023 30 C 10.305329 11.424041 11.462458 10.392224 9.154403 31 C 8.942271 10.082096 10.176098 9.154765 7.887690 32 H 8.048584 8.503670 8.213380 7.426341 6.909913 33 H 9.088984 10.063243 10.127736 9.233080 8.166800 34 H 5.156322 6.042656 5.873926 4.757787 3.575259 35 H 6.798045 8.069634 8.394679 7.545860 6.169779 36 H 2.924930 4.245396 5.261080 5.279694 4.283392 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875590 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327993 9.131622 8.763891 7.502371 6.511054 42 H 11.934460 12.946250 12.797318 11.611578 10.479534 43 H 11.012968 12.183729 12.307886 11.286822 10.016995 44 H 7.009406 8.170159 8.489770 7.733006 6.498225 45 H 5.364015 6.455466 6.741309 6.028975 4.846439 46 H 6.425894 7.411576 7.280905 6.125737 4.894306 47 H 6.780957 7.934582 8.076224 7.110896 5.798629 48 H 7.825971 8.926848 8.916361 7.805754 6.523882 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535152 5.465437 6.248011 7.018885 7.073659 33 H 3.043409 3.535445 3.903481 3.882125 3.429780 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021414 4.065668 36 H 7.287428 8.326976 9.605647 10.008362 9.166575 37 H 8.326496 9.166659 10.530556 11.147731 10.474219 38 H 10.060912 10.677038 12.063165 12.864115 12.365037 39 H 8.193346 8.272463 9.574452 10.688408 10.633611 40 H 5.932089 6.200102 7.551063 8.542426 8.354895 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916490 4.968063 4.034077 45 H 3.457215 4.471213 5.688315 6.113555 5.417252 46 H 3.347726 3.694733 4.801095 5.517416 5.290679 47 H 4.007780 4.731279 5.657187 5.990699 5.436000 48 H 2.667944 3.178247 3.939115 4.281693 3.911770 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961681 4.921676 0.000000 35 H 2.796333 7.125313 4.721914 3.516440 0.000000 36 H 7.805318 8.858798 8.519160 5.287647 5.201733 37 H 9.092660 8.513445 9.254257 5.685258 6.805134 38 H 11.009518 9.271891 10.903579 7.066622 8.938737 39 H 9.468742 7.461991 9.518753 5.038206 8.088745 40 H 7.144425 6.516489 7.579762 2.784645 5.628432 41 H 3.371822 5.125743 4.123395 3.185478 4.516188 42 H 3.388289 7.777620 4.644129 6.937029 6.028219 43 H 2.134511 7.867170 3.943999 6.556891 4.533767 44 H 2.798988 5.164915 2.695686 3.630445 2.580871 45 H 4.098879 4.603510 3.799218 2.525210 3.094390 46 H 4.288915 7.318331 6.175780 2.625871 3.062903 47 H 4.442383 8.544996 6.759652 3.896194 2.514970 48 H 3.112260 7.776640 5.646744 3.726834 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305037 0.000000 38 H 4.709320 2.464332 0.000000 39 H 6.294086 4.960020 4.302056 0.000000 40 H 4.753301 4.298054 4.959663 2.479336 0.000000 41 H 8.258017 8.867425 10.173440 7.452361 5.538443 42 H 11.070570 12.230819 13.938189 11.673745 9.567621 43 H 9.655042 11.096116 13.091480 11.582492 9.261827 44 H 5.956336 7.008635 8.972683 8.261533 6.070628 45 H 4.828805 5.473532 7.276855 6.600926 4.538101 46 H 5.804536 6.861504 8.438853 6.353882 4.009558 47 H 5.388534 6.969325 8.867985 7.527641 5.132998 48 H 6.710706 8.105682 9.918600 8.071344 5.681004 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483774 5.965342 4.505845 0.000000 45 H 4.552378 7.168954 6.066300 1.778141 0.000000 46 H 3.523215 6.480515 6.127470 4.755517 4.377109 47 H 4.896292 6.911282 6.020667 4.916137 4.848293 48 H 3.518203 5.184333 4.622912 4.442631 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992148229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000022 0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000068 -0.000003045 -0.000001259 2 9 -0.000001045 -0.000001287 -0.000000250 3 9 0.000001060 0.000003007 0.000000941 4 8 0.000000574 0.000000914 0.000000256 5 7 -0.000002566 0.000000946 0.000001066 6 7 -0.000001879 0.000001345 0.000001192 7 7 -0.000002925 0.000001924 0.000001822 8 7 0.000000480 -0.000000877 -0.000000637 9 7 0.000001135 0.000001262 0.000000003 10 6 -0.000002591 0.000002583 0.000001763 11 6 -0.000002755 0.000000994 0.000001212 12 6 -0.000001053 -0.000000261 0.000000164 13 6 -0.000000378 -0.000000147 0.000000176 14 6 0.000000954 -0.000000837 -0.000000574 15 6 0.000001669 -0.000000865 -0.000000871 16 6 0.000000487 -0.000001768 -0.000000633 17 6 0.000000106 -0.000002776 -0.000001079 18 6 0.000000487 -0.000001508 -0.000000828 19 6 0.000001360 0.000000676 0.000000204 20 6 0.000000568 -0.000000954 -0.000000576 21 6 0.000000191 -0.000001518 -0.000000692 22 6 0.000000120 -0.000000896 -0.000000605 23 6 0.000001050 0.000000078 -0.000000124 24 6 0.000001211 0.000000897 -0.000000301 25 6 0.000001323 0.000000098 -0.000000326 26 6 0.000000150 0.000000401 -0.000000013 27 6 0.000000565 0.000001427 0.000000629 28 6 0.000000449 0.000002001 0.000000551 29 6 0.000000283 0.000001248 0.000000376 30 6 -0.000000417 0.000000088 0.000000357 31 6 -0.000000509 -0.000000174 -0.000000162 32 1 -0.000002856 0.000002987 0.000002128 33 1 -0.000002561 0.000000974 0.000001091 34 1 0.000000453 0.000000552 0.000000037 35 1 0.000000130 -0.000001725 -0.000000797 36 1 -0.000000008 -0.000003424 -0.000001428 37 1 -0.000000344 -0.000002392 -0.000000878 38 1 -0.000000022 -0.000001409 -0.000000522 39 1 0.000001938 0.000001589 0.000000118 40 1 0.000001602 0.000000602 -0.000000210 41 1 0.000000851 0.000002139 0.000000631 42 1 0.000000164 0.000001574 0.000000646 43 1 -0.000000853 -0.000000427 0.000000074 44 1 -0.000001973 -0.000000924 0.000000133 45 1 -0.000001546 -0.000000609 0.000000225 46 1 0.000002406 -0.000000156 -0.000000740 47 1 0.000002399 -0.000001667 -0.000001387 48 1 0.000002047 -0.000000662 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000089 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 73 DE= -1.46D-11 DEPred=-1.98D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00235 0.00288 0.00341 0.00701 Eigenvalues --- 0.00785 0.00993 0.01269 0.01439 0.01642 Eigenvalues --- 0.01730 0.01817 0.01910 0.02092 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02203 Eigenvalues --- 0.02207 0.02213 0.02226 0.02234 0.02243 Eigenvalues --- 0.02266 0.02269 0.02284 0.02292 0.02406 Eigenvalues --- 0.02489 0.02632 0.02793 0.03615 0.04402 Eigenvalues --- 0.04802 0.04884 0.05152 0.05424 0.05560 Eigenvalues --- 0.05663 0.05904 0.05994 0.06728 0.07047 Eigenvalues --- 0.07921 0.08464 0.08787 0.09471 0.12780 Eigenvalues --- 0.14212 0.15509 0.15901 0.15971 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16026 0.16066 0.16246 0.17444 0.17820 Eigenvalues --- 0.19014 0.19849 0.21592 0.21822 0.22032 Eigenvalues --- 0.22687 0.22943 0.23289 0.23643 0.24040 Eigenvalues --- 0.24648 0.24793 0.24884 0.24915 0.25086 Eigenvalues --- 0.25187 0.25493 0.25928 0.26107 0.26688 Eigenvalues --- 0.28438 0.29402 0.30063 0.30385 0.31140 Eigenvalues --- 0.33308 0.33907 0.34341 0.34529 0.34597 Eigenvalues --- 0.34662 0.34735 0.34963 0.35399 0.35491 Eigenvalues --- 0.35503 0.35524 0.35546 0.35590 0.35642 Eigenvalues --- 0.35817 0.35992 0.36180 0.36374 0.37642 Eigenvalues --- 0.39106 0.39359 0.40269 0.42529 0.42626 Eigenvalues --- 0.43009 0.43853 0.45824 0.45996 0.46562 Eigenvalues --- 0.46682 0.46993 0.47087 0.47417 0.47701 Eigenvalues --- 0.48044 0.49357 0.50282 0.50845 0.52510 Eigenvalues --- 0.53027 0.53602 0.54209 0.56139 0.60065 Eigenvalues --- 0.65037 0.68421 1.30425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.45108289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41371 0.58629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.169420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.946517 6.664022 2 9 0 -2.012786 10.802623 2.890061 3 9 0 2.348997 9.531868 -0.058549 4 8 0 1.107087 8.410644 4.440559 5 7 0 1.134645 11.169487 5.058020 6 7 0 2.181898 10.899877 5.862980 7 7 0 2.704153 12.552656 4.414236 8 7 0 -0.482826 7.355908 6.490463 9 7 0 3.712393 4.226329 12.040524 10 6 0 3.095856 11.753456 5.441921 11 6 0 1.464713 12.150903 4.199222 12 6 0 -0.086669 10.392500 5.137517 13 6 0 -0.045094 9.172602 4.181972 14 6 0 -1.330091 8.307370 4.365554 15 6 0 -1.303017 7.078768 3.446442 16 6 0 -1.462948 7.860284 5.798194 17 6 0 -2.194775 7.255454 8.035234 18 6 0 -0.875929 7.013138 7.769420 19 6 0 2.938010 4.699493 11.321372 20 6 0 0.107562 6.424891 8.696865 21 6 0 -0.142878 6.373038 10.074340 22 6 0 0.779677 5.805132 10.938678 23 6 0 1.975806 5.286771 10.428239 24 6 0 2.242406 5.340782 9.055904 25 6 0 1.310242 5.907774 8.199575 26 6 0 0.060308 9.664762 2.743497 27 6 0 1.174497 9.354244 1.964880 28 6 0 1.264612 9.844112 0.671040 29 6 0 0.284942 10.642508 0.103251 30 6 0 -0.831514 10.958375 0.871056 31 6 0 -0.921438 10.467663 2.162813 32 1 0 4.075730 11.805754 5.894762 33 1 0 0.778447 12.534923 3.456764 34 1 0 0.975856 7.977033 5.303246 35 1 0 -2.195563 8.927406 4.118241 36 1 0 -2.751328 7.050707 8.937699 37 1 0 -1.056917 6.793934 10.479190 38 1 0 0.584576 5.768109 12.004350 39 1 0 3.171440 4.937882 8.668703 40 1 0 1.505885 5.947159 7.134300 41 1 0 1.965229 8.737809 2.372440 42 1 0 0.398079 11.004594 -0.911448 43 1 0 -1.631135 11.579047 0.484334 44 1 0 -0.934611 11.038090 4.903026 45 1 0 -0.171761 10.052250 6.171082 46 1 0 -0.414815 6.478777 3.655071 47 1 0 -2.190640 6.464197 3.610625 48 1 0 -1.282562 7.385411 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827343 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455127 3.839395 5.507788 2.827231 0.000000 6 N 5.986248 5.142283 6.079792 3.061826 1.348105 7 N 7.641726 5.256923 5.408983 4.439322 2.188829 8 N 2.555538 5.213781 7.459462 2.800428 4.383092 9 N 9.343928 12.639474 13.281384 9.058454 10.178782 10 C 7.259300 5.789153 5.978999 4.016506 2.082005 11 C 6.584660 3.952816 5.076408 3.765060 1.345234 12 C 4.072713 2.988174 5.802780 2.416310 1.449702 13 C 4.022276 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723135 3.831505 5.624933 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958234 4.271554 17 C 1.717015 6.252066 9.557053 5.015820 5.938729 18 C 2.539576 6.281781 8.832963 4.119064 5.354375 19 C 8.188856 11.525866 12.377455 8.029353 9.183819 20 C 3.984578 7.574918 9.556915 4.801917 6.066901 21 C 4.696791 8.644747 10.902435 6.119946 7.057015 22 C 6.071796 9.876892 11.717095 7.008668 7.967712 23 C 6.755481 10.156653 11.319577 6.809226 8.009566 24 C 6.293521 9.271245 10.032438 5.658128 7.154300 25 C 4.977548 7.949402 9.077978 4.520600 6.130728 26 C 5.240607 2.369373 3.620390 2.355542 2.962333 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575643 4.072362 1.343759 4.035953 4.584660 29 C 7.801407 3.615453 2.349474 4.946654 5.054646 30 C 6.868294 2.344365 3.607594 4.794837 4.630445 31 C 5.548468 1.353561 4.062746 3.678909 3.619705 32 H 8.064168 6.863273 6.602581 4.738599 3.123292 33 H 6.733443 3.333616 4.882868 4.252709 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205794 35 H 2.834127 2.249060 6.201933 3.358337 4.123154 36 H 2.452945 7.155155 10.634940 6.079561 6.864185 37 H 4.417867 8.635864 11.407913 6.615265 7.303252 38 H 6.771313 10.731397 12.759020 8.029131 8.816403 39 H 7.120632 9.729547 9.896769 5.847976 7.484548 40 H 4.918390 7.346437 8.080721 3.672061 5.632181 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833866 4.506055 2.588907 5.989595 6.016999 43 H 7.290952 2.556563 4.508561 5.760934 5.360586 44 H 4.095577 2.295633 6.137427 3.359446 2.079209 45 H 3.531112 3.836343 6.740425 2.706480 2.047883 46 H 4.207360 4.672728 5.545357 2.581722 5.135353 47 H 3.480980 4.401452 6.594069 3.918220 5.940726 48 H 4.619063 3.528799 4.881747 3.306429 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478192 6.440012 0.000000 9 N 9.221752 11.335985 7.628717 0.000000 10 C 1.319548 1.359518 5.765833 10.028924 0.000000 11 C 2.201706 1.320549 5.659917 11.372640 2.088753 12 C 2.435184 3.602513 3.347879 10.005301 3.474669 13 C 3.281579 4.363150 2.970036 10.017044 4.256036 14 C 4.614915 5.856616 2.477574 10.049214 5.711662 15 C 5.708342 6.852554 3.164741 10.351281 6.721959 16 C 4.746391 6.426386 1.301641 8.885745 6.005532 17 C 6.095554 8.072886 2.308068 7.753231 7.412696 18 C 5.300147 7.400034 1.381214 6.860127 6.607793 19 C 8.295211 10.461138 6.488170 1.157900 9.184294 20 C 5.688522 7.914083 2.466488 5.385958 6.922295 21 C 6.605484 8.850427 3.731726 4.830875 7.803692 22 C 7.327030 9.581286 4.877032 3.508206 8.423869 23 C 7.238164 9.460011 5.082547 2.596100 8.242323 24 C 6.411081 8.588913 4.250778 3.508679 7.410239 25 C 5.580372 7.773432 2.869364 4.832233 6.705600 26 C 3.969612 4.256902 4.434586 11.373170 4.567130 27 C 4.312658 4.309180 5.217371 11.586847 4.640868 28 C 5.377015 4.839422 6.565849 12.915738 5.455305 29 C 6.069527 5.299608 7.224105 13.979030 6.134887 30 C 5.831241 5.253265 6.684092 13.810306 6.078585 31 C 4.848581 4.749843 5.348266 12.569639 5.342702 32 H 2.099577 2.151986 6.398158 9.764738 1.080719 33 H 3.230004 2.150677 6.133215 12.301289 3.149908 34 H 3.211053 4.971286 1.980665 8.182135 4.333013 35 H 5.108515 6.102235 3.321221 10.943795 6.143110 36 H 6.971852 8.971925 3.350852 7.706123 8.278035 37 H 6.975535 9.170180 4.068826 5.637081 8.198565 38 H 8.161060 10.398679 5.836386 3.487354 9.230188 39 H 6.663082 8.735195 4.893388 3.488283 7.541212 40 H 5.157777 7.243424 2.520729 5.648095 6.253418 41 H 4.111612 4.389533 4.986054 10.811008 4.449062 42 H 7.006129 6.006445 8.299228 14.989434 6.942917 43 H 6.627995 5.931843 7.431494 14.702425 6.852192 44 H 3.263930 3.971578 4.035161 10.905898 4.128779 45 H 2.520538 4.196359 2.732952 9.136650 3.755409 46 H 5.582464 6.869956 2.968743 9.613699 6.583303 47 H 6.623250 7.853287 3.464857 10.531716 7.699151 48 H 6.029774 6.830699 4.169711 11.309397 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956815 2.518861 1.506650 2.483362 17 C 7.216111 4.762555 4.810844 3.914174 4.677977 18 C 6.679935 4.355448 4.268882 3.669823 4.344520 19 C 10.412451 8.933033 8.937486 8.922828 9.255366 20 C 7.406609 5.333723 5.287484 4.936682 5.475787 21 C 8.395539 6.366432 6.524349 6.143399 6.765576 22 C 9.282152 7.446339 7.594286 7.342906 7.879934 23 C 9.283219 7.636361 7.628864 7.537182 7.918802 24 C 8.400590 6.804278 6.608382 6.600209 6.859788 25 C 7.416424 5.607167 5.351371 5.237283 5.549110 26 C 3.205056 2.506499 1.523988 2.531164 3.006685 27 C 3.591352 3.568493 2.536906 3.623829 3.675716 28 C 4.220118 4.698522 3.806954 4.769014 4.684303 29 C 4.521515 5.054151 4.348047 5.121370 5.137975 30 C 4.215622 4.367803 3.843124 4.414513 4.680414 31 C 3.560053 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460523 5.181537 6.618162 7.567668 33 H 1.081516 2.857155 3.536856 4.810825 5.839711 34 H 4.345002 2.644032 1.931057 2.511131 3.073738 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138805 5.719210 5.868823 4.950113 5.679111 37 H 8.630975 6.513412 6.807114 6.304099 7.042816 38 H 10.121003 8.305959 8.554335 8.274358 8.861074 39 H 8.655451 7.268934 6.957708 7.080559 7.202512 40 H 6.863148 5.126834 4.639532 4.612950 4.771873 41 H 3.903442 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099149 5.430978 6.173195 6.107130 43 H 4.869465 5.044342 4.688180 5.085113 5.397616 44 H 2.736868 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188675 46 H 6.000144 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715921 3.024383 2.501949 3.721251 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758776 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759127 10.320611 6.778023 27 C 4.886955 7.253007 6.586175 10.598143 7.418833 28 C 6.137008 8.538142 7.936203 11.945582 8.800210 29 C 6.574821 8.974269 8.560963 12.969366 9.574444 30 C 5.854363 8.178970 7.946967 12.751158 9.092724 31 C 4.506402 6.813590 6.585579 11.491142 7.752205 32 H 6.800957 8.037791 7.141599 9.013405 7.249264 33 H 5.688444 7.594421 7.199032 11.309719 8.077205 34 H 2.491258 4.247039 3.231132 7.128125 3.831414 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818059 2.735076 2.724640 4.588616 2.160761 38 H 6.861918 5.068616 4.649495 2.673397 3.405637 39 H 6.185289 5.879514 4.636442 2.673570 3.405780 40 H 3.776135 4.027183 2.685652 4.597742 2.150615 41 H 4.925265 7.181243 6.338301 9.865986 6.985619 42 H 7.639987 10.041019 9.639101 13.994550 10.647899 43 H 6.488035 8.719360 8.630778 13.625225 9.850587 44 H 3.343488 5.070214 4.941648 9.816831 6.063080 45 H 2.571171 3.922973 3.505244 8.052836 4.428920 46 H 2.756832 4.791380 4.174450 8.554500 5.069070 47 H 2.695190 4.494805 4.396063 9.427240 5.581497 48 H 3.437664 5.711777 5.399370 10.229817 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038532 9.087091 9.049375 7.956434 6.741371 27 C 8.739932 9.658215 9.424164 8.217720 7.125166 28 C 10.121829 11.044134 10.792501 9.567758 8.495627 29 C 10.855139 11.876509 11.753652 10.587255 9.435010 30 C 10.305337 11.424047 11.462455 10.392212 9.154391 31 C 8.942280 10.082103 10.176096 9.154754 7.887679 32 H 8.048598 8.503677 8.213357 7.426289 6.909867 33 H 9.089003 10.063256 10.127726 9.233050 8.166772 34 H 5.156327 6.042659 5.873922 4.757774 3.575244 35 H 6.798046 8.069635 8.394678 7.545857 6.169776 36 H 2.924927 4.245394 5.261081 5.279696 4.283395 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327996 9.131624 8.763884 7.502353 6.511037 42 H 11.934466 12.946254 12.797313 11.611564 10.479521 43 H 11.012977 12.183736 12.307884 11.286810 10.016985 44 H 7.009425 8.170173 8.489768 7.732991 6.498211 45 H 5.364034 6.455479 6.741307 6.028958 4.846421 46 H 6.425897 7.411582 7.280917 6.125754 4.894322 47 H 6.780947 7.934576 8.076228 7.110908 5.798641 48 H 7.825972 8.926852 8.916370 7.805767 6.523894 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535154 5.465439 6.248015 7.018890 7.073663 33 H 3.043402 3.535434 3.903471 3.882117 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065671 36 H 7.287435 8.326979 9.605651 10.008369 9.166585 37 H 8.326512 9.166672 10.530569 11.147746 10.474236 38 H 10.060922 10.677046 12.063174 12.864125 12.365048 39 H 8.193326 8.272440 9.574429 10.688386 10.633592 40 H 5.932066 6.200076 7.551038 8.542404 8.354875 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417251 46 H 3.347717 3.694721 4.801082 5.517403 5.290668 47 H 4.007779 4.731278 5.657185 5.990698 5.436000 48 H 2.667944 3.178249 3.939115 4.281690 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961675 4.921669 0.000000 35 H 2.796334 7.125309 4.721914 3.516439 0.000000 36 H 7.805329 8.858818 8.519189 5.287648 5.201735 37 H 9.092677 8.513483 9.254295 5.685269 6.805137 38 H 11.009529 9.271914 10.903604 7.066629 8.938738 39 H 9.468724 7.461914 9.518705 5.038187 8.088741 40 H 7.144406 6.516417 7.579714 2.784614 5.628428 41 H 3.371822 5.125744 4.123383 3.185477 4.516188 42 H 3.388289 7.777626 4.644122 6.937029 6.028222 43 H 2.134511 7.867174 3.943999 6.556891 4.533769 44 H 2.798987 5.164917 2.695691 3.630445 2.580867 45 H 4.098878 4.603511 3.799221 2.525211 3.094383 46 H 4.288905 7.318326 6.175767 2.625874 3.062902 47 H 4.442383 8.544993 6.759649 3.896194 2.514974 48 H 3.112255 7.776644 5.646738 3.726842 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305029 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753307 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867436 10.173446 7.452336 5.538414 42 H 11.070577 12.230834 13.938199 11.673723 9.567598 43 H 9.655054 11.096134 13.091491 11.582474 9.261809 44 H 5.956363 7.008668 8.972704 8.261507 6.070599 45 H 4.828829 5.473566 7.276876 6.600899 4.538067 46 H 5.804529 6.861503 8.438857 6.353904 4.009582 47 H 5.388513 6.969307 8.867975 7.527661 5.133021 48 H 6.710696 8.105680 9.918601 8.071361 5.681020 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523205 6.480502 6.127459 4.755513 4.377110 47 H 4.896290 6.911281 6.020667 4.916136 4.848291 48 H 3.518209 5.184329 4.622904 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992468338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000003 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000188 -0.000003014 -0.000001295 2 9 -0.000000997 -0.000001342 -0.000000274 3 9 0.000001075 0.000003012 0.000000952 4 8 0.000000464 0.000000887 0.000000212 5 7 -0.000002030 0.000000817 0.000000870 6 7 -0.000001968 0.000001345 0.000001289 7 7 -0.000003125 0.000002207 0.000001828 8 7 0.000000709 -0.000001014 -0.000000566 9 7 0.000001265 0.000001211 0.000000145 10 6 -0.000002733 0.000002292 0.000001752 11 6 -0.000002475 0.000001349 0.000001151 12 6 -0.000001552 -0.000000329 0.000000308 13 6 -0.000000048 0.000000006 0.000000027 14 6 0.000000565 -0.000001188 -0.000000599 15 6 0.000001903 -0.000000873 -0.000000931 16 6 0.000000175 -0.000001437 -0.000000932 17 6 0.000000244 -0.000002690 -0.000001261 18 6 0.000000336 -0.000001633 -0.000000468 19 6 0.000001252 0.000000680 0.000000093 20 6 0.000000627 -0.000000950 -0.000000647 21 6 0.000000197 -0.000001489 -0.000000728 22 6 0.000000267 -0.000000905 -0.000000491 23 6 0.000000885 0.000000203 -0.000000283 24 6 0.000001388 0.000000710 -0.000000172 25 6 0.000001169 0.000000151 -0.000000253 26 6 0.000000007 0.000000417 0.000000179 27 6 0.000000558 0.000001539 0.000000465 28 6 0.000000590 0.000001908 0.000000671 29 6 0.000000118 0.000001253 0.000000480 30 6 -0.000000416 0.000000147 0.000000159 31 6 -0.000000509 -0.000000223 0.000000053 32 1 -0.000002880 0.000003002 0.000002101 33 1 -0.000002615 0.000000827 0.000001150 34 1 0.000000502 0.000000571 0.000000106 35 1 0.000000134 -0.000001770 -0.000000781 36 1 0.000000033 -0.000003388 -0.000001449 37 1 -0.000000306 -0.000002353 -0.000000896 38 1 0.000000017 -0.000001362 -0.000000562 39 1 0.000001862 0.000001557 0.000000122 40 1 0.000001561 0.000000554 -0.000000230 41 1 0.000000894 0.000002103 0.000000621 42 1 0.000000159 0.000001589 0.000000621 43 1 -0.000000803 -0.000000437 0.000000050 44 1 -0.000001893 -0.000000915 0.000000167 45 1 -0.000001494 -0.000000587 0.000000214 46 1 0.000002328 -0.000000188 -0.000000754 47 1 0.000002359 -0.000001642 -0.000001378 48 1 0.000002014 -0.000000607 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 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 0.000000197 RMS 0.000000046 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 74 DE= 4.18D-11 DEPred=-3.17D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00255 0.00334 0.00416 0.00704 Eigenvalues --- 0.00784 0.01010 0.01290 0.01362 0.01646 Eigenvalues --- 0.01732 0.01816 0.01913 0.02098 0.02105 Eigenvalues --- 0.02152 0.02160 0.02194 0.02197 0.02202 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02243 Eigenvalues --- 0.02266 0.02269 0.02275 0.02292 0.02411 Eigenvalues --- 0.02490 0.02637 0.02792 0.03581 0.04411 Eigenvalues --- 0.04745 0.04931 0.05132 0.05442 0.05572 Eigenvalues --- 0.05662 0.05832 0.05991 0.06744 0.07028 Eigenvalues --- 0.07914 0.08497 0.08777 0.09463 0.12767 Eigenvalues --- 0.14596 0.15575 0.15878 0.15969 0.15986 Eigenvalues --- 0.15999 0.16003 0.16004 0.16007 0.16008 Eigenvalues --- 0.16021 0.16042 0.16224 0.17553 0.17804 Eigenvalues --- 0.19142 0.19607 0.21587 0.21964 0.22036 Eigenvalues --- 0.22928 0.22970 0.23361 0.23609 0.24079 Eigenvalues --- 0.24642 0.24815 0.24919 0.24935 0.25092 Eigenvalues --- 0.25209 0.25492 0.25934 0.26043 0.27028 Eigenvalues --- 0.28306 0.29426 0.30101 0.30465 0.31140 Eigenvalues --- 0.33285 0.33871 0.34406 0.34530 0.34612 Eigenvalues --- 0.34653 0.34732 0.34942 0.35392 0.35491 Eigenvalues --- 0.35496 0.35521 0.35544 0.35585 0.35651 Eigenvalues --- 0.35814 0.36001 0.36177 0.36357 0.37486 Eigenvalues --- 0.39115 0.39331 0.40188 0.42519 0.42622 Eigenvalues --- 0.43094 0.43869 0.45824 0.46024 0.46548 Eigenvalues --- 0.46713 0.47005 0.47180 0.47396 0.47676 Eigenvalues --- 0.48034 0.49390 0.50205 0.50486 0.52742 Eigenvalues --- 0.53139 0.53628 0.54245 0.56123 0.60067 Eigenvalues --- 0.64933 0.68357 1.30360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.57958733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62205 0.37795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49547 R13 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0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 -0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 -0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 -0.00000 0.00000 0.02591 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D111 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.607570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.946541 6.664030 2 9 0 -2.012787 10.802617 2.890058 3 9 0 2.349002 9.531867 -0.058547 4 8 0 1.107091 8.410649 4.440563 5 7 0 1.134641 11.169496 5.058015 6 7 0 2.181896 10.899893 5.862974 7 7 0 2.704141 12.552672 4.414225 8 7 0 -0.482825 7.355905 6.490464 9 7 0 3.712384 4.226300 12.040519 10 6 0 3.095848 11.753476 5.441913 11 6 0 1.464703 12.150910 4.199214 12 6 0 -0.086670 10.392503 5.137516 13 6 0 -0.045092 9.172604 4.181973 14 6 0 -1.330087 8.307369 4.365556 15 6 0 -1.303009 7.078764 3.446448 16 6 0 -1.462945 7.860288 5.798198 17 6 0 -2.194769 7.255474 8.035243 18 6 0 -0.875926 7.013144 7.769424 19 6 0 2.938003 4.699470 11.321369 20 6 0 0.107562 6.424890 8.696868 21 6 0 -0.142878 6.373033 10.074342 22 6 0 0.779675 5.805121 10.938678 23 6 0 1.975802 5.286756 10.428237 24 6 0 2.242401 5.340770 9.055902 25 6 0 1.310240 5.907769 8.199575 26 6 0 0.060310 9.664761 2.743497 27 6 0 1.174500 9.354244 1.964882 28 6 0 1.264615 9.844110 0.671041 29 6 0 0.284943 10.642503 0.103249 30 6 0 -0.831513 10.958368 0.871053 31 6 0 -0.921438 10.467659 2.162811 32 1 0 4.075722 11.805782 5.894753 33 1 0 0.778434 12.534925 3.456755 34 1 0 0.975859 7.977035 5.303248 35 1 0 -2.195560 8.927402 4.118240 36 1 0 -2.751321 7.050737 8.937710 37 1 0 -1.056915 6.793931 10.479194 38 1 0 0.584573 5.768095 12.004350 39 1 0 3.171434 4.937868 8.668700 40 1 0 1.505883 5.947157 7.134301 41 1 0 1.965234 8.737812 2.372444 42 1 0 0.398080 11.004587 -0.911450 43 1 0 -1.631136 11.579038 0.484329 44 1 0 -0.934615 11.038088 4.903026 45 1 0 -0.171758 10.052254 6.171082 46 1 0 -0.414806 6.478776 3.655081 47 1 0 -2.190630 6.464193 3.610632 48 1 0 -1.282552 7.385403 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827334 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661085 4.226016 4.800152 0.000000 5 N 5.455114 3.839393 5.507786 2.827232 0.000000 6 N 5.986237 5.142281 6.079789 3.061829 1.348105 7 N 7.641712 5.256917 5.408981 4.439326 2.188828 8 N 2.555538 5.213783 7.459464 2.800431 4.383101 9 N 9.343929 12.639480 13.281387 9.058458 10.178806 10 C 7.259289 5.789149 5.978996 4.016510 2.082005 11 C 6.584645 3.952811 5.076406 3.765062 1.345234 12 C 4.072698 2.988175 5.802780 2.416310 1.449703 13 C 4.022270 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723144 3.831506 5.624934 2.927586 5.027263 16 C 1.734242 4.173356 7.185163 2.958234 4.271554 17 C 1.717015 6.252061 9.557053 5.015818 5.938722 18 C 2.539576 6.281781 8.832964 4.119065 5.354379 19 C 8.188856 11.525872 12.377458 8.029357 9.183841 20 C 3.984578 7.574920 9.556916 4.801919 6.066912 21 C 4.696791 8.644751 10.902437 6.119949 7.057028 22 C 6.071796 9.876897 11.717098 7.008672 7.967730 23 C 6.755481 10.156658 11.319580 6.809230 8.009586 24 C 6.293522 9.271248 10.032440 5.658131 7.154319 25 C 4.977548 7.949404 9.077979 4.520603 6.130743 26 C 5.240603 2.369373 3.620390 2.355542 2.962331 27 C 6.417431 3.621123 2.346331 2.650267 3.586670 28 C 7.575641 4.072362 1.343759 4.035953 4.584658 29 C 7.801404 3.615453 2.349474 4.946655 5.054643 30 C 6.868288 2.344365 3.607594 4.794837 4.630442 31 C 5.548462 1.353561 4.062746 3.678909 3.619702 32 H 8.064158 6.863270 6.602578 4.738604 3.123291 33 H 6.733425 3.333609 4.882867 4.252711 2.134318 34 H 4.167506 4.768585 5.749076 0.974407 3.205800 35 H 2.834126 2.249059 6.201932 3.358337 4.123154 36 H 2.452945 7.155148 10.634940 6.079559 6.864176 37 H 4.417867 8.635870 11.407916 6.615268 7.303264 38 H 6.771313 10.731403 12.759023 8.029134 8.816421 39 H 7.120633 9.729549 9.896770 5.847979 7.484568 40 H 4.918390 7.346436 8.080721 3.672064 5.632194 41 H 6.582733 4.511761 2.586023 2.262866 3.716889 42 H 8.833863 4.506055 2.588907 5.989595 6.016995 43 H 7.290946 2.556563 4.508561 5.760934 5.360583 44 H 4.095557 2.295635 6.137430 3.359446 2.079209 45 H 3.531099 3.836346 6.740423 2.706477 2.047883 46 H 4.207369 4.672730 5.545361 2.581721 5.135354 47 H 3.480994 4.401452 6.594070 3.918219 5.940726 48 H 4.619071 3.528802 4.881748 3.306427 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478206 6.440023 0.000000 9 N 9.221784 11.336021 7.628717 0.000000 10 C 1.319547 1.359518 5.765847 10.028963 0.000000 11 C 2.201706 1.320548 5.659926 11.372668 2.088753 12 C 2.435184 3.602513 3.347885 10.005314 3.474669 13 C 3.281580 4.363150 2.970040 10.017050 4.256038 14 C 4.614917 5.856616 2.477573 10.049213 5.711663 15 C 5.708344 6.852555 3.164735 10.351269 6.721961 16 C 4.746394 6.426386 1.301641 8.885746 6.005534 17 C 6.095550 8.072879 2.308068 7.753231 7.412693 18 C 5.300155 7.400041 1.381214 6.860127 6.607802 19 C 8.295240 10.461171 6.488170 1.157900 9.184330 20 C 5.688538 7.914099 2.466488 5.385958 6.922313 21 C 6.605502 8.850445 3.731727 4.830875 7.803712 22 C 7.327053 9.581310 4.877032 3.508207 8.423896 23 C 7.238191 9.460039 5.082547 2.596101 8.242354 24 C 6.411108 8.588940 4.250777 3.508679 7.410269 25 C 5.580394 7.773453 2.869363 4.832234 6.705624 26 C 3.969611 4.256900 4.434588 11.373175 4.567129 27 C 4.312656 4.309179 5.217373 11.586851 4.640866 28 C 5.377011 4.839419 6.565851 12.915742 5.455302 29 C 6.069523 5.299602 7.224106 13.979035 6.134882 30 C 5.831238 5.253259 6.684094 13.810312 6.078579 31 C 4.848579 4.749838 5.348268 12.569645 5.342698 32 H 2.099577 2.151986 6.398173 9.764783 1.080719 33 H 3.230004 2.150677 6.133222 12.301313 3.149908 34 H 3.211061 4.971294 1.980667 8.182139 4.333023 35 H 5.108516 6.102233 3.321222 10.943796 6.143110 36 H 6.971846 8.971915 3.350852 7.706124 8.278028 37 H 6.975550 9.170195 4.068828 5.637081 8.198581 38 H 8.161084 10.398704 5.836387 3.487354 9.230215 39 H 6.663109 8.735225 4.893386 3.488283 7.541246 40 H 5.157796 7.243442 2.520726 5.648095 6.253440 41 H 4.111611 4.389535 4.986056 10.811011 4.449063 42 H 7.006125 6.006438 8.299229 14.989439 6.942911 43 H 6.627991 5.931835 7.431495 14.702431 6.852185 44 H 3.263930 3.971578 4.035164 10.905910 4.128779 45 H 2.520537 4.196358 2.732959 9.136662 3.755408 46 H 5.582466 6.869959 2.968734 9.613684 6.583307 47 H 6.623252 7.853287 3.464850 10.531702 7.699154 48 H 6.029774 6.830698 4.169706 11.309385 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956813 2.518861 1.506650 2.483362 17 C 7.216103 4.762547 4.810841 3.914174 4.677981 18 C 6.679939 4.355449 4.268882 3.669822 4.344517 19 C 10.412476 8.933045 8.937491 8.922827 9.255355 20 C 7.406621 5.333729 5.287486 4.936681 5.475780 21 C 8.395553 6.366439 6.524352 6.143400 6.765571 22 C 9.282171 7.446349 7.594290 7.342906 7.879927 23 C 9.283241 7.636372 7.628869 7.537181 7.918792 24 C 8.400610 6.804288 6.608386 6.600207 6.859777 25 C 7.416439 5.607174 5.351374 5.237281 5.549101 26 C 3.205053 2.506499 1.523988 2.531164 3.006686 27 C 3.591351 3.568493 2.536906 3.623830 3.675717 28 C 4.220115 4.698522 3.806954 4.769014 4.684305 29 C 4.521510 5.054151 4.348047 5.121371 5.137977 30 C 4.215616 4.367803 3.843124 4.414513 4.680416 31 C 3.560048 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460523 5.181539 6.618165 7.567671 33 H 1.081516 2.857155 3.536855 4.810822 5.839709 34 H 4.345008 2.644034 1.931057 2.511129 3.073733 35 H 4.878021 2.762764 2.165341 1.093001 2.159957 36 H 8.138794 5.719199 5.868819 4.950113 5.679116 37 H 8.630987 6.513418 6.807119 6.304101 7.042813 38 H 10.121023 8.305969 8.554341 8.274359 8.861067 39 H 8.655473 7.268944 6.957711 7.080556 7.202499 40 H 6.863162 5.126839 4.639533 4.612946 4.771862 41 H 3.903442 3.820201 2.739498 3.875166 3.819337 42 H 5.345150 6.099149 5.430978 6.173195 6.107132 43 H 4.869458 5.044342 4.688180 5.085113 5.397618 44 H 2.736869 1.091228 2.188882 2.811067 4.234806 45 H 3.312193 1.091452 2.178620 2.765190 4.188676 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455090 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236395 5.759128 10.320616 6.778025 27 C 4.886955 7.253006 6.586176 10.598146 7.418834 28 C 6.137008 8.538141 7.936204 11.945586 8.800212 29 C 6.574821 8.974267 8.560964 12.969371 9.574445 30 C 5.854362 8.178967 7.946967 12.751163 9.092726 31 C 4.506401 6.813586 6.585579 11.491147 7.752207 32 H 6.800961 8.037789 7.141610 9.013447 7.249285 33 H 5.688441 7.594411 7.199034 11.309741 8.077214 34 H 2.491258 4.247037 3.231133 7.128129 3.831416 35 H 2.120782 4.258903 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818060 2.735074 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185288 5.879516 4.636442 2.673570 3.405780 40 H 3.776133 4.027185 2.685652 4.597742 2.150615 41 H 4.925266 7.181243 6.338302 9.865989 6.985620 42 H 7.639987 10.041017 9.639102 13.994555 10.647901 43 H 6.488034 8.719357 8.630778 13.625230 9.850589 44 H 3.343483 5.070201 4.941645 9.816841 6.063083 45 H 2.571171 3.922964 3.505245 8.052848 4.428926 46 H 2.756832 4.791383 4.174446 8.554486 5.069062 47 H 2.695191 4.494811 4.396061 9.427226 5.581490 48 H 3.437664 5.711780 5.399367 10.229806 6.521294 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038535 9.087095 9.049379 7.956436 6.741372 27 C 8.739934 9.658218 9.424167 8.217722 7.125168 28 C 10.121832 11.044138 10.792504 9.567760 8.495628 29 C 10.855142 11.876513 11.753655 10.587257 9.435011 30 C 10.305341 11.424052 11.462459 10.392215 9.154393 31 C 8.942284 10.082107 10.176100 9.154757 7.887681 32 H 8.048621 8.503707 8.213394 7.426325 6.909895 33 H 9.089015 10.063272 10.127744 9.233067 8.166784 34 H 5.156329 6.042663 5.873926 4.757777 3.575246 35 H 6.798049 8.069637 8.394679 7.545856 6.169775 36 H 2.924926 4.245393 5.261082 5.279699 4.283398 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327998 9.131627 8.763887 7.502356 6.511039 42 H 11.934469 12.946258 12.797316 11.611566 10.479522 43 H 11.012981 12.183741 12.307888 11.286813 10.016986 44 H 7.009430 8.170180 8.489777 7.732998 6.498215 45 H 5.364042 6.455490 6.741317 6.028967 4.846428 46 H 6.425889 7.411571 7.280904 6.125739 4.894309 47 H 6.780941 7.934567 8.076215 7.110895 5.798629 48 H 7.825967 8.926845 8.916360 7.805756 6.523884 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535152 5.465438 6.248012 7.018885 7.073658 33 H 3.043399 3.535433 3.903468 3.882113 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065669 36 H 7.287432 8.326977 9.605649 10.008366 9.166581 37 H 8.326516 9.166675 10.530573 11.147750 10.474241 38 H 10.060927 10.677050 12.063178 12.864130 12.365053 39 H 8.193329 8.272442 9.574430 10.688388 10.633593 40 H 5.932067 6.200076 7.551038 8.542404 8.354875 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968065 4.034079 45 H 3.457216 4.471213 5.688316 6.113556 5.417253 46 H 3.347719 3.694724 4.801085 5.517407 5.290671 47 H 4.007780 4.731278 5.657186 5.990699 5.436001 48 H 2.667945 3.178249 3.939116 4.281692 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378838 0.000000 33 H 2.972784 4.165044 0.000000 34 H 4.434556 4.961686 4.921674 0.000000 35 H 2.796333 7.125310 4.721909 3.516438 0.000000 36 H 7.805324 8.858812 8.519176 5.287647 5.201734 37 H 9.092682 8.513501 9.254305 5.685272 6.805142 38 H 11.009535 9.271944 10.903621 7.066632 8.938742 39 H 9.468726 7.461954 9.518723 5.038190 8.088739 40 H 7.144406 6.516444 7.579724 2.784616 5.628425 41 H 3.371822 5.125746 4.123384 3.185476 4.516188 42 H 3.388289 7.777619 4.644117 6.937029 6.028221 43 H 2.134511 7.867168 3.943991 6.556891 4.533768 44 H 2.798990 5.164916 2.695692 3.630445 2.580866 45 H 4.098880 4.603510 3.799222 2.525211 3.094386 46 H 4.288908 7.318331 6.175767 2.625868 3.062902 47 H 4.442384 8.544996 6.759646 3.896190 2.514974 48 H 3.112257 7.776645 5.646735 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305024 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294093 4.960020 4.302056 0.000000 40 H 4.753310 4.298055 4.959663 2.479336 0.000000 41 H 8.258016 8.867438 10.173449 7.452338 5.538415 42 H 11.070574 12.230838 13.938204 11.673724 9.567598 43 H 9.655049 11.096139 13.091497 11.582475 9.261808 44 H 5.956347 7.008672 8.972713 8.261515 6.070602 45 H 4.828818 5.473573 7.276887 6.600907 4.538072 46 H 5.804534 6.861498 8.438846 6.353888 4.009568 47 H 5.388522 6.969303 8.867966 7.527646 5.133009 48 H 6.710700 8.105678 9.918595 8.071347 5.681009 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965344 4.505846 0.000000 45 H 4.552378 7.168955 6.066301 1.778141 0.000000 46 H 3.523207 6.480506 6.127462 4.755512 4.377109 47 H 4.896290 6.911283 6.020668 4.916135 4.848292 48 H 3.518208 5.184332 4.622907 4.442628 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990397713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000020 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2751. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2751. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000069 -0.000003082 -0.000001329 2 9 -0.000000967 -0.000001302 -0.000000256 3 9 0.000001102 0.000002982 0.000000929 4 8 0.000000408 0.000000869 0.000000265 5 7 -0.000001969 0.000000682 0.000000847 6 7 -0.000002265 0.000001615 0.000001267 7 7 -0.000002908 0.000002266 0.000001741 8 7 0.000000605 -0.000000790 -0.000000484 9 7 0.000001304 0.000001246 0.000000161 10 6 -0.000002581 0.000002143 0.000001692 11 6 -0.000002676 0.000001261 0.000001428 12 6 -0.000001422 -0.000000275 0.000000289 13 6 -0.000000105 0.000000028 -0.000000003 14 6 0.000000547 -0.000001087 -0.000000657 15 6 0.000001938 -0.000000884 -0.000000909 16 6 0.000000585 -0.000001647 -0.000000706 17 6 0.000000152 -0.000002781 -0.000001192 18 6 0.000000521 -0.000001540 -0.000000963 19 6 0.000001055 0.000000749 -0.000000069 20 6 0.000000607 -0.000000982 -0.000000572 21 6 0.000000162 -0.000001534 -0.000000707 22 6 0.000000420 -0.000000992 -0.000000486 23 6 0.000000954 0.000000183 -0.000000199 24 6 0.000001412 0.000000723 -0.000000052 25 6 0.000001185 0.000000172 -0.000000287 26 6 -0.000000023 0.000000420 0.000000194 27 6 0.000000497 0.000001548 0.000000499 28 6 0.000000560 0.000001928 0.000000660 29 6 0.000000105 0.000001249 0.000000504 30 6 -0.000000423 0.000000151 0.000000181 31 6 -0.000000439 -0.000000290 0.000000054 32 1 -0.000002854 0.000002997 0.000002085 33 1 -0.000002631 0.000000849 0.000001124 34 1 0.000000514 0.000000567 0.000000080 35 1 0.000000126 -0.000001779 -0.000000786 36 1 -0.000000010 -0.000003416 -0.000001415 37 1 -0.000000330 -0.000002377 -0.000000911 38 1 0.000000002 -0.000001380 -0.000000591 39 1 0.000001854 0.000001611 0.000000135 40 1 0.000001547 0.000000580 -0.000000196 41 1 0.000000901 0.000002082 0.000000608 42 1 0.000000164 0.000001594 0.000000616 43 1 -0.000000787 -0.000000421 0.000000051 44 1 -0.000001883 -0.000000909 0.000000147 45 1 -0.000001529 -0.000000597 0.000000167 46 1 0.000002308 -0.000000184 -0.000000757 47 1 0.000002335 -0.000001658 -0.000001372 48 1 0.000002004 -0.000000589 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000064 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 75 DE= -1.59D-11 DEPred=-4.61D-12 R= 3.45D+00 Trust test= 3.45D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00250 0.00282 0.00346 0.00702 Eigenvalues --- 0.00769 0.00989 0.01264 0.01458 0.01642 Eigenvalues --- 0.01756 0.01825 0.01913 0.02085 0.02101 Eigenvalues --- 0.02150 0.02160 0.02195 0.02196 0.02203 Eigenvalues --- 0.02206 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02265 0.02267 0.02284 0.02291 0.02400 Eigenvalues --- 0.02490 0.02636 0.02816 0.03598 0.04393 Eigenvalues --- 0.04808 0.04876 0.05127 0.05427 0.05551 Eigenvalues --- 0.05663 0.05910 0.06005 0.06707 0.07061 Eigenvalues --- 0.07936 0.08449 0.08815 0.09470 0.12673 Eigenvalues --- 0.13958 0.15483 0.15903 0.15969 0.15987 Eigenvalues --- 0.15996 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16026 0.16066 0.16247 0.17381 0.17786 Eigenvalues --- 0.19004 0.19824 0.21552 0.21780 0.22027 Eigenvalues --- 0.22666 0.22938 0.23268 0.23653 0.24020 Eigenvalues --- 0.24648 0.24787 0.24888 0.24916 0.25079 Eigenvalues --- 0.25179 0.25554 0.25929 0.26124 0.26603 Eigenvalues --- 0.28533 0.29405 0.30065 0.30420 0.31105 Eigenvalues --- 0.33319 0.33876 0.34326 0.34528 0.34597 Eigenvalues --- 0.34659 0.34727 0.34972 0.35402 0.35491 Eigenvalues --- 0.35504 0.35524 0.35547 0.35589 0.35640 Eigenvalues --- 0.35816 0.35999 0.36179 0.36383 0.37644 Eigenvalues --- 0.39035 0.39336 0.40191 0.42507 0.42597 Eigenvalues --- 0.42992 0.43826 0.45824 0.45991 0.46573 Eigenvalues --- 0.46700 0.46998 0.47091 0.47438 0.47702 Eigenvalues --- 0.48044 0.49367 0.50351 0.50860 0.52473 Eigenvalues --- 0.53019 0.53622 0.54242 0.56117 0.60047 Eigenvalues --- 0.64997 0.68392 1.30304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.01528029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35669 0.64331 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 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 0.00000 2.49547 R13 2.45975 -0.00000 -0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 0.00000 1.85948 A18 1.93260 0.00000 -0.00000 0.00000 -0.00000 1.93259 A19 1.91824 0.00000 0.00000 -0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 -0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 -0.00000 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0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.648651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963114 7.946518 6.664020 2 9 0 -2.012785 10.802623 2.890064 3 9 0 2.348997 9.531871 -0.058550 4 8 0 1.107088 8.410641 4.440558 5 7 0 1.134645 11.169486 5.058020 6 7 0 2.181901 10.899875 5.862976 7 7 0 2.704148 12.552662 4.414237 8 7 0 -0.482826 7.355905 6.490462 9 7 0 3.712392 4.226330 12.040527 10 6 0 3.095855 11.753458 5.441918 11 6 0 1.464708 12.150906 4.199225 12 6 0 -0.086667 10.392496 5.137518 13 6 0 -0.045093 9.172600 4.181971 14 6 0 -1.330089 8.307367 4.365553 15 6 0 -1.303015 7.078765 3.446440 16 6 0 -1.462947 7.860282 5.798193 17 6 0 -2.194775 7.255455 8.035234 18 6 0 -0.875929 7.013138 7.769419 19 6 0 2.938009 4.699494 11.321374 20 6 0 0.107562 6.424890 8.696865 21 6 0 -0.142875 6.373045 10.074341 22 6 0 0.779679 5.805140 10.938679 23 6 0 1.975805 5.286771 10.428239 24 6 0 2.242402 5.340774 9.055904 25 6 0 1.310238 5.907766 8.199574 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174498 9.354244 1.964880 28 6 0 1.264613 9.844114 0.671040 29 6 0 0.284942 10.642512 0.103252 30 6 0 -0.831513 10.958377 0.871058 31 6 0 -0.921437 10.467664 2.162814 32 1 0 4.075730 11.805757 5.894757 33 1 0 0.778439 12.534927 3.456771 34 1 0 0.975857 7.977029 5.303244 35 1 0 -2.195562 8.927403 4.118239 36 1 0 -2.751327 7.050710 8.937699 37 1 0 -1.056912 6.793947 10.479191 38 1 0 0.584581 5.768123 12.004352 39 1 0 3.171434 4.937869 8.668703 40 1 0 1.505879 5.947146 7.134299 41 1 0 1.965230 8.737809 2.372438 42 1 0 0.398079 11.004599 -0.911446 43 1 0 -1.631134 11.579051 0.484337 44 1 0 -0.934611 11.038085 4.903030 45 1 0 -0.171757 10.052245 6.171083 46 1 0 -0.414814 6.478774 3.655070 47 1 0 -2.190638 6.464195 3.610622 48 1 0 -1.282558 7.385408 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827340 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455125 3.839393 5.507787 2.827232 0.000000 6 N 5.986248 5.142281 6.079788 3.061826 1.348105 7 N 7.641724 5.256919 5.408986 4.439327 2.188829 8 N 2.555538 5.213780 7.459464 2.800429 4.383092 9 N 9.343929 12.639472 13.281388 9.058454 10.178781 10 C 7.259300 5.789149 5.978996 4.016508 2.082005 11 C 6.584656 3.952813 5.076412 3.765064 1.345234 12 C 4.072709 2.988174 5.802781 2.416310 1.449703 13 C 4.022274 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723137 3.831507 5.624933 2.927586 5.027263 16 C 1.734242 4.173357 7.185163 2.958235 4.271554 17 C 1.717015 6.252063 9.557053 5.015820 5.938727 18 C 2.539576 6.281779 8.832965 4.119064 5.354374 19 C 8.188856 11.525864 12.377458 8.029354 9.183818 20 C 3.984578 7.574916 9.556917 4.801918 6.066900 21 C 4.696791 8.644742 10.902435 6.119945 7.057009 22 C 6.071796 9.876887 11.717096 7.008667 7.967707 23 C 6.755481 10.156651 11.319580 6.809227 8.009565 24 C 6.293521 9.271245 10.032444 5.658131 7.154305 25 C 4.977548 7.949403 9.077983 4.520604 6.130733 26 C 5.240606 2.369373 3.620390 2.355542 2.962332 27 C 6.417433 3.621123 2.346331 2.650266 3.586671 28 C 7.575642 4.072362 1.343759 4.035953 4.584659 29 C 7.801406 3.615453 2.349474 4.946655 5.054644 30 C 6.868292 2.344365 3.607595 4.794837 4.630443 31 C 5.548466 1.353561 4.062746 3.678909 3.619703 32 H 8.064169 6.863270 6.602577 4.738601 3.123291 33 H 6.733436 3.333611 4.882876 4.252714 2.134318 34 H 4.167510 4.768584 5.749076 0.974407 3.205796 35 H 2.834127 2.249060 6.201932 3.358337 4.123155 36 H 2.452945 7.155151 10.634940 6.079561 6.864182 37 H 4.417868 8.635857 11.407911 6.615262 7.303243 38 H 6.771313 10.731391 12.759019 8.029128 8.816395 39 H 7.120632 9.729549 9.896777 5.847981 7.484556 40 H 4.918389 7.346440 8.080729 3.672069 5.632192 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833865 4.506055 2.588907 5.989595 6.016996 43 H 7.290949 2.556563 4.508561 5.760934 5.360584 44 H 4.095571 2.295634 6.137429 3.359446 2.079209 45 H 3.531111 3.836344 6.740424 2.706478 2.047883 46 H 4.207361 4.672731 5.545361 2.581721 5.135354 47 H 3.480983 4.401453 6.594069 3.918219 5.940726 48 H 4.619064 3.528803 4.881747 3.306427 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478195 6.440015 0.000000 9 N 9.221753 11.335989 7.628717 0.000000 10 C 1.319547 1.359518 5.765837 10.028928 0.000000 11 C 2.201706 1.320548 5.659919 11.372642 2.088753 12 C 2.435185 3.602513 3.347877 10.005298 3.474669 13 C 3.281579 4.363151 2.970036 10.017044 4.256037 14 C 4.614916 5.856617 2.477574 10.049214 5.711663 15 C 5.708342 6.852556 3.164741 10.351281 6.721960 16 C 4.746393 6.426387 1.301641 8.885745 6.005533 17 C 6.095555 8.072884 2.308068 7.753231 7.412697 18 C 5.300149 7.400035 1.381214 6.860127 6.607796 19 C 8.295212 10.461142 6.488170 1.157900 9.184298 20 C 5.688523 7.914085 2.466488 5.385958 6.922298 21 C 6.605480 8.850423 3.731725 4.830875 7.803689 22 C 7.327027 9.581283 4.877031 3.508206 8.423867 23 C 7.238166 9.460015 5.082546 2.596101 8.242327 24 C 6.411088 8.588923 4.250778 3.508679 7.410249 25 C 5.580380 7.773442 2.869365 4.832234 6.705610 26 C 3.969610 4.256902 4.434586 11.373170 4.567129 27 C 4.312655 4.309183 5.217372 11.586849 4.640866 28 C 5.377011 4.839423 6.565850 12.915740 5.455302 29 C 6.069523 5.299605 7.224105 13.979032 6.134883 30 C 5.831238 5.253262 6.684092 13.810306 6.078580 31 C 4.848578 4.749841 5.348266 12.569639 5.342698 32 H 2.099577 2.151986 6.398162 9.764743 1.080719 33 H 3.230004 2.150677 6.133216 12.301290 3.149908 34 H 3.211054 4.971291 1.980666 8.182136 4.333017 35 H 5.108516 6.102235 3.321221 10.943795 6.143111 36 H 6.971853 8.971922 3.350852 7.706123 8.278035 37 H 6.975528 9.170171 4.068825 5.637081 8.198557 38 H 8.161055 10.398672 5.836386 3.487354 9.230183 39 H 6.663092 8.735210 4.893388 3.488283 7.541227 40 H 5.157790 7.243440 2.520730 5.648095 6.253434 41 H 4.111609 4.389538 4.986056 10.811010 4.449063 42 H 7.006124 6.006442 8.299229 14.989436 6.942912 43 H 6.627991 5.931838 7.431494 14.702424 6.852186 44 H 3.263931 3.971577 4.035158 10.905893 4.128779 45 H 2.520538 4.196358 2.732950 9.136644 3.755409 46 H 5.582464 6.869961 2.968742 9.613699 6.583305 47 H 6.623251 7.853289 3.464858 10.531718 7.699153 48 H 6.029772 6.830700 4.169711 11.309397 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339177 1.550144 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826971 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956814 2.518861 1.506650 2.483362 17 C 7.216108 4.762551 4.810843 3.914174 4.677979 18 C 6.679935 4.355445 4.268881 3.669823 4.344520 19 C 10.412452 8.933030 8.937485 8.922828 9.255366 20 C 7.406609 5.333720 5.287483 4.936682 5.475787 21 C 8.395533 6.366425 6.524346 6.143398 6.765577 22 C 9.282147 7.446332 7.594283 7.342905 7.879935 23 C 9.283220 7.636357 7.628864 7.537182 7.918802 24 C 8.400597 6.804279 6.608384 6.600209 6.859787 25 C 7.416431 5.607169 5.351373 5.237283 5.549110 26 C 3.205057 2.506499 1.523988 2.531164 3.006686 27 C 3.591356 3.568493 2.536906 3.623829 3.675717 28 C 4.220120 4.698522 3.806954 4.769014 4.684305 29 C 4.521515 5.054151 4.348047 5.121371 5.137977 30 C 4.215620 4.367803 3.843124 4.414513 4.680416 31 C 3.560051 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181538 6.618163 7.567669 33 H 1.081516 2.857154 3.536858 4.810825 5.839714 34 H 4.345006 2.644032 1.931057 2.511131 3.073737 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138801 5.719206 5.868821 4.950113 5.679112 37 H 8.630964 6.513401 6.807110 6.304097 7.042817 38 H 10.120995 8.305950 8.554332 8.274357 8.861075 39 H 8.655463 7.268937 6.957711 7.080560 7.202510 40 H 6.863162 5.126839 4.639537 4.612951 4.771871 41 H 3.903447 3.820202 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107132 43 H 4.869461 5.044342 4.688180 5.085113 5.397618 44 H 2.736867 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000148 4.197922 2.769659 2.164778 1.091979 47 H 6.785771 4.710589 3.502179 2.169734 1.092029 48 H 5.787995 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715920 3.024384 2.501949 3.721251 1.401016 22 C 5.973071 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758775 2.487209 3.722256 1.400410 26 C 3.861039 6.236396 5.759127 10.320611 6.778023 27 C 4.886955 7.253007 6.586176 10.598144 7.418834 28 C 6.137008 8.538142 7.936204 11.945584 8.800212 29 C 6.574821 8.974268 8.560964 12.969367 9.574444 30 C 5.854363 8.178969 7.946966 12.751158 9.092724 31 C 4.506401 6.813588 6.585578 11.491141 7.752204 32 H 6.800960 8.037793 7.141603 9.013410 7.249269 33 H 5.688443 7.594415 7.199030 11.309719 8.077203 34 H 2.491259 4.247040 3.231133 7.128125 3.831415 35 H 2.120782 4.258903 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209843 6.601414 2.936477 37 H 4.818058 2.735078 2.724640 4.588616 2.160761 38 H 6.861918 5.068616 4.649495 2.673397 3.405637 39 H 6.185290 5.879514 4.636442 2.673570 3.405780 40 H 3.776135 4.027182 2.685652 4.597742 2.150615 41 H 4.925266 7.181244 6.338302 9.865989 6.985621 42 H 7.639987 10.041018 9.639102 13.994552 10.647900 43 H 6.488034 8.719358 8.630777 13.625224 9.850586 44 H 3.343485 5.070207 4.941643 9.816826 6.063075 45 H 2.571171 3.922969 3.505240 8.052831 4.428916 46 H 2.756832 4.791380 4.174451 8.554500 5.069070 47 H 2.695191 4.494808 4.396065 9.427241 5.581499 48 H 3.437664 5.711778 5.399370 10.229816 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038529 9.087089 9.049375 7.956436 6.741374 27 C 8.739930 9.658214 9.424165 8.217724 7.125171 28 C 10.121828 11.044133 10.792502 9.567763 8.495631 29 C 10.855137 11.876507 11.753652 10.587259 9.435014 30 C 10.305334 11.424045 11.462455 10.392215 9.154394 31 C 8.942277 10.082099 10.176095 9.154756 7.887681 32 H 8.048597 8.503677 8.213363 7.426301 6.909879 33 H 9.088996 10.063250 10.127726 9.233056 8.166778 34 H 5.156326 6.042659 5.873923 4.757776 3.575247 35 H 6.798045 8.069634 8.394677 7.545857 6.169776 36 H 2.924929 4.245395 5.261081 5.279695 4.283394 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327996 9.131624 8.763886 7.502358 6.511042 42 H 11.934464 12.946253 12.797314 11.611568 10.479524 43 H 11.012973 12.183732 12.307883 11.286812 10.016987 44 H 7.009415 8.170164 8.489763 7.732989 6.498210 45 H 5.364025 6.455471 6.741302 6.028956 4.846421 46 H 6.425898 7.411582 7.280917 6.125752 4.894320 47 H 6.780951 7.934580 8.076229 7.110908 5.798640 48 H 7.825973 8.926852 8.916370 7.805766 6.523893 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535152 5.465437 6.248011 7.018885 7.073658 33 H 3.043405 3.535441 3.903477 3.882121 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287434 8.326979 9.605650 10.008367 9.166583 37 H 8.326507 9.166668 10.530566 11.147741 10.474230 38 H 10.060919 10.677044 12.063171 12.864122 12.365043 39 H 8.193331 8.272446 9.574435 10.688392 10.633596 40 H 5.932072 6.200083 7.551045 8.542410 8.354881 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471214 5.688317 6.113555 5.417252 46 H 3.347719 3.694724 4.801085 5.517407 5.290672 47 H 4.007779 4.731278 5.657186 5.990699 5.436001 48 H 2.667945 3.178248 3.939115 4.281691 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378838 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434556 4.961679 4.921673 0.000000 35 H 2.796334 7.125310 4.721912 3.516439 0.000000 36 H 7.805327 8.858819 8.519182 5.287649 5.201735 37 H 9.092671 8.513477 9.254283 5.685267 6.805135 38 H 11.009525 9.271910 10.903594 7.066627 8.938737 39 H 9.468728 7.461931 9.518716 5.038191 8.088741 40 H 7.144411 6.516436 7.579726 2.784621 5.628429 41 H 3.371822 5.125744 4.123391 3.185477 4.516188 42 H 3.388289 7.777620 4.644124 6.937029 6.028221 43 H 2.134511 7.867168 3.943996 6.556891 4.533768 44 H 2.798988 5.164916 2.695689 3.630444 2.580867 45 H 4.098879 4.603511 3.799220 2.525209 3.094386 46 H 4.288908 7.318328 6.175772 2.625873 3.062902 47 H 4.442384 8.544994 6.759650 3.896194 2.514973 48 H 3.112257 7.776643 5.646741 3.726841 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305032 0.000000 38 H 4.709318 2.464331 0.000000 39 H 6.294089 4.960020 4.302056 0.000000 40 H 4.753305 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867433 10.173445 7.452343 5.538422 42 H 11.070576 12.230830 13.938196 11.673729 9.567605 43 H 9.655051 11.096128 13.091486 11.582478 9.261814 44 H 5.956355 7.008655 8.972693 8.261509 6.070603 45 H 4.828825 5.473554 7.276866 6.600899 4.538071 46 H 5.804530 6.861505 8.438858 6.353902 4.009578 47 H 5.388517 6.969312 8.867979 7.527660 5.133018 48 H 6.710697 8.105681 9.918602 8.071359 5.681018 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552379 7.168954 6.066300 1.778141 0.000000 46 H 3.523207 6.480506 6.127463 4.755513 4.377109 47 H 4.896290 6.911282 6.020668 4.916136 4.848292 48 H 3.518207 5.184331 4.622907 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722535 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992336151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3554. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000068 -0.000002994 -0.000001256 2 9 -0.000001005 -0.000001333 -0.000000272 3 9 0.000001096 0.000003002 0.000000946 4 8 0.000000461 0.000000902 0.000000240 5 7 -0.000002170 0.000000753 0.000000934 6 7 -0.000002136 0.000001480 0.000001221 7 7 -0.000002918 0.000002156 0.000001803 8 7 0.000000555 -0.000000943 -0.000000664 9 7 0.000001214 0.000001209 0.000000081 10 6 -0.000002660 0.000002386 0.000001727 11 6 -0.000002536 0.000001155 0.000001272 12 6 -0.000001382 -0.000000273 0.000000303 13 6 -0.000000126 0.000000001 0.000000026 14 6 0.000000576 -0.000001119 -0.000000627 15 6 0.000001895 -0.000000854 -0.000000908 16 6 0.000000505 -0.000001620 -0.000000711 17 6 0.000000092 -0.000002687 -0.000001150 18 6 0.000000465 -0.000001542 -0.000000863 19 6 0.000001236 0.000000722 0.000000097 20 6 0.000000647 -0.000000979 -0.000000566 21 6 0.000000170 -0.000001536 -0.000000666 22 6 0.000000271 -0.000000965 -0.000000513 23 6 0.000000934 0.000000160 -0.000000230 24 6 0.000001394 0.000000760 -0.000000132 25 6 0.000001235 0.000000187 -0.000000309 26 6 0.000000012 0.000000433 0.000000179 27 6 0.000000530 0.000001542 0.000000520 28 6 0.000000549 0.000001942 0.000000624 29 6 0.000000121 0.000001239 0.000000481 30 6 -0.000000427 0.000000116 0.000000206 31 6 -0.000000443 -0.000000242 0.000000019 32 1 -0.000002887 0.000003007 0.000002103 33 1 -0.000002632 0.000000850 0.000001088 34 1 0.000000504 0.000000565 0.000000093 35 1 0.000000133 -0.000001775 -0.000000792 36 1 0.000000003 -0.000003398 -0.000001424 37 1 -0.000000330 -0.000002397 -0.000000907 38 1 -0.000000007 -0.000001415 -0.000000572 39 1 0.000001879 0.000001605 0.000000134 40 1 0.000001570 0.000000604 -0.000000200 41 1 0.000000905 0.000002108 0.000000626 42 1 0.000000161 0.000001581 0.000000623 43 1 -0.000000809 -0.000000440 0.000000048 44 1 -0.000001894 -0.000000911 0.000000153 45 1 -0.000001518 -0.000000592 0.000000194 46 1 0.000002329 -0.000000184 -0.000000756 47 1 0.000002354 -0.000001656 -0.000001377 48 1 0.000002016 -0.000000612 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000059 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 76 DE= -4.68D-11 DEPred=-7.65D-12 R= 6.12D+00 Trust test= 6.12D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00229 0.00294 0.00346 0.00696 Eigenvalues --- 0.00801 0.01008 0.01268 0.01391 0.01639 Eigenvalues --- 0.01733 0.01817 0.01914 0.02098 0.02106 Eigenvalues --- 0.02151 0.02160 0.02191 0.02196 0.02201 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02243 Eigenvalues --- 0.02266 0.02271 0.02288 0.02290 0.02404 Eigenvalues --- 0.02489 0.02647 0.02826 0.03593 0.04413 Eigenvalues --- 0.04774 0.04907 0.05195 0.05393 0.05556 Eigenvalues --- 0.05662 0.05916 0.05999 0.06752 0.07045 Eigenvalues --- 0.07925 0.08508 0.08813 0.09472 0.12828 Eigenvalues --- 0.14486 0.15600 0.15886 0.15973 0.15986 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16022 0.16041 0.16218 0.17585 0.17892 Eigenvalues --- 0.18996 0.19665 0.21736 0.21914 0.22079 Eigenvalues --- 0.22748 0.22940 0.23280 0.23641 0.24015 Eigenvalues --- 0.24643 0.24793 0.24895 0.24935 0.25091 Eigenvalues --- 0.25190 0.25568 0.25929 0.26124 0.27328 Eigenvalues --- 0.28188 0.29411 0.30093 0.30434 0.31091 Eigenvalues --- 0.33273 0.33844 0.34422 0.34517 0.34603 Eigenvalues --- 0.34652 0.34744 0.34933 0.35390 0.35491 Eigenvalues --- 0.35500 0.35533 0.35544 0.35585 0.35644 Eigenvalues --- 0.35816 0.35999 0.36185 0.36377 0.37662 Eigenvalues --- 0.39229 0.39365 0.40137 0.42504 0.42620 Eigenvalues --- 0.43111 0.43940 0.45824 0.46026 0.46453 Eigenvalues --- 0.46632 0.47003 0.47134 0.47391 0.47679 Eigenvalues --- 0.48043 0.49406 0.50250 0.50583 0.52561 Eigenvalues --- 0.53220 0.53639 0.54212 0.56194 0.60051 Eigenvalues --- 0.65002 0.68435 1.30293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.96731747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55591 0.44409 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.779636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946486 6.664016 2 9 0 -2.012781 10.802643 2.890070 3 9 0 2.348974 9.531841 -0.058563 4 8 0 1.107073 8.410629 4.440551 5 7 0 1.134674 11.169465 5.058018 6 7 0 2.181913 10.899848 5.862992 7 7 0 2.704211 12.552602 4.414234 8 7 0 -0.482831 7.355927 6.490469 9 7 0 3.712416 4.226386 12.040534 10 6 0 3.095889 11.753406 5.441933 11 6 0 1.464766 12.150866 4.199213 12 6 0 -0.086655 10.392500 5.137515 13 6 0 -0.045100 9.172601 4.181970 14 6 0 -1.330106 8.307384 4.365560 15 6 0 -1.303057 7.078787 3.446439 16 6 0 -1.462957 7.860291 5.798198 17 6 0 -2.194789 7.255423 8.035226 18 6 0 -0.875936 7.013135 7.769420 19 6 0 2.938028 4.699538 11.321380 20 6 0 0.107561 6.424898 8.696866 21 6 0 -0.142923 6.372954 10.074330 22 6 0 0.779638 5.805061 10.938669 23 6 0 1.975818 5.286803 10.428243 24 6 0 2.242461 5.340904 9.055921 25 6 0 1.310290 5.907883 8.199590 26 6 0 0.060300 9.664760 2.743495 27 6 0 1.174481 9.354229 1.964872 28 6 0 1.264596 9.844097 0.671032 29 6 0 0.284931 10.642504 0.103247 30 6 0 -0.831517 10.958383 0.871058 31 6 0 -0.921440 10.467672 2.162816 32 1 0 4.075760 11.805694 5.894783 33 1 0 0.778513 12.534888 3.456744 34 1 0 0.975845 7.977028 5.303243 35 1 0 -2.195572 8.927432 4.118258 36 1 0 -2.751347 7.050661 8.937684 37 1 0 -1.057004 6.793767 10.479173 38 1 0 0.584501 5.767967 12.004332 39 1 0 3.171534 4.938085 8.668730 40 1 0 1.505968 5.947337 7.134325 41 1 0 1.965209 8.737786 2.372428 42 1 0 0.398066 11.004589 -0.911452 43 1 0 -1.631133 11.579064 0.484340 44 1 0 -0.934586 11.038105 4.903024 45 1 0 -0.171752 10.052252 6.171080 46 1 0 -0.414860 6.478785 3.655054 47 1 0 -2.190685 6.464226 3.610630 48 1 0 -1.282612 7.385437 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827366 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661095 4.226016 4.800151 0.000000 5 N 5.455166 3.839405 5.507789 2.827225 0.000000 6 N 5.986274 5.142293 6.079816 3.061834 1.348105 7 N 7.641767 5.256942 5.408984 4.439310 2.188829 8 N 2.555538 5.213777 7.459460 2.800422 4.383071 9 N 9.343931 12.639463 13.281376 9.058446 10.178734 10 C 7.259330 5.789168 5.979021 4.016505 2.082005 11 C 6.584706 3.952834 5.076394 3.765044 1.345234 12 C 4.072752 2.988175 5.802779 2.416311 1.449703 13 C 4.022291 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978159 5.882838 2.440517 3.840071 15 C 3.723110 3.831495 5.624930 2.927591 5.027262 16 C 1.734242 4.173362 7.185161 2.958232 4.271556 17 C 1.717014 6.252082 9.557054 5.015824 5.938756 18 C 2.539577 6.281787 8.832963 4.119064 5.354375 19 C 8.188858 11.525857 12.377448 8.029346 9.183776 20 C 3.984579 7.574918 9.556912 4.801914 6.066885 21 C 4.696789 8.644773 10.902460 6.119974 7.057064 22 C 6.071795 9.876911 11.717116 7.008691 7.967744 23 C 6.755484 10.156647 11.319571 6.809220 8.009529 24 C 6.293526 9.271213 10.032403 5.658088 7.154197 25 C 4.977553 7.949370 9.077942 4.520555 6.130625 26 C 5.240619 2.369372 3.620390 2.355542 2.962336 27 C 6.417440 3.621123 2.346330 2.650266 3.586672 28 C 7.575650 4.072363 1.343759 4.035953 4.584663 29 C 7.801417 3.615453 2.349474 4.946654 5.054652 30 C 6.868308 2.344365 3.607595 4.794836 4.630453 31 C 5.548485 1.353561 4.062747 3.678908 3.619712 32 H 8.064193 6.863289 6.602615 4.738602 3.123291 33 H 6.733493 3.333634 4.882829 4.252686 2.134317 34 H 4.167515 4.768583 5.749077 0.974407 3.205778 35 H 2.834129 2.249061 6.201939 3.358337 4.123154 36 H 2.452942 7.155172 10.634941 6.079567 6.864220 37 H 4.417863 8.635918 11.407962 6.615318 7.303362 38 H 6.771310 10.731431 12.759057 8.029168 8.816470 39 H 7.120638 9.729495 9.896708 5.847911 7.484393 40 H 4.918400 7.346380 8.080653 3.671968 5.632010 41 H 6.582737 4.511761 2.586023 2.262865 3.716887 42 H 8.833875 4.506055 2.588908 5.989595 6.017005 43 H 7.290969 2.556564 4.508561 5.760934 5.360596 44 H 4.095631 2.295634 6.137421 3.359446 2.079210 45 H 3.531152 3.836340 6.740425 2.706483 2.047882 46 H 4.207338 4.672719 5.545347 2.581726 5.135352 47 H 3.480939 4.401445 6.594068 3.918222 5.940726 48 H 4.619039 3.528783 4.881750 3.306438 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478165 6.439986 0.000000 9 N 9.221689 11.335908 7.628718 0.000000 10 C 1.319547 1.359518 5.765804 10.028842 0.000000 11 C 2.201706 1.320549 5.659897 11.372582 2.088753 12 C 2.435184 3.602514 3.347868 10.005277 3.474669 13 C 3.281586 4.363148 2.970031 10.017035 4.256040 14 C 4.614916 5.856616 2.477576 10.049219 5.711662 15 C 5.708349 6.852552 3.164758 10.351310 6.721963 16 C 4.746386 6.426385 1.301641 8.885747 6.005527 17 C 6.095569 8.072911 2.308068 7.753234 7.412713 18 C 5.300137 7.400028 1.381214 6.860128 6.607781 19 C 8.295152 10.461068 6.488172 1.157901 9.184219 20 C 5.688493 7.914056 2.466488 5.385959 6.922261 21 C 6.605528 8.850475 3.731733 4.830875 7.803735 22 C 7.327054 9.581312 4.877038 3.508206 8.423891 23 C 7.238112 9.459952 5.082548 2.596101 8.242258 24 C 6.410952 8.588775 4.250774 3.508680 7.410090 25 C 5.580245 7.773302 2.869357 4.832234 6.705459 26 C 3.969628 4.256908 4.434582 11.373161 4.567145 27 C 4.312678 4.309180 5.217368 11.586839 4.640884 28 C 5.377038 4.839427 6.565847 12.915730 5.455327 29 C 6.069549 5.299622 7.224102 13.979021 6.134913 30 C 5.831260 5.253285 6.684089 13.810297 6.078608 31 C 4.848596 4.749859 5.348263 12.569630 5.342720 32 H 2.099577 2.151986 6.398126 9.764639 1.080719 33 H 3.230003 2.150677 6.133198 12.301238 3.149908 34 H 3.211042 4.971263 1.980659 8.182129 4.332996 35 H 5.108513 6.102240 3.321219 10.943794 6.143111 36 H 6.971874 8.971960 3.350852 7.706130 8.278059 37 H 6.975644 9.170300 4.068839 5.637079 8.198679 38 H 8.161126 10.398751 5.836395 3.487354 9.230257 39 H 6.662892 8.734987 4.893379 3.488285 7.540991 40 H 5.157572 7.243218 2.520714 5.648094 6.253198 41 H 4.111632 4.389524 4.986051 10.811001 4.449075 42 H 7.006152 6.006461 8.299226 14.989425 6.942944 43 H 6.628013 5.931867 7.431492 14.702415 6.852216 44 H 3.263927 3.971581 4.035157 10.905878 4.128778 45 H 2.520531 4.196358 2.732937 9.136628 3.755405 46 H 5.582474 6.869949 2.968767 9.613739 6.583306 47 H 6.623254 7.853286 3.464876 10.531752 7.699153 48 H 6.029786 6.830700 4.169727 11.309428 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339170 1.550145 0.000000 14 C 4.755138 2.547508 1.559983 0.000000 15 C 5.826963 3.914086 2.550984 1.534589 0.000000 16 C 5.434827 2.956821 2.518863 1.506650 2.483362 17 C 7.216142 4.762585 4.810854 3.914173 4.677965 18 C 6.679936 4.355456 4.268885 3.669825 4.344526 19 C 10.412398 8.933012 8.937478 8.922833 9.255393 20 C 7.406591 5.333719 5.287482 4.936684 5.475801 21 C 8.395590 6.366479 6.524377 6.143410 6.765578 22 C 9.282182 7.446371 7.594307 7.342915 7.879943 23 C 9.283176 7.636344 7.628858 7.537186 7.918827 24 C 8.400476 6.804212 6.608346 6.600206 6.859826 25 C 7.416314 5.607098 5.351331 5.237278 5.549148 26 C 3.205053 2.506498 1.523988 2.531164 3.006681 27 C 3.591340 3.568492 2.536905 3.623830 3.675714 28 C 4.220108 4.698521 3.806953 4.769014 4.684300 29 C 4.521515 5.054150 4.348047 5.121370 5.137968 30 C 4.215631 4.367802 3.843124 4.414513 4.680406 31 C 3.560062 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181543 6.618163 7.567675 33 H 1.081516 2.857155 3.536844 4.810822 5.839698 34 H 4.344980 2.644026 1.931055 2.511134 3.073752 35 H 4.878028 2.762760 2.165340 1.093001 2.159957 36 H 8.138846 5.719244 5.868835 4.950111 5.679094 37 H 8.631091 6.513506 6.807170 6.304116 7.042806 38 H 10.121075 8.306018 8.554372 8.274370 8.861076 39 H 8.655279 7.268832 6.957649 7.080551 7.202561 40 H 6.862970 5.126712 4.639455 4.612938 4.771929 41 H 3.903422 3.820201 2.739498 3.875167 3.819337 42 H 5.345156 6.099148 5.430978 6.173195 6.107123 43 H 4.869480 5.044342 4.688180 5.085113 5.397607 44 H 2.736874 1.091228 2.188883 2.811075 4.234809 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000134 4.197925 2.769658 2.164779 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239836 2.811935 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315484 5.195764 4.264044 1.438200 2.789859 24 C 5.539873 4.939270 3.765082 2.455090 2.421108 25 C 4.155656 3.758785 2.487210 3.722257 1.400410 26 C 3.861040 6.236405 5.759130 10.320603 6.778021 27 C 4.886954 7.253011 6.586176 10.598135 7.418830 28 C 6.137008 8.538146 7.936204 11.945575 8.800208 29 C 6.574822 8.974275 8.560966 12.969358 9.574442 30 C 5.854366 8.178981 7.946971 12.751150 9.092723 31 C 4.506404 6.813601 6.585583 11.491133 7.752204 32 H 6.800950 8.037801 7.141581 9.013314 7.249223 33 H 5.688449 7.594457 7.199037 11.309673 8.077192 34 H 2.491257 4.247042 3.231132 7.128118 3.831410 35 H 2.120782 4.258903 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209845 6.601421 2.936481 37 H 4.818069 2.735061 2.724641 4.588614 2.160761 38 H 6.861924 5.068608 4.649495 2.673397 3.405637 39 H 6.185284 5.879524 4.636443 2.673571 3.405780 40 H 3.776128 4.027198 2.685655 4.597741 2.150615 41 H 4.925263 7.181244 6.338300 9.865980 6.985616 42 H 7.639988 10.041025 9.639104 13.994543 10.647898 43 H 6.488039 8.719373 8.630783 13.625217 9.850587 44 H 3.343503 5.070255 4.941664 9.816814 6.063083 45 H 2.571175 3.923005 3.505253 8.052817 4.428917 46 H 2.756834 4.791370 4.174461 8.554538 5.069092 47 H 2.695188 4.494782 4.396066 9.427273 5.581512 48 H 3.437663 5.711765 5.399375 10.229846 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386979 0.000000 26 C 8.038559 9.087112 9.049369 7.956399 6.741333 27 C 8.739958 9.658236 9.424158 8.217684 7.125129 28 C 10.121855 11.044155 10.792495 9.567723 8.495590 29 C 10.855165 11.876530 11.753645 10.587221 9.434976 30 C 10.305364 11.424068 11.462449 10.392179 9.154358 31 C 8.942307 10.082123 10.176090 9.154721 7.887645 32 H 8.048637 8.503694 8.213279 7.426122 6.909713 33 H 9.089055 10.063289 10.127689 9.232948 8.166675 34 H 5.156352 6.042679 5.873916 4.757737 3.575198 35 H 6.798053 8.069640 8.394677 7.545849 6.169767 36 H 2.924914 4.245387 5.261088 5.279712 4.283412 37 H 1.084677 2.135867 3.386966 3.875941 3.403728 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328022 9.131645 8.763878 7.502317 6.510998 42 H 11.934492 12.946275 12.797307 11.611530 10.479487 43 H 11.013004 12.183757 12.307878 11.286779 10.016953 44 H 7.009476 8.170209 8.489756 7.732934 6.498152 45 H 5.364086 6.455515 6.741291 6.028891 4.846349 46 H 6.425905 7.411597 7.280951 6.125805 4.894372 47 H 6.780935 7.934574 8.076257 7.110965 5.798698 48 H 7.825977 8.926864 8.916396 7.805804 6.523928 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535172 5.465464 6.248046 7.018923 7.073692 33 H 3.043384 3.535401 3.903437 3.882097 3.429772 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.022001 4.969548 5.021422 4.065675 36 H 7.287445 8.326984 9.605656 10.008376 9.166596 37 H 8.326565 9.166723 10.530620 11.147798 10.474289 38 H 10.060959 10.677084 12.063211 12.864162 12.365084 39 H 8.193268 8.272379 9.574369 10.688328 10.633536 40 H 5.931996 6.200003 7.550970 8.542340 8.354815 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989528 4.916484 4.968056 4.034071 45 H 3.457215 4.471215 5.688317 6.113555 5.417250 46 H 3.347709 3.694712 4.801071 5.517390 5.290655 47 H 4.007777 4.731277 5.657184 5.990694 5.435994 48 H 2.667941 3.178252 3.939115 4.281682 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378863 0.000000 33 H 2.972789 4.165045 0.000000 34 H 4.434555 4.961660 4.921644 0.000000 35 H 2.796338 7.125310 4.721919 3.516439 0.000000 36 H 7.805342 8.858836 8.519235 5.287653 5.201733 37 H 9.092730 8.513595 9.254410 5.685317 6.805152 38 H 11.009565 9.271981 10.903675 7.066661 8.938747 39 H 9.468669 7.461666 9.518548 5.038128 8.088728 40 H 7.144343 6.516183 7.579553 2.784518 5.628413 41 H 3.371822 5.125766 4.123345 3.185478 4.516192 42 H 3.388288 7.777662 4.644102 6.937029 6.028227 43 H 2.134511 7.867203 3.944005 6.556891 4.533774 44 H 2.798984 5.164914 2.695699 3.630442 2.580869 45 H 4.098876 4.603505 3.799225 2.525207 3.094373 46 H 4.288894 7.318333 6.175746 2.625894 3.062902 47 H 4.442378 8.544996 6.759641 3.896206 2.514974 48 H 3.112243 7.776659 5.646720 3.726859 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304990 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294111 4.960019 4.302056 0.000000 40 H 4.753332 4.298055 4.959662 2.479334 0.000000 41 H 8.258019 8.867485 10.173483 7.452273 5.538336 42 H 11.070584 12.230886 13.938237 11.673665 9.567537 43 H 9.655068 11.096187 13.091528 11.582420 9.261752 44 H 5.956409 7.008767 8.972767 8.261416 6.070496 45 H 4.828867 5.473669 7.276939 6.600797 4.537942 46 H 5.804515 6.861498 8.438864 6.353968 4.009656 47 H 5.388484 6.969269 8.867958 7.527740 5.133112 48 H 6.710679 8.105675 9.918607 8.071407 5.681068 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483770 5.965335 4.505839 0.000000 45 H 4.552382 7.168953 6.066297 1.778141 0.000000 46 H 3.523200 6.480488 6.127446 4.755517 4.377117 47 H 4.896291 6.911277 6.020661 4.916140 4.848291 48 H 3.518217 5.184322 4.622889 4.442623 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994847079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000029 -0.000021 0.000028 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3118 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 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 0.000000182 -0.000003029 -0.000001355 2 9 -0.000001034 -0.000001292 -0.000000271 3 9 0.000001079 0.000003016 0.000000910 4 8 0.000000562 0.000000828 0.000000379 5 7 -0.000002485 0.000000911 0.000001102 6 7 -0.000001915 0.000001335 0.000001010 7 7 -0.000002914 0.000002033 0.000001940 8 7 0.000000547 -0.000000936 -0.000000569 9 7 0.000001119 0.000001269 0.000000000 10 6 -0.000002558 0.000002538 0.000001771 11 6 -0.000002751 0.000000969 0.000001267 12 6 -0.000001080 -0.000000429 0.000000166 13 6 -0.000000356 0.000000144 0.000000222 14 6 0.000000942 -0.000000885 -0.000000548 15 6 0.000001757 -0.000000890 -0.000000815 16 6 0.000000198 -0.000001727 -0.000000627 17 6 -0.000000070 -0.000002739 -0.000001021 18 6 0.000000532 -0.000001461 -0.000001145 19 6 0.000001290 0.000000729 0.000000103 20 6 0.000000552 -0.000000981 -0.000000323 21 6 0.000000155 -0.000001488 -0.000000700 22 6 0.000000400 -0.000000963 -0.000000628 23 6 0.000000920 0.000000135 -0.000000054 24 6 0.000001169 0.000000827 -0.000000246 25 6 0.000001488 -0.000000019 -0.000000355 26 6 0.000000099 0.000000432 -0.000000031 27 6 0.000000626 0.000001421 0.000000523 28 6 0.000000439 0.000001953 0.000000682 29 6 0.000000212 0.000001305 0.000000349 30 6 -0.000000357 0.000000085 0.000000282 31 6 -0.000000521 -0.000000196 -0.000000069 32 1 -0.000002853 0.000003008 0.000002112 33 1 -0.000002587 0.000000987 0.000001067 34 1 0.000000492 0.000000595 -0.000000030 35 1 0.000000097 -0.000001785 -0.000000819 36 1 0.000000093 -0.000003462 -0.000001392 37 1 -0.000000324 -0.000002295 -0.000000899 38 1 0.000000008 -0.000001372 -0.000000534 39 1 0.000001906 0.000001558 0.000000134 40 1 0.000001528 0.000000588 -0.000000224 41 1 0.000000852 0.000002144 0.000000646 42 1 0.000000172 0.000001567 0.000000656 43 1 -0.000000858 -0.000000429 0.000000082 44 1 -0.000001982 -0.000000948 0.000000111 45 1 -0.000001561 -0.000000553 0.000000231 46 1 0.000002358 -0.000000155 -0.000000772 47 1 0.000002376 -0.000001673 -0.000001398 48 1 0.000002058 -0.000000672 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003462 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000063 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 77 DE= 4.32D-11 DEPred=-4.78D-11 R=-9.04D-01 Trust test=-9.04D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00231 0.00296 0.00347 0.00694 Eigenvalues --- 0.00771 0.00991 0.01281 0.01403 0.01650 Eigenvalues --- 0.01732 0.01818 0.01919 0.02098 0.02106 Eigenvalues --- 0.02152 0.02160 0.02191 0.02197 0.02205 Eigenvalues --- 0.02208 0.02212 0.02226 0.02234 0.02244 Eigenvalues --- 0.02266 0.02269 0.02285 0.02290 0.02402 Eigenvalues --- 0.02489 0.02654 0.02822 0.03605 0.04407 Eigenvalues --- 0.04775 0.04892 0.05147 0.05420 0.05562 Eigenvalues --- 0.05663 0.05914 0.05997 0.06736 0.07059 Eigenvalues --- 0.07929 0.08471 0.08807 0.09460 0.12815 Eigenvalues --- 0.14576 0.15527 0.15894 0.15970 0.15985 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16013 Eigenvalues --- 0.16022 0.16047 0.16229 0.17552 0.17833 Eigenvalues --- 0.19037 0.19701 0.21550 0.21936 0.22021 Eigenvalues --- 0.22812 0.22939 0.23286 0.23631 0.24137 Eigenvalues --- 0.24646 0.24791 0.24871 0.24954 0.25086 Eigenvalues --- 0.25194 0.25545 0.25931 0.26077 0.27138 Eigenvalues --- 0.28390 0.29418 0.30134 0.30493 0.31236 Eigenvalues --- 0.33299 0.33938 0.34376 0.34533 0.34603 Eigenvalues --- 0.34654 0.34737 0.34968 0.35395 0.35491 Eigenvalues --- 0.35502 0.35526 0.35546 0.35587 0.35650 Eigenvalues --- 0.35819 0.36000 0.36209 0.36375 0.37566 Eigenvalues --- 0.39076 0.39377 0.40167 0.42500 0.42607 Eigenvalues --- 0.43093 0.43856 0.45827 0.46062 0.46584 Eigenvalues --- 0.46904 0.47048 0.47120 0.47448 0.47687 Eigenvalues --- 0.48050 0.49570 0.50394 0.50675 0.52523 Eigenvalues --- 0.53073 0.53671 0.54216 0.56098 0.60038 Eigenvalues --- 0.65012 0.68422 1.30470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.84636611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69846 0.30154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 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-0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 -0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000024 0.000004 NO Predicted change in Energy=-1.166102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.946507 6.664023 2 9 0 -2.012783 10.802634 2.890064 3 9 0 2.348984 9.531846 -0.058556 4 8 0 1.107081 8.410640 4.440558 5 7 0 1.134660 11.169480 5.058017 6 7 0 2.181906 10.899869 5.862985 7 7 0 2.704184 12.552629 4.414228 8 7 0 -0.482829 7.355921 6.490469 9 7 0 3.712403 4.226348 12.040526 10 6 0 3.095873 11.753436 5.441924 11 6 0 1.464742 12.150884 4.199211 12 6 0 -0.086661 10.392504 5.137516 13 6 0 -0.045097 9.172604 4.181972 14 6 0 -1.330098 8.307380 4.365560 15 6 0 -1.303038 7.078780 3.446445 16 6 0 -1.462953 7.860292 5.798200 17 6 0 -2.194782 7.255441 8.035233 18 6 0 -0.875933 7.013139 7.769422 19 6 0 2.938018 4.699509 11.321374 20 6 0 0.107561 6.424895 8.696867 21 6 0 -0.142906 6.372981 10.074335 22 6 0 0.779651 5.805080 10.938672 23 6 0 1.975812 5.286783 10.428240 24 6 0 2.242439 5.340854 9.055914 25 6 0 1.310272 5.907841 8.199584 26 6 0 0.060304 9.664761 2.743496 27 6 0 1.174489 9.354234 1.964877 28 6 0 1.264603 9.844098 0.671035 29 6 0 0.284936 10.642500 0.103247 30 6 0 -0.831515 10.958375 0.871055 31 6 0 -0.921439 10.467667 2.162813 32 1 0 4.075745 11.805730 5.894770 33 1 0 0.778484 12.534902 3.456744 34 1 0 0.975849 7.977033 5.303247 35 1 0 -2.195567 8.927423 4.118252 36 1 0 -2.751337 7.050687 8.937695 37 1 0 -1.056971 6.793826 10.479181 38 1 0 0.584527 5.768009 12.004338 39 1 0 3.171497 4.938005 8.668718 40 1 0 1.505938 5.947272 7.134316 41 1 0 1.965218 8.737795 2.372436 42 1 0 0.398072 11.004583 -0.911453 43 1 0 -1.631134 11.579051 0.484334 44 1 0 -0.934598 11.038101 4.903024 45 1 0 -0.171756 10.052257 6.171081 46 1 0 -0.414838 6.478785 3.655067 47 1 0 -2.190663 6.464214 3.610634 48 1 0 -1.282589 7.385425 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827357 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455148 3.839400 5.507791 2.827228 0.000000 6 N 5.986262 5.142288 6.079808 3.061831 1.348105 7 N 7.641748 5.256932 5.408983 4.439314 2.188829 8 N 2.555538 5.213781 7.459460 2.800425 4.383084 9 N 9.343930 12.639472 13.281378 9.058450 10.178766 10 C 7.259316 5.789160 5.979012 4.016505 2.082005 11 C 6.584685 3.952824 5.076399 3.765049 1.345234 12 C 4.072734 2.988175 5.802781 2.416310 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723122 3.831499 5.624929 2.927590 5.027263 16 C 1.734242 4.173361 7.185161 2.958233 4.271556 17 C 1.717015 6.252077 9.557053 5.015822 5.938746 18 C 2.539577 6.281787 8.832962 4.119064 5.354379 19 C 8.188857 11.525865 12.377450 8.029350 9.183805 20 C 3.984578 7.574921 9.556912 4.801915 6.066898 21 C 4.696790 8.644768 10.902450 6.119964 7.057055 22 C 6.071795 9.876909 11.717108 7.008683 7.967743 23 C 6.755483 10.156653 11.319572 6.809223 8.009554 24 C 6.293524 9.271227 10.032414 5.658103 7.154246 25 C 4.977551 7.949384 9.077953 4.520572 6.130671 26 C 5.240614 2.369373 3.620390 2.355542 2.962335 27 C 6.417437 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584663 29 C 7.801413 3.615453 2.349474 4.946654 5.054650 30 C 6.868303 2.344365 3.607595 4.794837 4.630450 31 C 5.548478 1.353561 4.062746 3.678909 3.619709 32 H 8.064181 6.863281 6.602602 4.738601 3.123292 33 H 6.733471 3.333624 4.882844 4.252694 2.134318 34 H 4.167511 4.768584 5.749076 0.974407 3.205788 35 H 2.834129 2.249061 6.201936 3.358337 4.123154 36 H 2.452943 7.155167 10.634940 6.079564 6.864206 37 H 4.417864 8.635903 11.407944 6.615299 7.303329 38 H 6.771311 10.731424 12.759044 8.029155 8.816457 39 H 7.120636 9.729516 9.896728 5.847935 7.484461 40 H 4.918396 7.346401 8.080675 3.672002 5.632079 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833872 4.506055 2.588908 5.989595 6.017003 43 H 7.290962 2.556563 4.508561 5.760934 5.360592 44 H 4.095606 2.295634 6.137425 3.359446 2.079210 45 H 3.531134 3.836342 6.740426 2.706481 2.047882 46 H 4.207349 4.672722 5.545348 2.581724 5.135352 47 H 3.480958 4.401449 6.594067 3.918221 5.940726 48 H 4.619050 3.528791 4.881748 3.306435 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.440001 0.000000 9 N 9.221730 11.335955 7.628718 0.000000 10 C 1.319547 1.359518 5.765821 10.028894 0.000000 11 C 2.201706 1.320549 5.659909 11.372619 2.088753 12 C 2.435184 3.602513 3.347876 10.005295 3.474669 13 C 3.281583 4.363147 2.970034 10.017042 4.256038 14 C 4.614916 5.856615 2.477575 10.049216 5.711662 15 C 5.708347 6.852551 3.164748 10.351292 6.721961 16 C 4.746390 6.426386 1.301641 8.885747 6.005530 17 C 6.095565 8.072902 2.308068 7.753232 7.412708 18 C 5.300146 7.400035 1.381214 6.860128 6.607791 19 C 8.295190 10.461111 6.488171 1.157900 9.184266 20 C 5.688513 7.914074 2.466488 5.385958 6.922284 21 C 6.605522 8.850468 3.731731 4.830875 7.803731 22 C 7.327059 9.581316 4.877036 3.508207 8.423898 23 C 7.238146 9.459989 5.082548 2.596100 8.242299 24 C 6.411014 8.588839 4.250775 3.508679 7.410160 25 C 5.580303 7.773360 2.869359 4.832234 6.705523 26 C 3.969621 4.256903 4.434584 11.373167 4.567138 27 C 4.312670 4.309178 5.217369 11.586843 4.640878 28 C 5.377029 4.839423 6.565847 12.915733 5.455318 29 C 6.069540 5.299614 7.224103 13.979026 6.134902 30 C 5.831252 5.253274 6.684091 13.810303 6.078597 31 C 4.848590 4.749850 5.348266 12.569636 5.342711 32 H 2.099577 2.151986 6.398145 9.764700 1.080719 33 H 3.230004 2.150677 6.133208 12.301271 3.149908 34 H 3.211051 4.971274 1.980661 8.182133 4.333007 35 H 5.108513 6.102236 3.321220 10.943795 6.143110 36 H 6.971867 8.971947 3.350852 7.706127 8.278051 37 H 6.975613 9.170265 4.068835 5.637080 8.198647 38 H 8.161116 10.398740 5.836392 3.487354 9.230248 39 H 6.662976 8.735077 4.893382 3.488284 7.541089 40 H 5.157657 7.243301 2.520718 5.648094 6.253288 41 H 4.111624 4.389526 4.986051 10.811003 4.449070 42 H 7.006143 6.006452 8.299227 14.989430 6.942932 43 H 6.628005 5.931855 7.431493 14.702422 6.852204 44 H 3.263929 3.971581 4.035161 10.905895 4.128779 45 H 2.520534 4.196359 2.732948 9.136646 3.755407 46 H 5.582470 6.869950 2.968753 9.613715 6.583304 47 H 6.623252 7.853285 3.464864 10.531728 7.699152 48 H 6.029782 6.830698 4.169718 11.309410 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956820 2.518863 1.506650 2.483361 17 C 7.216131 4.762574 4.810850 3.914174 4.677969 18 C 6.679939 4.355456 4.268885 3.669824 4.344521 19 C 10.412432 8.933028 8.937483 8.922830 9.255376 20 C 7.406605 5.333726 5.287484 4.936683 5.475791 21 C 8.395580 6.366468 6.524369 6.143406 6.765573 22 C 9.282183 7.446367 7.594302 7.342912 7.879935 23 C 9.283204 7.636357 7.628862 7.537184 7.918811 24 C 8.400528 6.804243 6.608361 6.600206 6.859805 25 C 7.416362 5.607129 5.351346 5.237278 5.549128 26 C 3.205051 2.506499 1.523988 2.531164 3.006682 27 C 3.591343 3.568493 2.536906 3.623829 3.675714 28 C 4.220111 4.698522 3.806954 4.769014 4.684300 29 C 4.521513 5.054151 4.348047 5.121370 5.137970 30 C 4.215625 4.367803 3.843125 4.414513 4.680409 31 C 3.560055 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181541 6.618163 7.567672 33 H 1.081516 2.857155 3.536847 4.810822 5.839701 34 H 4.344990 2.644030 1.931056 2.511131 3.073744 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138830 5.719231 5.868830 4.950113 5.679101 37 H 8.631056 6.513477 6.807152 6.304110 7.042807 38 H 10.121061 8.306004 8.554362 8.274366 8.861070 39 H 8.655353 7.268876 6.957672 7.080552 7.202535 40 H 6.863041 5.126760 4.639483 4.612940 4.771901 41 H 3.903429 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099150 5.430978 6.173195 6.107125 43 H 4.869471 5.044342 4.688180 5.085113 5.397610 44 H 2.736872 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000135 4.197923 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155657 3.758782 2.487210 3.722257 1.400410 26 C 3.861040 6.236403 5.759129 10.320608 6.778022 27 C 4.886954 7.253009 6.586175 10.598138 7.418831 28 C 6.137008 8.538144 7.936203 11.945578 8.800209 29 C 6.574822 8.974273 8.560965 12.969362 9.574443 30 C 5.854365 8.178977 7.946970 12.751155 9.092725 31 C 4.506404 6.813598 6.585583 11.491140 7.752206 32 H 6.800954 8.037800 7.141594 9.013370 7.249249 33 H 5.688447 7.594444 7.199039 11.309703 8.077203 34 H 2.491257 4.247040 3.231131 7.128122 3.831412 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735065 2.724641 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776130 4.027193 2.685654 4.597741 2.150615 41 H 4.925264 7.181243 6.338299 9.865981 6.985616 42 H 7.639988 10.041023 9.639103 13.994546 10.647899 43 H 6.488037 8.719369 8.630782 13.625223 9.850589 44 H 3.343496 5.070238 4.941660 9.816829 6.063086 45 H 2.571175 3.922993 3.505253 8.052833 4.428924 46 H 2.756833 4.791373 4.174454 8.554515 5.069078 47 H 2.695188 4.494790 4.396061 9.427251 5.581500 48 H 3.437663 5.711769 5.399371 10.229828 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038551 9.087106 9.049373 7.956412 6.741347 27 C 8.739949 9.658229 9.424160 8.217696 7.125141 28 C 10.121846 11.044148 10.792497 9.567735 8.495602 29 C 10.855157 11.876524 11.753649 10.587233 9.434988 30 C 10.305357 11.424063 11.462453 10.392192 9.154370 31 C 8.942300 10.082119 10.176095 9.154734 7.887658 32 H 8.048636 8.503704 8.213327 7.426201 6.909783 33 H 9.089045 10.063288 10.127714 9.232995 8.166717 34 H 5.156343 6.042673 5.873919 4.757751 3.575215 35 H 6.798052 8.069639 8.394678 7.545851 6.169770 36 H 2.924918 4.245388 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131637 8.763879 7.502329 6.511010 42 H 11.934484 12.946269 12.797310 11.611542 10.479498 43 H 11.012997 12.183752 12.307883 11.286791 10.016965 44 H 7.009463 8.170203 8.489768 7.732960 6.498178 45 H 5.364074 6.455510 6.741305 6.028923 4.846382 46 H 6.425896 7.411585 7.280931 6.125778 4.894346 47 H 6.780933 7.934567 8.076237 7.110935 5.798669 48 H 7.825972 8.926855 8.916380 7.805784 6.523909 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535164 5.465454 6.248034 7.018909 7.073679 33 H 3.043389 3.535413 3.903449 3.882103 3.429771 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742732 4.021999 4.969545 5.021420 4.065673 36 H 7.287442 8.326982 9.605654 10.008374 9.166593 37 H 8.326547 9.166705 10.530603 11.147781 10.474273 38 H 10.060948 10.677071 12.063199 12.864152 12.365075 39 H 8.193290 8.272400 9.574389 10.688349 10.633556 40 H 5.932021 6.200028 7.550992 8.542361 8.354835 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347711 3.694714 4.801073 5.517394 5.290659 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178250 3.939114 4.281685 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961670 4.921656 0.000000 35 H 2.796336 7.125309 4.721915 3.516438 0.000000 36 H 7.805338 8.858830 8.519218 5.287650 5.201735 37 H 9.092714 8.513565 9.254376 5.685300 6.805149 38 H 11.009556 9.271974 10.903661 7.066650 8.938746 39 H 9.468690 7.461776 9.518615 5.038150 8.088732 40 H 7.144365 6.516280 7.579617 2.784553 5.628417 41 H 3.371822 5.125758 4.123359 3.185477 4.516190 42 H 3.388289 7.777647 4.644108 6.937029 6.028225 43 H 2.134511 7.867190 3.944000 6.556891 4.533771 44 H 2.798986 5.164916 2.695698 3.630444 2.580866 45 H 4.098878 4.603508 3.799224 2.525210 3.094377 46 H 4.288898 7.318330 6.175752 2.625882 3.062902 47 H 4.442381 8.544995 6.759643 3.896198 2.514975 48 H 3.112248 7.776653 5.646725 3.726851 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305002 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867467 10.173470 7.452294 5.538362 42 H 11.070582 12.230869 13.938225 11.673685 9.567557 43 H 9.655064 11.096171 13.091519 11.582440 9.261771 44 H 5.956390 7.008736 8.972752 8.261455 6.070536 45 H 4.828852 5.473637 7.276925 6.600841 4.537992 46 H 5.804521 6.861496 8.438855 6.353936 4.009620 47 H 5.388495 6.969278 8.867956 7.527701 5.133070 48 H 6.710686 8.105675 9.918601 8.071383 5.681044 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523200 6.480492 6.127450 4.755514 4.377113 47 H 4.896290 6.911278 6.020664 4.916138 4.848291 48 H 3.518213 5.184324 4.622895 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992218153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000002 0.000010 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3122 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000058 -0.000003052 -0.000001309 2 9 -0.000000977 -0.000001311 -0.000000265 3 9 0.000001083 0.000003002 0.000000942 4 8 0.000000449 0.000000860 0.000000262 5 7 -0.000001841 0.000000641 0.000000980 6 7 -0.000002306 0.000001645 0.000001162 7 7 -0.000002830 0.000002311 0.000001755 8 7 0.000000643 -0.000000930 -0.000000335 9 7 0.000001283 0.000001248 0.000000150 10 6 -0.000002644 0.000002100 0.000001771 11 6 -0.000002825 0.000001193 0.000001374 12 6 -0.000001340 -0.000000230 0.000000272 13 6 -0.000000120 0.000000025 0.000000031 14 6 0.000000580 -0.000001084 -0.000000706 15 6 0.000001906 -0.000000877 -0.000000903 16 6 0.000000475 -0.000001589 -0.000000770 17 6 0.000000204 -0.000002762 -0.000001167 18 6 0.000000554 -0.000001550 -0.000000974 19 6 0.000001250 0.000000641 0.000000096 20 6 0.000000566 -0.000000974 -0.000000535 21 6 0.000000138 -0.000001497 -0.000000833 22 6 0.000000228 -0.000000921 -0.000000447 23 6 0.000000924 0.000000194 -0.000000239 24 6 0.000001420 0.000000751 -0.000000257 25 6 0.000001122 0.000000200 -0.000000281 26 6 -0.000000020 0.000000416 0.000000161 27 6 0.000000531 0.000001532 0.000000479 28 6 0.000000589 0.000001908 0.000000669 29 6 0.000000095 0.000001269 0.000000493 30 6 -0.000000410 0.000000148 0.000000161 31 6 -0.000000487 -0.000000275 0.000000059 32 1 -0.000002849 0.000003017 0.000002084 33 1 -0.000002634 0.000000883 0.000001088 34 1 0.000000492 0.000000576 0.000000079 35 1 0.000000121 -0.000001776 -0.000000792 36 1 0.000000025 -0.000003409 -0.000001439 37 1 -0.000000308 -0.000002399 -0.000000900 38 1 0.000000002 -0.000001408 -0.000000544 39 1 0.000001901 0.000001604 0.000000147 40 1 0.000001565 0.000000592 -0.000000182 41 1 0.000000896 0.000002092 0.000000619 42 1 0.000000168 0.000001592 0.000000617 43 1 -0.000000796 -0.000000424 0.000000057 44 1 -0.000001920 -0.000000923 0.000000149 45 1 -0.000001539 -0.000000602 0.000000189 46 1 0.000002333 -0.000000192 -0.000000752 47 1 0.000002347 -0.000001650 -0.000001374 48 1 0.000002015 -0.000000599 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001288 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 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 78 DE= -2.36D-11 DEPred=-1.17D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00177 0.00287 0.00344 0.00707 Eigenvalues --- 0.00810 0.00991 0.01274 0.01498 0.01646 Eigenvalues --- 0.01747 0.01822 0.01918 0.02097 0.02102 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02205 Eigenvalues --- 0.02207 0.02213 0.02227 0.02234 0.02244 Eigenvalues --- 0.02266 0.02268 0.02289 0.02310 0.02399 Eigenvalues --- 0.02489 0.02645 0.02822 0.03598 0.04416 Eigenvalues --- 0.04800 0.04882 0.05183 0.05425 0.05571 Eigenvalues --- 0.05664 0.06003 0.06019 0.06723 0.07075 Eigenvalues --- 0.07939 0.08482 0.08824 0.09506 0.12818 Eigenvalues --- 0.14712 0.15617 0.15915 0.15969 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16025 0.16055 0.16222 0.17483 0.17851 Eigenvalues --- 0.18985 0.19889 0.21775 0.21957 0.22051 Eigenvalues --- 0.22760 0.22949 0.23298 0.23657 0.24134 Eigenvalues --- 0.24656 0.24787 0.24883 0.24955 0.25079 Eigenvalues --- 0.25202 0.25644 0.25932 0.26189 0.27197 Eigenvalues --- 0.28312 0.29414 0.30170 0.30570 0.31336 Eigenvalues --- 0.33310 0.33982 0.34406 0.34536 0.34630 Eigenvalues --- 0.34665 0.34740 0.34968 0.35397 0.35492 Eigenvalues --- 0.35509 0.35534 0.35546 0.35592 0.35667 Eigenvalues --- 0.35825 0.36003 0.36253 0.36399 0.37782 Eigenvalues --- 0.39204 0.39366 0.40230 0.42542 0.42722 Eigenvalues --- 0.43097 0.43923 0.45826 0.46103 0.46597 Eigenvalues --- 0.46879 0.47024 0.47169 0.47516 0.47680 Eigenvalues --- 0.48060 0.49606 0.50382 0.51036 0.52437 Eigenvalues --- 0.53166 0.53676 0.54201 0.56159 0.60072 Eigenvalues --- 0.65050 0.68628 1.30447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.07456554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37011 0.62989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 0.00000 1.92534 A27 1.93803 -0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 0.00000 -0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.040410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.946471 6.664009 2 9 0 -2.012778 10.802647 2.890073 3 9 0 2.348973 9.531843 -0.058563 4 8 0 1.107074 8.410627 4.440550 5 7 0 1.134673 11.169464 5.058022 6 7 0 2.181918 10.899841 5.862988 7 7 0 2.704206 12.552604 4.414237 8 7 0 -0.482832 7.355925 6.490468 9 7 0 3.712417 4.226397 12.040538 10 6 0 3.095891 11.753403 5.441929 11 6 0 1.464761 12.150869 4.199220 12 6 0 -0.086654 10.392497 5.137518 13 6 0 -0.045099 9.172600 4.181970 14 6 0 -1.330105 8.307383 4.365558 15 6 0 -1.303056 7.078787 3.446436 16 6 0 -1.462958 7.860286 5.798195 17 6 0 -2.194793 7.255409 8.035220 18 6 0 -0.875938 7.013129 7.769416 19 6 0 2.938028 4.699547 11.321383 20 6 0 0.107560 6.424897 8.696865 21 6 0 -0.142917 6.372972 10.074330 22 6 0 0.779644 5.805082 10.938671 23 6 0 1.975818 5.286809 10.428245 24 6 0 2.242454 5.340892 9.055921 25 6 0 1.310283 5.907867 8.199588 26 6 0 0.060301 9.664762 2.743496 27 6 0 1.174481 9.354230 1.964872 28 6 0 1.264596 9.844100 0.671033 29 6 0 0.284932 10.642510 0.103250 30 6 0 -0.831515 10.958389 0.871062 31 6 0 -0.921439 10.467676 2.162819 32 1 0 4.075764 11.805688 5.894774 33 1 0 0.778504 12.534896 3.456756 34 1 0 0.975845 7.977025 5.303241 35 1 0 -2.195572 8.927432 4.118257 36 1 0 -2.751350 7.050641 8.937677 37 1 0 -1.056992 6.793798 10.479173 38 1 0 0.584514 5.768002 12.004336 39 1 0 3.171522 4.938061 8.668729 40 1 0 1.505956 5.947308 7.134321 41 1 0 1.965208 8.737785 2.372427 42 1 0 0.398068 11.004596 -0.911448 43 1 0 -1.631131 11.579072 0.484346 44 1 0 -0.934586 11.038100 4.903029 45 1 0 -0.171751 10.052246 6.171083 46 1 0 -0.414858 6.478785 3.655050 47 1 0 -2.190683 6.464225 3.610625 48 1 0 -1.282610 7.385438 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827371 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661097 4.226016 4.800151 0.000000 5 N 5.455174 3.839402 5.507792 2.827227 0.000000 6 N 5.986285 5.142289 6.079810 3.061830 1.348105 7 N 7.641774 5.256936 5.408986 4.439312 2.188829 8 N 2.555538 5.213776 7.459460 2.800421 4.383069 9 N 9.343930 12.639459 13.281377 9.058444 10.178726 10 C 7.259340 5.789163 5.979016 4.016503 2.082005 11 C 6.584711 3.952828 5.076401 3.765048 1.345234 12 C 4.072759 2.988175 5.802781 2.416311 1.449703 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440518 3.840071 15 C 3.723107 3.831498 5.624928 2.927591 5.027263 16 C 1.734242 4.173364 7.185161 2.958233 4.271557 17 C 1.717015 6.252085 9.557055 5.015826 5.938761 18 C 2.539577 6.281786 8.832963 4.119064 5.354375 19 C 8.188858 11.525853 12.377449 8.029344 9.183768 20 C 3.984578 7.574916 9.556912 4.801913 6.066882 21 C 4.696789 8.644765 10.902455 6.119968 7.057048 22 C 6.071795 9.876903 11.717112 7.008685 7.967727 23 C 6.755483 10.156643 11.319572 6.809218 8.009522 24 C 6.293525 9.271216 10.032409 5.658092 7.154203 25 C 4.977552 7.949374 9.077948 4.520561 6.130634 26 C 5.240622 2.369373 3.620390 2.355542 2.962336 27 C 6.417442 3.621123 2.346331 2.650266 3.586674 28 C 7.575651 4.072362 1.343759 4.035953 4.584664 29 C 7.801419 3.615453 2.349474 4.946654 5.054652 30 C 6.868311 2.344365 3.607595 4.794837 4.630452 31 C 5.548488 1.353561 4.062747 3.678909 3.619710 32 H 8.064204 6.863284 6.602606 4.738599 3.123291 33 H 6.733498 3.333628 4.882845 4.252693 2.134318 34 H 4.167517 4.768584 5.749077 0.974407 3.205780 35 H 2.834130 2.249062 6.201937 3.358337 4.123154 36 H 2.452943 7.155176 10.634942 6.079569 6.864226 37 H 4.417863 8.635903 11.407952 6.615307 7.303336 38 H 6.771310 10.731419 12.759050 8.029159 8.816447 39 H 7.120637 9.729502 9.896719 5.847920 7.484406 40 H 4.918398 7.346390 8.080665 3.671982 5.632032 41 H 6.582738 4.511761 2.586023 2.262865 3.716890 42 H 8.833877 4.506055 2.588908 5.989595 6.017005 43 H 7.290972 2.556564 4.508561 5.760934 5.360594 44 H 4.095636 2.295633 6.137424 3.359446 2.079210 45 H 3.531161 3.836340 6.740427 2.706483 2.047882 46 H 4.207334 4.672720 5.545345 2.581724 5.135352 47 H 3.480933 4.401448 6.594066 3.918222 5.940726 48 H 4.619036 3.528787 4.881748 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478164 6.439985 0.000000 9 N 9.221681 11.335902 7.628718 0.000000 10 C 1.319547 1.359518 5.765804 10.028836 0.000000 11 C 2.201706 1.320549 5.659895 11.372576 2.088753 12 C 2.435184 3.602513 3.347864 10.005269 3.474669 13 C 3.281583 4.363148 2.970029 10.017032 4.256038 14 C 4.614915 5.856615 2.477576 10.049218 5.711661 15 C 5.708346 6.852552 3.164760 10.351313 6.721961 16 C 4.746389 6.426387 1.301641 8.885747 6.005530 17 C 6.095578 8.072917 2.308068 7.753232 7.412722 18 C 5.300139 7.400030 1.381214 6.860128 6.607784 19 C 8.295144 10.461062 6.488171 1.157900 9.184213 20 C 5.688492 7.914055 2.466488 5.385959 6.922261 21 C 6.605513 8.850459 3.731731 4.830875 7.803721 22 C 7.327039 9.581296 4.877036 3.508206 8.423877 23 C 7.238106 9.459948 5.082548 2.596101 8.242254 24 C 6.410959 8.588785 4.250775 3.508679 7.410100 25 C 5.580255 7.773315 2.869360 4.832234 6.705472 26 C 3.969623 4.256905 4.434581 11.373159 4.567140 27 C 4.312672 4.309181 5.217367 11.586838 4.640880 28 C 5.377031 4.839427 6.565846 12.915729 5.455321 29 C 6.069543 5.299618 7.224102 13.979020 6.134905 30 C 5.831254 5.253279 6.684089 13.810294 6.078601 31 C 4.848591 4.749854 5.348262 12.569627 5.342714 32 H 2.099577 2.151986 6.398127 9.764634 1.080719 33 H 3.230004 2.150677 6.133197 12.301232 3.149908 34 H 3.211040 4.971266 1.980659 8.182127 4.332996 35 H 5.108512 6.102237 3.321219 10.943793 6.143110 36 H 6.971885 8.971968 3.350852 7.706127 8.278071 37 H 6.975621 9.170273 4.068835 5.637080 8.198655 38 H 8.161104 10.398727 5.836392 3.487354 9.230234 39 H 6.662906 8.735007 4.893383 3.488284 7.541010 40 H 5.157596 7.243245 2.520719 5.648094 6.253225 41 H 4.111626 4.389528 4.986050 10.811000 4.449072 42 H 7.006146 6.006457 8.299225 14.989424 6.942936 43 H 6.628007 5.931860 7.431491 14.702412 6.852208 44 H 3.263929 3.971581 4.035152 10.905868 4.128779 45 H 2.520534 4.196358 2.732933 9.136617 3.755407 46 H 5.582469 6.869949 2.968768 9.613743 6.583303 47 H 6.623251 7.853285 3.464878 10.531757 7.699152 48 H 6.029783 6.830699 4.169728 11.309432 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956822 2.518864 1.506650 2.483361 17 C 7.216146 4.762588 4.810856 3.914174 4.677963 18 C 6.679936 4.355454 4.268884 3.669824 4.344526 19 C 10.412392 8.933003 8.937475 8.922832 9.255397 20 C 7.406589 5.333715 5.287480 4.936684 5.475803 21 C 8.395573 6.366464 6.524369 6.143407 6.765581 22 C 9.282166 7.446356 7.594300 7.342913 7.879947 23 C 9.283170 7.636336 7.628855 7.537186 7.918830 24 C 8.400484 6.804214 6.608349 6.600208 6.859828 25 C 7.416325 5.607103 5.351335 5.237281 5.549149 26 C 3.205053 2.506499 1.523988 2.531164 3.006681 27 C 3.591345 3.568493 2.536906 3.623829 3.675713 28 C 4.220113 4.698522 3.806954 4.769013 4.684298 29 C 4.521517 5.054151 4.348047 5.121370 5.137968 30 C 4.215629 4.367803 3.843125 4.414513 4.680407 31 C 3.560059 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181540 6.618161 7.567672 33 H 1.081516 2.857155 3.536848 4.810824 5.839703 34 H 4.344983 2.644026 1.931055 2.511134 3.073752 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138851 5.719249 5.868837 4.950112 5.679091 37 H 8.631063 6.513483 6.807157 6.304111 7.042809 38 H 10.121050 8.305998 8.554361 8.274367 8.861080 39 H 8.655295 7.268839 6.957656 7.080555 7.202563 40 H 6.862994 5.126727 4.639467 4.612943 4.771927 41 H 3.903430 3.820202 2.739498 3.875165 3.819335 42 H 5.345157 6.099149 5.430978 6.173195 6.107123 43 H 4.869475 5.044342 4.688180 5.085113 5.397608 44 H 2.736872 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000135 4.197924 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236407 5.759129 10.320601 6.778020 27 C 4.886954 7.253012 6.586175 10.598135 7.418830 28 C 6.137008 8.538147 7.936204 11.945574 8.800208 29 C 6.574823 8.974277 8.560966 12.969357 9.574442 30 C 5.854366 8.178982 7.946970 12.751147 9.092722 31 C 4.506405 6.813603 6.585583 11.491131 7.752203 32 H 6.800953 8.037812 7.141586 9.013310 7.249225 33 H 5.688451 7.594459 7.199036 11.309668 8.077190 34 H 2.491259 4.247045 3.231132 7.128117 3.831410 35 H 2.120782 4.258904 4.328620 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338300 9.865980 6.985616 42 H 7.639989 10.041027 9.639103 13.994542 10.647897 43 H 6.488039 8.719374 8.630782 13.625214 9.850586 44 H 3.343501 5.070256 4.941660 9.816804 6.063076 45 H 2.571177 3.923010 3.505250 8.052807 4.428911 46 H 2.756833 4.791367 4.174461 8.554542 5.069094 47 H 2.695187 4.494778 4.396066 9.427277 5.581514 48 H 3.437663 5.711763 5.399375 10.229849 6.521316 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038551 9.087105 9.049367 7.956402 6.741339 27 C 8.739952 9.658231 9.424157 8.217689 7.125134 28 C 10.121849 11.044150 10.792494 9.567729 8.495596 29 C 10.855158 11.876523 11.753644 10.587226 9.434981 30 C 10.305356 11.424061 11.462447 10.392183 9.154363 31 C 8.942299 10.082116 10.176087 9.154724 7.887650 32 H 8.048625 8.503680 8.213276 7.426133 6.909727 33 H 9.089038 10.063273 10.127684 9.232956 8.166685 34 H 5.156347 6.042674 5.873915 4.757741 3.575204 35 H 6.798049 8.069637 8.394676 7.545851 6.169769 36 H 2.924917 4.245388 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328016 9.131640 8.763878 7.502322 6.511004 42 H 11.934486 12.946269 12.797306 11.611535 10.479492 43 H 11.012996 12.183748 12.307875 11.286782 10.016958 44 H 7.009459 8.170192 8.489747 7.732934 6.498155 45 H 5.364069 6.455498 6.741281 6.028891 4.846352 46 H 6.425909 7.411602 7.280955 6.125807 4.894373 47 H 6.780941 7.934581 8.076261 7.110965 5.798696 48 H 7.825980 8.926866 8.916399 7.805806 6.523929 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465456 6.248037 7.018913 7.073683 33 H 3.043391 3.535414 3.903451 3.882106 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969547 5.021421 4.065675 36 H 7.287447 8.326985 9.605657 10.008378 9.166599 37 H 8.326552 9.166711 10.530609 11.147785 10.474276 38 H 10.060949 10.677075 12.063202 12.864153 12.365073 39 H 8.193277 8.272389 9.574379 10.688338 10.633544 40 H 5.932008 6.200016 7.550982 8.542352 8.354826 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688318 6.113556 5.417250 46 H 3.347708 3.694710 4.801069 5.517390 5.290656 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667942 3.178250 3.939113 4.281683 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961659 4.921650 0.000000 35 H 2.796338 7.125308 4.721918 3.516439 0.000000 36 H 7.805345 8.858849 8.519238 5.287655 5.201735 37 H 9.092717 8.513573 9.254382 5.685307 6.805146 38 H 11.009554 9.271959 10.903651 7.066654 8.938742 39 H 9.468677 7.461687 9.518566 5.038135 8.088731 40 H 7.144355 6.516211 7.579577 2.784533 5.628418 41 H 3.371822 5.125759 4.123359 3.185478 4.516190 42 H 3.388289 7.777651 4.644111 6.937030 6.028226 43 H 2.134511 7.867194 3.944004 6.556891 4.533773 44 H 2.798984 5.164916 2.695697 3.630441 2.580867 45 H 4.098877 4.603508 3.799224 2.525206 3.094374 46 H 4.288895 7.318329 6.175752 2.625892 3.062902 47 H 4.442380 8.544994 6.759645 3.896205 2.514975 48 H 3.112245 7.776654 5.646726 3.726859 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305000 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867475 10.173476 7.452283 5.538349 42 H 11.070586 12.230874 13.938227 11.673675 9.567548 43 H 9.655071 11.096173 13.091516 11.582428 9.261763 44 H 5.956412 7.008742 8.972745 8.261422 6.070508 45 H 4.828873 5.473644 7.276917 6.600803 4.537956 46 H 5.804512 6.861502 8.438870 6.353970 4.009653 47 H 5.388480 6.969277 8.867966 7.527738 5.133106 48 H 6.710677 8.105677 9.918611 8.071410 5.681068 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480488 6.127447 4.755514 4.377115 47 H 4.896289 6.911277 6.020663 4.916139 4.848291 48 H 3.518215 5.184322 4.622892 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994723218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000022 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2214 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3176 2671. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000174 -0.000003033 -0.000001321 2 9 -0.000001012 -0.000001323 -0.000000261 3 9 0.000001082 0.000003012 0.000000941 4 8 0.000000452 0.000000852 0.000000270 5 7 -0.000002197 0.000000834 0.000000785 6 7 -0.000002026 0.000001429 0.000001364 7 7 -0.000003121 0.000002125 0.000001788 8 7 0.000000609 -0.000000967 -0.000000599 9 7 0.000001234 0.000001214 0.000000106 10 6 -0.000002588 0.000002339 0.000001690 11 6 -0.000002526 0.000001316 0.000001281 12 6 -0.000001426 -0.000000406 0.000000254 13 6 -0.000000120 0.000000069 0.000000107 14 6 0.000000644 -0.000001124 -0.000000597 15 6 0.000001904 -0.000000885 -0.000000909 16 6 0.000000282 -0.000001512 -0.000000800 17 6 0.000000104 -0.000002672 -0.000001139 18 6 0.000000467 -0.000001575 -0.000000814 19 6 0.000001208 0.000000732 0.000000051 20 6 0.000000604 -0.000000972 -0.000000537 21 6 0.000000201 -0.000001504 -0.000000688 22 6 0.000000350 -0.000000937 -0.000000534 23 6 0.000000891 0.000000182 -0.000000188 24 6 0.000001328 0.000000742 -0.000000170 25 6 0.000001274 0.000000102 -0.000000279 26 6 0.000000018 0.000000407 0.000000150 27 6 0.000000552 0.000001527 0.000000491 28 6 0.000000545 0.000001928 0.000000662 29 6 0.000000122 0.000001260 0.000000474 30 6 -0.000000403 0.000000122 0.000000181 31 6 -0.000000465 -0.000000258 0.000000026 32 1 -0.000002877 0.000003000 0.000002108 33 1 -0.000002581 0.000000844 0.000001165 34 1 0.000000506 0.000000597 0.000000048 35 1 0.000000123 -0.000001784 -0.000000798 36 1 0.000000028 -0.000003425 -0.000001420 37 1 -0.000000319 -0.000002346 -0.000000899 38 1 0.000000013 -0.000001371 -0.000000579 39 1 0.000001866 0.000001565 0.000000134 40 1 0.000001542 0.000000567 -0.000000224 41 1 0.000000891 0.000002117 0.000000630 42 1 0.000000168 0.000001583 0.000000630 43 1 -0.000000817 -0.000000432 0.000000056 44 1 -0.000001883 -0.000000907 0.000000150 45 1 -0.000001528 -0.000000585 0.000000208 46 1 0.000002322 -0.000000177 -0.000000765 47 1 0.000002357 -0.000001651 -0.000001380 48 1 0.000002028 -0.000000618 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000032 Search for a local minimum. Step number 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 79 DE= -6.00D-11 DEPred=-2.04D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00208 0.00300 0.00347 0.00693 Eigenvalues --- 0.00769 0.01003 0.01276 0.01401 0.01647 Eigenvalues --- 0.01732 0.01817 0.01916 0.02098 0.02105 Eigenvalues --- 0.02151 0.02161 0.02190 0.02197 0.02202 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02266 0.02270 0.02290 0.02295 0.02398 Eigenvalues --- 0.02489 0.02647 0.02819 0.03588 0.04414 Eigenvalues --- 0.04768 0.04915 0.05156 0.05398 0.05564 Eigenvalues --- 0.05662 0.05925 0.05996 0.06736 0.07050 Eigenvalues --- 0.07921 0.08500 0.08792 0.09457 0.12816 Eigenvalues --- 0.14612 0.15590 0.15830 0.15969 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16019 0.16033 0.16208 0.17568 0.17837 Eigenvalues --- 0.19008 0.19679 0.21708 0.21987 0.22082 Eigenvalues --- 0.22862 0.22937 0.23298 0.23628 0.24149 Eigenvalues --- 0.24639 0.24790 0.24847 0.24949 0.25100 Eigenvalues --- 0.25174 0.25560 0.25923 0.26109 0.27633 Eigenvalues --- 0.28061 0.29408 0.30150 0.30546 0.31244 Eigenvalues --- 0.33264 0.33975 0.34418 0.34524 0.34611 Eigenvalues --- 0.34655 0.34754 0.34936 0.35388 0.35490 Eigenvalues --- 0.35498 0.35533 0.35545 0.35587 0.35652 Eigenvalues --- 0.35813 0.36000 0.36199 0.36371 0.37560 Eigenvalues --- 0.39158 0.39373 0.40045 0.42493 0.42632 Eigenvalues --- 0.43168 0.43937 0.45826 0.46078 0.46459 Eigenvalues --- 0.46882 0.47041 0.47128 0.47407 0.47678 Eigenvalues --- 0.48059 0.49558 0.50210 0.50553 0.52707 Eigenvalues --- 0.53275 0.53734 0.54171 0.56177 0.60052 Eigenvalues --- 0.65000 0.68456 1.30375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.05523316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65911 0.34089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -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 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.764125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.946486 6.664015 2 9 0 -2.012780 10.802643 2.890069 3 9 0 2.348976 9.531842 -0.058561 4 8 0 1.107077 8.410633 4.440553 5 7 0 1.134668 11.169471 5.058021 6 7 0 2.181912 10.899853 5.862988 7 7 0 2.704200 12.552612 4.414233 8 7 0 -0.482830 7.355925 6.490468 9 7 0 3.712412 4.226376 12.040532 10 6 0 3.095885 11.753414 5.441928 11 6 0 1.464755 12.150875 4.199216 12 6 0 -0.086657 10.392501 5.137517 13 6 0 -0.045098 9.172602 4.181971 14 6 0 -1.330102 8.307383 4.365559 15 6 0 -1.303048 7.078784 3.446440 16 6 0 -1.462956 7.860289 5.798197 17 6 0 -2.194789 7.255422 8.035226 18 6 0 -0.875936 7.013134 7.769419 19 6 0 2.938024 4.699531 11.321379 20 6 0 0.107560 6.424897 8.696866 21 6 0 -0.142914 6.372973 10.074332 22 6 0 0.779646 5.805078 10.938671 23 6 0 1.975816 5.286798 10.428243 24 6 0 2.242449 5.340880 9.055918 25 6 0 1.310280 5.907860 8.199587 26 6 0 0.060302 9.664762 2.743496 27 6 0 1.174484 9.354231 1.964874 28 6 0 1.264598 9.844098 0.671033 29 6 0 0.284933 10.642505 0.103248 30 6 0 -0.831516 10.958383 0.871059 31 6 0 -0.921439 10.467672 2.162816 32 1 0 4.075757 11.805702 5.894774 33 1 0 0.778498 12.534899 3.456751 34 1 0 0.975846 7.977029 5.303244 35 1 0 -2.195570 8.927429 4.118255 36 1 0 -2.751345 7.050659 8.937684 37 1 0 -1.056986 6.793804 10.479175 38 1 0 0.584517 5.768000 12.004336 39 1 0 3.171515 4.938044 8.668725 40 1 0 1.505951 5.947299 7.134319 41 1 0 1.965211 8.737788 2.372430 42 1 0 0.398069 11.004589 -0.911451 43 1 0 -1.631132 11.579063 0.484340 44 1 0 -0.934591 11.038102 4.903026 45 1 0 -0.171754 10.052252 6.171082 46 1 0 -0.414850 6.478786 3.655058 47 1 0 -2.190675 6.464221 3.610630 48 1 0 -1.282601 7.385432 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827366 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455164 3.839402 5.507793 2.827227 0.000000 6 N 5.986275 5.142289 6.079812 3.061830 1.348105 7 N 7.641764 5.256935 5.408985 4.439311 2.188829 8 N 2.555538 5.213778 7.459459 2.800422 4.383075 9 N 9.343930 12.639465 13.281377 9.058447 10.178742 10 C 7.259330 5.789162 5.979016 4.016503 2.082005 11 C 6.584701 3.952827 5.076401 3.765047 1.345234 12 C 4.072750 2.988174 5.802781 2.416311 1.449703 13 C 4.022290 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723113 3.831499 5.624928 2.927590 5.027263 16 C 1.734242 4.173363 7.185161 2.958233 4.271556 17 C 1.717015 6.252082 9.557054 5.015825 5.938755 18 C 2.539577 6.281787 8.832962 4.119064 5.354377 19 C 8.188858 11.525858 12.377449 8.029346 9.183783 20 C 3.984578 7.574918 9.556911 4.801914 6.066888 21 C 4.696789 8.644767 10.902454 6.119967 7.057052 22 C 6.071795 9.876907 11.717111 7.008685 7.967735 23 C 6.755483 10.156648 11.319572 6.809220 8.009535 24 C 6.293525 9.271220 10.032409 5.658095 7.154218 25 C 4.977552 7.949377 9.077948 4.520564 6.130646 26 C 5.240619 2.369373 3.620390 2.355542 2.962336 27 C 6.417440 3.621123 2.346331 2.650266 3.586675 28 C 7.575649 4.072362 1.343759 4.035953 4.584665 29 C 7.801417 3.615453 2.349474 4.946654 5.054653 30 C 6.868308 2.344365 3.607595 4.794837 4.630452 31 C 5.548484 1.353561 4.062746 3.678909 3.619711 32 H 8.064195 6.863283 6.602606 4.738598 3.123292 33 H 6.733489 3.333628 4.882844 4.252693 2.134318 34 H 4.167515 4.768584 5.749077 0.974407 3.205783 35 H 2.834130 2.249062 6.201936 3.358337 4.123154 36 H 2.452943 7.155173 10.634941 6.079567 6.864219 37 H 4.417863 8.635905 11.407950 6.615305 7.303337 38 H 6.771310 10.731423 12.759049 8.029159 8.816454 39 H 7.120637 9.729506 9.896720 5.847924 7.484425 40 H 4.918397 7.346392 8.080666 3.671987 5.632046 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833875 4.506055 2.588908 5.989595 6.017006 43 H 7.290968 2.556563 4.508561 5.760934 5.360594 44 H 4.095626 2.295632 6.137424 3.359446 2.079210 45 H 3.531150 3.836340 6.740427 2.706482 2.047882 46 H 4.207339 4.672722 5.545345 2.581724 5.135352 47 H 3.480942 4.401449 6.594065 3.918221 5.940726 48 H 4.619042 3.528790 4.881746 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478170 6.439990 0.000000 9 N 9.221701 11.335922 7.628718 0.000000 10 C 1.319547 1.359518 5.765809 10.028858 0.000000 11 C 2.201706 1.320549 5.659900 11.372593 2.088753 12 C 2.435184 3.602513 3.347869 10.005280 3.474669 13 C 3.281583 4.363147 2.970031 10.017036 4.256037 14 C 4.614915 5.856614 2.477576 10.049217 5.711660 15 C 5.708346 6.852550 3.164754 10.351304 6.721960 16 C 4.746389 6.426386 1.301641 8.885747 6.005529 17 C 6.095572 8.072911 2.308068 7.753232 7.412716 18 C 5.300141 7.400031 1.381214 6.860128 6.607786 19 C 8.295162 10.461081 6.488171 1.157900 9.184233 20 C 5.688499 7.914062 2.466488 5.385959 6.922269 21 C 6.605518 8.850464 3.731731 4.830875 7.803726 22 C 7.327048 9.581305 4.877036 3.508207 8.423886 23 C 7.238121 9.459963 5.082548 2.596101 8.242270 24 C 6.410978 8.588802 4.250775 3.508679 7.410119 25 C 5.580271 7.773329 2.869359 4.832234 6.705488 26 C 3.969624 4.256905 4.434582 11.373162 4.567140 27 C 4.312674 4.309180 5.217368 11.586840 4.640880 28 C 5.377033 4.839426 6.565846 12.915731 5.455322 29 C 6.069544 5.299618 7.224102 13.979022 6.134906 30 C 5.831255 5.253279 6.684089 13.810298 6.078601 31 C 4.848592 4.749854 5.348263 12.569631 5.342714 32 H 2.099577 2.151986 6.398132 9.764658 1.080719 33 H 3.230004 2.150677 6.133202 12.301247 3.149908 34 H 3.211044 4.971268 1.980659 8.182129 4.332999 35 H 5.108513 6.102237 3.321219 10.943794 6.143110 36 H 6.971877 8.971960 3.350852 7.706127 8.278062 37 H 6.975620 9.170273 4.068835 5.637080 8.198655 38 H 8.161111 10.398735 5.836392 3.487354 9.230242 39 H 6.662930 8.735029 4.893382 3.488284 7.541035 40 H 5.157615 7.243260 2.520718 5.648094 6.253243 41 H 4.111627 4.389527 4.986050 10.811001 4.449072 42 H 7.006147 6.006457 8.299226 14.989426 6.942937 43 H 6.628008 5.931860 7.431492 14.702416 6.852208 44 H 3.263929 3.971581 4.035157 10.905881 4.128779 45 H 2.520534 4.196359 2.732939 9.136631 3.755407 46 H 5.582469 6.869948 2.968761 9.613730 6.583302 47 H 6.623252 7.853284 3.464872 10.531744 7.699151 48 H 6.029783 6.830698 4.169724 11.309421 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956821 2.518863 1.506650 2.483361 17 C 7.216140 4.762583 4.810854 3.914174 4.677965 18 C 6.679937 4.355455 4.268885 3.669824 4.344523 19 C 10.412408 8.933014 8.937479 8.922831 9.255387 20 C 7.406595 5.333720 5.287482 4.936683 5.475797 21 C 8.395578 6.366468 6.524370 6.143406 6.765577 22 C 9.282174 7.446363 7.594301 7.342912 7.879940 23 C 9.283183 7.636345 7.628858 7.537185 7.918821 24 C 8.400499 6.804225 6.608353 6.600206 6.859818 25 C 7.416337 5.607112 5.351339 5.237279 5.549140 26 C 3.205053 2.506499 1.523988 2.531164 3.006681 27 C 3.591345 3.568493 2.536906 3.623828 3.675712 28 C 4.220114 4.698522 3.806954 4.769013 4.684298 29 C 4.521517 5.054151 4.348047 5.121370 5.137969 30 C 4.215629 4.367803 3.843125 4.414513 4.680408 31 C 3.560059 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181540 6.618161 7.567670 33 H 1.081516 2.857155 3.536848 4.810823 5.839703 34 H 4.344985 2.644028 1.931055 2.511132 3.073748 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138844 5.719243 5.868835 4.950112 5.679094 37 H 8.631064 6.513484 6.807157 6.304111 7.042807 38 H 10.121058 8.306003 8.554363 8.274367 8.861074 39 H 8.655314 7.268852 6.957661 7.080553 7.202551 40 H 6.863007 5.126737 4.639471 4.612941 4.771916 41 H 3.903430 3.820202 2.739498 3.875165 3.819334 42 H 5.345158 6.099149 5.430978 6.173195 6.107124 43 H 4.869475 5.044342 4.688180 5.085113 5.397609 44 H 2.736872 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765185 4.188676 46 H 6.000135 4.197923 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155657 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236405 5.759129 10.320604 6.778021 27 C 4.886954 7.253011 6.586175 10.598136 7.418830 28 C 6.137007 8.538146 7.936203 11.945576 8.800208 29 C 6.574822 8.974275 8.560965 12.969359 9.574442 30 C 5.854366 8.178980 7.946970 12.751151 9.092723 31 C 4.506405 6.813601 6.585583 11.491134 7.752205 32 H 6.800952 8.037806 7.141587 9.013332 7.249233 33 H 5.688450 7.594455 7.199038 11.309682 8.077195 34 H 2.491258 4.247042 3.231132 7.128119 3.831410 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735064 2.724640 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776130 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865980 6.985615 42 H 7.639988 10.041025 9.639103 13.994544 10.647898 43 H 6.488038 8.719372 8.630782 13.625218 9.850587 44 H 3.343500 5.070251 4.941661 9.816816 6.063082 45 H 2.571175 3.923004 3.505252 8.052819 4.428917 46 H 2.756833 4.791369 4.174457 8.554530 5.069086 47 H 2.695187 4.494782 4.396063 9.427265 5.581507 48 H 3.437663 5.711765 5.399373 10.229840 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038552 9.087107 9.049369 7.956405 6.741341 27 C 8.739951 9.658231 9.424158 8.217691 7.125136 28 C 10.121849 11.044150 10.792495 9.567730 8.495597 29 C 10.855158 11.876524 11.753646 10.587228 9.434983 30 C 10.305357 11.424063 11.462449 10.392185 9.154365 31 C 8.942301 10.082118 10.176090 9.154727 7.887652 32 H 8.048630 8.503690 8.213294 7.426155 6.909744 33 H 9.089043 10.063281 10.127696 9.232969 8.166696 34 H 5.156346 6.042674 5.873917 4.757744 3.575208 35 H 6.798051 8.069638 8.394677 7.545851 6.169769 36 H 2.924917 4.245387 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131640 8.763878 7.502323 6.511005 42 H 11.934486 12.946270 12.797307 11.611536 10.479493 43 H 11.012997 12.183751 12.307878 11.286784 10.016960 44 H 7.009464 8.170199 8.489757 7.732944 6.498164 45 H 5.364074 6.455506 6.741292 6.028904 4.846364 46 H 6.425902 7.411593 7.280944 6.125794 4.894361 47 H 6.780936 7.934574 8.076250 7.110952 5.798685 48 H 7.825975 8.926860 8.916390 7.805796 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465456 6.248038 7.018913 7.073683 33 H 3.043391 3.535414 3.903451 3.882106 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021999 4.969545 5.021420 4.065674 36 H 7.287445 8.326984 9.605655 10.008377 9.166597 37 H 8.326552 9.166710 10.530608 11.147785 10.474276 38 H 10.060950 10.677075 12.063202 12.864154 12.365076 39 H 8.193280 8.272391 9.574381 10.688340 10.633547 40 H 5.932011 6.200018 7.550984 8.542353 8.354827 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347709 3.694711 4.801070 5.517391 5.290657 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667942 3.178249 3.939112 4.281683 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961662 4.921652 0.000000 35 H 2.796337 7.125308 4.721918 3.516439 0.000000 36 H 7.805343 8.858841 8.519232 5.287653 5.201735 37 H 9.092718 8.513573 9.254384 5.685306 6.805148 38 H 11.009557 9.271967 10.903658 7.066654 8.938744 39 H 9.468680 7.461715 9.518582 5.038140 8.088731 40 H 7.144357 6.516231 7.579588 2.784538 5.628416 41 H 3.371822 5.125759 4.123359 3.185477 4.516190 42 H 3.388289 7.777652 4.644111 6.937029 6.028225 43 H 2.134511 7.867194 3.944004 6.556891 4.533772 44 H 2.798984 5.164916 2.695698 3.630442 2.580867 45 H 4.098877 4.603508 3.799224 2.525209 3.094375 46 H 4.288897 7.318327 6.175752 2.625887 3.062902 47 H 4.442380 8.544993 6.759645 3.896202 2.514975 48 H 3.112247 7.776653 5.646727 3.726855 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304999 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867473 10.173474 7.452285 5.538351 42 H 11.070584 12.230874 13.938228 11.673677 9.567549 43 H 9.655068 11.096174 13.091519 11.582431 9.261764 44 H 5.956405 7.008744 8.972752 8.261434 6.070517 45 H 4.828865 5.473645 7.276924 6.600817 4.537968 46 H 5.804514 6.861498 8.438862 6.353955 4.009640 47 H 5.388485 6.969275 8.867960 7.527723 5.133092 48 H 6.710680 8.105675 9.918605 8.071398 5.681058 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523197 6.480489 6.127449 4.755514 4.377114 47 H 4.896288 6.911277 6.020663 4.916139 4.848290 48 H 3.518213 5.184322 4.622893 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993780376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000012 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2945 2737. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000183 -0.000003102 -0.000001351 2 9 -0.000001009 -0.000001324 -0.000000258 3 9 0.000001089 0.000002992 0.000000921 4 8 0.000000421 0.000000853 0.000000244 5 7 -0.000002284 0.000000967 0.000000796 6 7 -0.000001881 0.000001166 0.000001285 7 7 -0.000003213 0.000002123 0.000001834 8 7 0.000000625 -0.000000787 -0.000000664 9 7 0.000001254 0.000001289 0.000000131 10 6 -0.000002631 0.000002466 0.000001693 11 6 -0.000002345 0.000001341 0.000001201 12 6 -0.000001575 -0.000000391 0.000000323 13 6 -0.000000057 0.000000052 0.000000028 14 6 0.000000593 -0.000001091 -0.000000533 15 6 0.000001912 -0.000000887 -0.000000914 16 6 0.000000283 -0.000001560 -0.000000849 17 6 0.000000066 -0.000002770 -0.000001207 18 6 0.000000427 -0.000001590 -0.000000657 19 6 0.000001279 0.000000620 0.000000105 20 6 0.000000630 -0.000000988 -0.000000551 21 6 0.000000181 -0.000001544 -0.000000669 22 6 0.000000273 -0.000000925 -0.000000487 23 6 0.000000846 0.000000237 -0.000000242 24 6 0.000001403 0.000000755 -0.000000215 25 6 0.000001244 0.000000136 -0.000000291 26 6 0.000000021 0.000000440 0.000000181 27 6 0.000000499 0.000001527 0.000000483 28 6 0.000000559 0.000001922 0.000000677 29 6 0.000000117 0.000001259 0.000000485 30 6 -0.000000408 0.000000163 0.000000179 31 6 -0.000000406 -0.000000265 0.000000044 32 1 -0.000002896 0.000002974 0.000002098 33 1 -0.000002608 0.000000817 0.000001197 34 1 0.000000545 0.000000586 0.000000074 35 1 0.000000138 -0.000001793 -0.000000786 36 1 0.000000018 -0.000003434 -0.000001424 37 1 -0.000000323 -0.000002378 -0.000000909 38 1 0.000000017 -0.000001383 -0.000000579 39 1 0.000001886 0.000001592 0.000000141 40 1 0.000001555 0.000000577 -0.000000221 41 1 0.000000886 0.000002091 0.000000613 42 1 0.000000169 0.000001594 0.000000625 43 1 -0.000000801 -0.000000413 0.000000056 44 1 -0.000001857 -0.000000913 0.000000178 45 1 -0.000001504 -0.000000567 0.000000203 46 1 0.000002308 -0.000000180 -0.000000769 47 1 0.000002357 -0.000001648 -0.000001382 48 1 0.000002015 -0.000000606 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000068 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 80 DE= 3.41D-11 DEPred=-3.76D-12 R=-9.06D+00 Trust test=-9.06D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00219 0.00281 0.00342 0.00706 Eigenvalues --- 0.00774 0.00992 0.01286 0.01497 0.01649 Eigenvalues --- 0.01766 0.01835 0.01928 0.02091 0.02102 Eigenvalues --- 0.02151 0.02161 0.02192 0.02197 0.02205 Eigenvalues --- 0.02207 0.02213 0.02227 0.02234 0.02247 Eigenvalues --- 0.02266 0.02267 0.02287 0.02312 0.02399 Eigenvalues --- 0.02488 0.02702 0.02827 0.03626 0.04408 Eigenvalues --- 0.04778 0.04878 0.05137 0.05418 0.05571 Eigenvalues --- 0.05664 0.05996 0.06036 0.06698 0.07099 Eigenvalues --- 0.07937 0.08476 0.08793 0.09479 0.12747 Eigenvalues --- 0.14630 0.15632 0.15925 0.15975 0.15991 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16012 Eigenvalues --- 0.16021 0.16030 0.16237 0.17490 0.17885 Eigenvalues --- 0.19041 0.19838 0.21728 0.21929 0.22043 Eigenvalues --- 0.22730 0.22941 0.23287 0.23666 0.24117 Eigenvalues --- 0.24645 0.24784 0.24897 0.24950 0.25104 Eigenvalues --- 0.25202 0.25647 0.25939 0.26213 0.27340 Eigenvalues --- 0.28358 0.29406 0.30168 0.30639 0.31202 Eigenvalues --- 0.33275 0.33964 0.34380 0.34526 0.34606 Eigenvalues --- 0.34655 0.34746 0.34970 0.35395 0.35492 Eigenvalues --- 0.35506 0.35532 0.35544 0.35586 0.35672 Eigenvalues --- 0.35810 0.36000 0.36227 0.36328 0.37600 Eigenvalues --- 0.39134 0.39385 0.40134 0.42540 0.42663 Eigenvalues --- 0.43088 0.43896 0.45826 0.46125 0.46536 Eigenvalues --- 0.46880 0.47037 0.47306 0.47410 0.47718 Eigenvalues --- 0.48057 0.49637 0.50380 0.51002 0.53058 Eigenvalues --- 0.53354 0.53685 0.54286 0.56138 0.60036 Eigenvalues --- 0.65090 0.68380 1.30326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.09103988D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35969 0.64031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 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-3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 0.00000 0.00000 -3.13909 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 0.000010 0.000004 NO Predicted change in Energy=-1.091964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.946467 6.664007 2 9 0 -2.012777 10.802648 2.890077 3 9 0 2.348973 9.531846 -0.058563 4 8 0 1.107076 8.410625 4.440548 5 7 0 1.134673 11.169464 5.058022 6 7 0 2.181922 10.899839 5.862982 7 7 0 2.704200 12.552610 4.414235 8 7 0 -0.482831 7.355923 6.490467 9 7 0 3.712416 4.226400 12.040541 10 6 0 3.095891 11.753405 5.441922 11 6 0 1.464755 12.150873 4.199222 12 6 0 -0.086652 10.392493 5.137520 13 6 0 -0.045098 9.172598 4.181971 14 6 0 -1.330104 8.307381 4.365557 15 6 0 -1.303054 7.078785 3.446434 16 6 0 -1.462958 7.860283 5.798194 17 6 0 -2.194794 7.255405 8.035218 18 6 0 -0.875938 7.013127 7.769415 19 6 0 2.938027 4.699549 11.321385 20 6 0 0.107559 6.424896 8.696865 21 6 0 -0.142914 6.372980 10.074331 22 6 0 0.779647 5.805091 10.938673 23 6 0 1.975817 5.286810 10.428247 24 6 0 2.242449 5.340883 9.055921 25 6 0 1.310278 5.907857 8.199588 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174482 9.354231 1.964872 28 6 0 1.264596 9.844102 0.671033 29 6 0 0.284933 10.642514 0.103252 30 6 0 -0.831514 10.958392 0.871065 31 6 0 -0.921437 10.467677 2.162821 32 1 0 4.075766 11.805690 5.894763 33 1 0 0.778494 12.534902 3.456763 34 1 0 0.975847 7.977023 5.303240 35 1 0 -2.195570 8.927430 4.118255 36 1 0 -2.751351 7.050636 8.937675 37 1 0 -1.056986 6.793814 10.479173 38 1 0 0.584519 5.768020 12.004339 39 1 0 3.171514 4.938045 8.668730 40 1 0 1.505948 5.947290 7.134320 41 1 0 1.965209 8.737785 2.372425 42 1 0 0.398068 11.004601 -0.911446 43 1 0 -1.631130 11.579076 0.484350 44 1 0 -0.934586 11.038096 4.903034 45 1 0 -0.171746 10.052241 6.171084 46 1 0 -0.414856 6.478783 3.655050 47 1 0 -2.190682 6.464224 3.610622 48 1 0 -1.282606 7.385436 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827370 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661098 4.226016 4.800151 0.000000 5 N 5.455175 3.839398 5.507791 2.827229 0.000000 6 N 5.986290 5.142286 6.079803 3.061829 1.348105 7 N 7.641775 5.256929 5.408986 4.439317 2.188829 8 N 2.555538 5.213775 7.459460 2.800422 4.383070 9 N 9.343930 12.639457 13.281381 9.058445 10.178726 10 C 7.259345 5.789158 5.979009 4.016505 2.082005 11 C 6.584710 3.952822 5.076404 3.765053 1.345234 12 C 4.072759 2.988174 5.802781 2.416311 1.449703 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723106 3.831500 5.624928 2.927590 5.027263 16 C 1.734242 4.173362 7.185161 2.958234 4.271559 17 C 1.717015 6.252083 9.557055 5.015828 5.938762 18 C 2.539577 6.281784 8.832964 4.119065 5.354376 19 C 8.188857 11.525851 12.377452 8.029345 9.183768 20 C 3.984578 7.574914 9.556914 4.801914 6.066883 21 C 4.696790 8.644759 10.902453 6.119966 7.057042 22 C 6.071795 9.876898 11.717111 7.008683 7.967722 23 C 6.755482 10.156641 11.319575 6.809219 8.009523 24 C 6.293524 9.271217 10.032415 5.658096 7.154210 25 C 4.977551 7.949376 9.077953 4.520565 6.130642 26 C 5.240622 2.369373 3.620390 2.355542 2.962334 27 C 6.417441 3.621123 2.346331 2.650266 3.586673 28 C 7.575650 4.072362 1.343759 4.035953 4.584662 29 C 7.801418 3.615453 2.349474 4.946654 5.054649 30 C 6.868310 2.344365 3.607595 4.794837 4.630448 31 C 5.548487 1.353561 4.062746 3.678909 3.619707 32 H 8.064210 6.863278 6.602596 4.738600 3.123292 33 H 6.733494 3.333621 4.882854 4.252700 2.134318 34 H 4.167519 4.768584 5.749077 0.974407 3.205782 35 H 2.834131 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155175 10.634943 6.079570 6.864228 37 H 4.417864 8.635895 11.407948 6.615303 7.303326 38 H 6.771310 10.731412 12.759048 8.029156 8.816438 39 H 7.120636 9.729505 9.896728 5.847926 7.484418 40 H 4.918396 7.346395 8.080674 3.671991 5.632047 41 H 6.582738 4.511761 2.586023 2.262865 3.716891 42 H 8.833876 4.506055 2.588908 5.989595 6.017002 43 H 7.290970 2.556563 4.508561 5.760934 5.360590 44 H 4.095633 2.295633 6.137426 3.359446 2.079209 45 H 3.531164 3.836342 6.740426 2.706481 2.047883 46 H 4.207333 4.672723 5.545346 2.581724 5.135353 47 H 3.480933 4.401449 6.594065 3.918221 5.940726 48 H 4.619036 3.528791 4.881746 3.306435 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478168 6.439989 0.000000 9 N 9.221684 11.335908 7.628718 0.000000 10 C 1.319548 1.359518 5.765808 10.028842 0.000000 11 C 2.201706 1.320549 5.659897 11.372578 2.088753 12 C 2.435184 3.602513 3.347862 10.005265 3.474669 13 C 3.281581 4.363149 2.970029 10.017031 4.256038 14 C 4.614915 5.856616 2.477576 10.049218 5.711661 15 C 5.708345 6.852552 3.164760 10.351314 6.721961 16 C 4.746393 6.426389 1.301641 8.885747 6.005533 17 C 6.095584 8.072920 2.308068 7.753232 7.412728 18 C 5.300144 7.400033 1.381214 6.860128 6.607790 19 C 8.295147 10.461068 6.488171 1.157900 9.184220 20 C 5.688497 7.914060 2.466488 5.385958 6.922268 21 C 6.605512 8.850456 3.731730 4.830875 7.803720 22 C 7.327038 9.581294 4.877035 3.508206 8.423877 23 C 7.238109 9.459954 5.082548 2.596101 8.242260 24 C 6.410969 8.588798 4.250776 3.508679 7.410114 25 C 5.580266 7.773329 2.869361 4.832234 6.705487 26 C 3.969618 4.256904 4.434581 11.373159 4.567136 27 C 4.312667 4.309181 5.217368 11.586840 4.640875 28 C 5.377025 4.839425 6.565847 12.915731 5.455315 29 C 6.069536 5.299613 7.224102 13.979021 6.134897 30 C 5.831248 5.253272 6.684088 13.810294 6.078593 31 C 4.848586 4.749848 5.348262 12.569626 5.342708 32 H 2.099577 2.151986 6.398132 9.764643 1.080719 33 H 3.230004 2.150677 6.133198 12.301233 3.149908 34 H 3.211041 4.971270 1.980660 8.182127 4.332999 35 H 5.108513 6.102236 3.321219 10.943792 6.143110 36 H 6.971893 8.971971 3.350852 7.706126 8.278078 37 H 6.975614 9.170263 4.068833 5.637080 8.198648 38 H 8.161099 10.398720 5.836391 3.487354 9.230230 39 H 6.662920 8.735027 4.893384 3.488284 7.541030 40 H 5.157614 7.243266 2.520722 5.648095 6.253247 41 H 4.111621 4.389531 4.986051 10.811003 4.449069 42 H 7.006138 6.006451 8.299225 14.989425 6.942927 43 H 6.628001 5.931851 7.431490 14.702411 6.852200 44 H 3.263929 3.971580 4.035148 10.905862 4.128779 45 H 2.520536 4.196359 2.732931 9.136611 3.755408 46 H 5.582469 6.869952 2.968768 9.613744 6.583304 47 H 6.623252 7.853286 3.464879 10.531759 7.699152 48 H 6.029780 6.830698 4.169728 11.309432 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826965 3.914086 2.550984 1.534589 0.000000 16 C 5.434829 2.956822 2.518864 1.506650 2.483361 17 C 7.216146 4.762587 4.810856 3.914174 4.677963 18 C 6.679937 4.355452 4.268884 3.669824 4.344526 19 C 10.412395 8.933000 8.937474 8.922832 9.255398 20 C 7.406591 5.333712 5.287480 4.936684 5.475803 21 C 8.395567 6.366455 6.524365 6.143405 6.765582 22 C 9.282161 7.446349 7.594296 7.342912 7.879948 23 C 9.283173 7.636332 7.628854 7.537185 7.918830 24 C 8.400494 6.804215 6.608351 6.600209 6.859828 25 C 7.416335 5.607106 5.351338 5.237282 5.549148 26 C 3.205054 2.506499 1.523988 2.531164 3.006682 27 C 3.591348 3.568493 2.536906 3.623828 3.675713 28 C 4.220115 4.698522 3.806954 4.769013 4.684298 29 C 4.521515 5.054151 4.348047 5.121370 5.137969 30 C 4.215625 4.367803 3.843125 4.414513 4.680408 31 C 3.560055 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536851 4.810824 5.839705 34 H 4.344987 2.644025 1.931055 2.511134 3.073751 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138851 5.719249 5.868837 4.950112 5.679092 37 H 8.631051 6.513471 6.807150 6.304108 7.042810 38 H 10.121041 8.305987 8.554356 8.274365 8.861082 39 H 8.655311 7.268844 6.957660 7.080556 7.202562 40 H 6.863012 5.126735 4.639474 4.612945 4.771925 41 H 3.903436 3.820202 2.739498 3.875165 3.819334 42 H 5.345155 6.099149 5.430978 6.173195 6.107124 43 H 4.869469 5.044342 4.688180 5.085113 5.397610 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188677 46 H 6.000139 4.197924 2.769658 2.164779 1.091979 47 H 6.785768 4.710590 3.502179 2.169735 1.092029 48 H 5.787990 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758781 2.487210 3.722257 1.400410 26 C 3.861041 6.236407 5.759129 10.320601 6.778020 27 C 4.886954 7.253013 6.586176 10.598136 7.418831 28 C 6.137008 8.538147 7.936204 11.945576 8.800209 29 C 6.574822 8.974276 8.560965 12.969358 9.574442 30 C 5.854366 8.178981 7.946970 12.751147 9.092722 31 C 4.506404 6.813602 6.585582 11.491130 7.752202 32 H 6.800958 8.037821 7.141594 9.013319 7.249234 33 H 5.688450 7.594457 7.199035 11.309669 8.077189 34 H 2.491260 4.247046 3.231134 7.128117 3.831411 35 H 2.120782 4.258904 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735067 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879520 4.636443 2.673570 3.405780 40 H 3.776133 4.027192 2.685654 4.597741 2.150615 41 H 4.925264 7.181246 6.338301 9.865982 6.985617 42 H 7.639988 10.041026 9.639103 13.994543 10.647898 43 H 6.488038 8.719373 8.630781 13.625213 9.850584 44 H 3.343498 5.070251 4.941655 9.816798 6.063071 45 H 2.571178 3.923010 3.505248 8.052801 4.428907 46 H 2.756833 4.791367 4.174461 8.554543 5.069094 47 H 2.695187 4.494779 4.396067 9.427279 5.581516 48 H 3.437663 5.711764 5.399375 10.229849 6.521316 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087102 9.049367 7.956406 6.741342 27 C 8.739949 9.658229 9.424158 8.217694 7.125139 28 C 10.121847 11.044148 10.792496 9.567733 8.495601 29 C 10.855155 11.876521 11.753645 10.587230 9.434986 30 C 10.305352 11.424057 11.462446 10.392186 9.154366 31 C 8.942295 10.082112 10.176086 9.154727 7.887652 32 H 8.048627 8.503683 8.213286 7.426150 6.909745 33 H 9.089030 10.063266 10.127685 9.232964 8.166694 34 H 5.156345 6.042672 5.873915 4.757744 3.575209 35 H 6.798048 8.069635 8.394675 7.545851 6.169770 36 H 2.924919 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131640 8.763880 7.502327 6.511009 42 H 11.934483 12.946267 12.797307 11.611539 10.479497 43 H 11.012991 12.183744 12.307874 11.286784 10.016960 44 H 7.009448 8.170182 8.489741 7.732933 6.498156 45 H 5.364059 6.455489 6.741276 6.028890 4.846353 46 H 6.425910 7.411603 7.280956 6.125806 4.894371 47 H 6.780945 7.934585 8.076263 7.110965 5.798696 48 H 7.825980 8.926867 8.916399 7.805806 6.523928 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535161 5.465450 6.248028 7.018903 7.073673 33 H 3.043395 3.535422 3.903459 3.882109 3.429773 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287447 8.326986 9.605657 10.008378 9.166598 37 H 8.326546 9.166706 10.530604 11.147779 10.474268 38 H 10.060944 10.677071 12.063199 12.864148 12.365068 39 H 8.193282 8.272396 9.574387 10.688345 10.633550 40 H 5.932016 6.200024 7.550991 8.542360 8.354833 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347710 3.694712 4.801071 5.517393 5.290659 47 H 4.007777 4.731275 5.657181 5.990694 5.435996 48 H 2.667942 3.178248 3.939112 4.281683 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961662 4.921655 0.000000 35 H 2.796337 7.125309 4.721915 3.516440 0.000000 36 H 7.805344 8.858859 8.519235 5.287657 5.201735 37 H 9.092709 8.513569 9.254368 5.685304 6.805143 38 H 11.009548 9.271957 10.903640 7.066651 8.938740 39 H 9.468681 7.461709 9.518580 5.038140 8.088733 40 H 7.144361 6.516235 7.579593 2.784542 5.628420 41 H 3.371822 5.125754 4.123370 3.185478 4.516189 42 H 3.388289 7.777640 4.644114 6.937030 6.028225 43 H 2.134511 7.867184 3.944000 6.556891 4.533772 44 H 2.798985 5.164916 2.695695 3.630439 2.580866 45 H 4.098878 4.603509 3.799223 2.525204 3.094378 46 H 4.288898 7.318329 6.175757 2.625892 3.062902 47 H 4.442380 8.544994 6.759645 3.896206 2.514975 48 H 3.112247 7.776651 5.646729 3.726858 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305006 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960020 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258021 8.867471 10.173473 7.452291 5.538359 42 H 11.070585 12.230867 13.938222 11.673683 9.567556 43 H 9.655069 11.096165 13.091509 11.582433 9.261769 44 H 5.956408 7.008726 8.972731 8.261425 6.070514 45 H 4.828874 5.473631 7.276905 6.600805 4.537962 46 H 5.804511 6.861504 8.438872 6.353968 4.009650 47 H 5.388480 6.969282 8.867972 7.527737 5.133102 48 H 6.710677 8.105678 9.918612 8.071409 5.681066 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523198 6.480490 6.127450 4.755514 4.377115 47 H 4.896288 6.911277 6.020663 4.916137 4.848292 48 H 3.518212 5.184323 4.622894 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994575810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2034 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1107 589. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000003013 -0.000001260 2 9 -0.000001005 -0.000001328 -0.000000265 3 9 0.000001065 0.000003016 0.000000963 4 8 0.000000482 0.000000889 0.000000261 5 7 -0.000002078 0.000000631 0.000001034 6 7 -0.000002175 0.000001601 0.000001142 7 7 -0.000002827 0.000002216 0.000001808 8 7 0.000000651 -0.000001008 -0.000000493 9 7 0.000001254 0.000001204 0.000000116 10 6 -0.000002687 0.000002242 0.000001761 11 6 -0.000002685 0.000001161 0.000001325 12 6 -0.000001276 -0.000000243 0.000000257 13 6 -0.000000149 0.000000017 0.000000071 14 6 0.000000616 -0.000001116 -0.000000671 15 6 0.000001887 -0.000000863 -0.000000901 16 6 0.000000397 -0.000001602 -0.000000724 17 6 0.000000159 -0.000002697 -0.000001158 18 6 0.000000479 -0.000001531 -0.000000920 19 6 0.000001093 0.000000800 -0.000000037 20 6 0.000000590 -0.000000958 -0.000000567 21 6 0.000000170 -0.000001492 -0.000000730 22 6 0.000000385 -0.000000979 -0.000000532 23 6 0.000001007 0.000000122 -0.000000180 24 6 0.000001353 0.000000734 -0.000000064 25 6 0.000001229 0.000000143 -0.000000284 26 6 0.000000004 0.000000418 0.000000153 27 6 0.000000569 0.000001523 0.000000494 28 6 0.000000585 0.000001927 0.000000610 29 6 0.000000113 0.000001253 0.000000484 30 6 -0.000000416 0.000000120 0.000000190 31 6 -0.000000504 -0.000000217 0.000000013 32 1 -0.000002868 0.000003016 0.000002099 33 1 -0.000002667 0.000000906 0.000001048 34 1 0.000000482 0.000000568 0.000000089 35 1 0.000000121 -0.000001765 -0.000000805 36 1 0.000000014 -0.000003404 -0.000001442 37 1 -0.000000320 -0.000002368 -0.000000899 38 1 -0.000000002 -0.000001380 -0.000000566 39 1 0.000001857 0.000001586 0.000000129 40 1 0.000001554 0.000000578 -0.000000213 41 1 0.000000901 0.000002110 0.000000632 42 1 0.000000167 0.000001584 0.000000624 43 1 -0.000000807 -0.000000440 0.000000058 44 1 -0.000001929 -0.000000908 0.000000127 45 1 -0.000001539 -0.000000608 0.000000198 46 1 0.000002343 -0.000000185 -0.000000751 47 1 0.000002354 -0.000001652 -0.000001373 48 1 0.000002024 -0.000000607 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000030 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 81 DE= -3.05D-11 DEPred=-1.09D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00151 0.00184 0.00292 0.00351 0.00684 Eigenvalues --- 0.00787 0.01004 0.01271 0.01425 0.01642 Eigenvalues --- 0.01732 0.01818 0.01917 0.02098 0.02104 Eigenvalues --- 0.02151 0.02160 0.02189 0.02197 0.02201 Eigenvalues --- 0.02209 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02266 0.02270 0.02289 0.02301 0.02393 Eigenvalues --- 0.02489 0.02672 0.02815 0.03574 0.04416 Eigenvalues --- 0.04765 0.04920 0.05165 0.05389 0.05562 Eigenvalues --- 0.05661 0.05958 0.05994 0.06731 0.07057 Eigenvalues --- 0.07922 0.08487 0.08779 0.09463 0.12833 Eigenvalues --- 0.14677 0.15640 0.15822 0.15968 0.15988 Eigenvalues --- 0.15998 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16022 0.16026 0.16215 0.17608 0.17824 Eigenvalues --- 0.18992 0.19683 0.21761 0.21948 0.22108 Eigenvalues --- 0.22798 0.22938 0.23298 0.23630 0.24080 Eigenvalues --- 0.24635 0.24775 0.24895 0.24922 0.25096 Eigenvalues --- 0.25183 0.25541 0.25921 0.26146 0.27637 Eigenvalues --- 0.28051 0.29408 0.30178 0.30582 0.31049 Eigenvalues --- 0.33229 0.33959 0.34324 0.34505 0.34588 Eigenvalues --- 0.34644 0.34755 0.34921 0.35380 0.35491 Eigenvalues --- 0.35496 0.35533 0.35542 0.35585 0.35650 Eigenvalues --- 0.35823 0.36000 0.36172 0.36318 0.37565 Eigenvalues --- 0.39250 0.39370 0.39966 0.42492 0.42632 Eigenvalues --- 0.43113 0.43953 0.45828 0.46081 0.46342 Eigenvalues --- 0.46785 0.47005 0.47184 0.47458 0.47681 Eigenvalues --- 0.48046 0.49455 0.50242 0.50618 0.52538 Eigenvalues --- 0.53406 0.53658 0.54222 0.56228 0.60080 Eigenvalues --- 0.65015 0.68723 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.41628657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51313646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 -0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.281304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.946500 6.664021 2 9 0 -2.012783 10.802638 2.890065 3 9 0 2.348978 9.531841 -0.058560 4 8 0 1.107077 8.410639 4.440556 5 7 0 1.134665 11.169476 5.058020 6 7 0 2.181905 10.899861 5.862994 7 7 0 2.704199 12.552613 4.414233 8 7 0 -0.482830 7.355925 6.490469 9 7 0 3.712409 4.226361 12.040526 10 6 0 3.095880 11.753420 5.441933 11 6 0 1.464755 12.150875 4.199213 12 6 0 -0.086661 10.392505 5.137515 13 6 0 -0.045099 9.172605 4.181972 14 6 0 -1.330101 8.307383 4.365560 15 6 0 -1.303044 7.078783 3.446444 16 6 0 -1.462955 7.860293 5.798199 17 6 0 -2.194785 7.255435 8.035231 18 6 0 -0.875934 7.013139 7.769421 19 6 0 2.938022 4.699520 11.321374 20 6 0 0.107561 6.424897 8.696866 21 6 0 -0.142914 6.372969 10.074332 22 6 0 0.779645 5.805069 10.938670 23 6 0 1.975815 5.286791 10.428240 24 6 0 2.242449 5.340878 9.055915 25 6 0 1.310281 5.907862 8.199586 26 6 0 0.060302 9.664761 2.743496 27 6 0 1.174485 9.354232 1.964875 28 6 0 1.264599 9.844096 0.671033 29 6 0 0.284933 10.642499 0.103245 30 6 0 -0.831517 10.958376 0.871054 31 6 0 -0.921440 10.467668 2.162813 32 1 0 4.075750 11.805711 5.894783 33 1 0 0.778502 12.534896 3.456743 34 1 0 0.975846 7.977034 5.303246 35 1 0 -2.195570 8.927427 4.118254 36 1 0 -2.751340 7.050678 8.937691 37 1 0 -1.056986 6.793798 10.479177 38 1 0 0.584515 5.767987 12.004335 39 1 0 3.171514 4.938042 8.668721 40 1 0 1.505952 5.947304 7.134319 41 1 0 1.965214 8.737792 2.372433 42 1 0 0.398068 11.004581 -0.911454 43 1 0 -1.631135 11.579054 0.484334 44 1 0 -0.934594 11.038106 4.903020 45 1 0 -0.171760 10.052258 6.171080 46 1 0 -0.414844 6.478786 3.655064 47 1 0 -2.190669 6.464218 3.610634 48 1 0 -1.282596 7.385428 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827362 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455154 3.839405 5.507794 2.827225 0.000000 6 N 5.986263 5.142292 6.079818 3.061831 1.348105 7 N 7.641755 5.256940 5.408985 4.439307 2.188829 8 N 2.555538 5.213780 7.459459 2.800423 4.383078 9 N 9.343930 12.639469 13.281375 9.058447 10.178752 10 C 7.259319 5.789167 5.979021 4.016501 2.082005 11 C 6.584694 3.952832 5.076398 3.765043 1.345234 12 C 4.072741 2.988175 5.802781 2.416310 1.449703 13 C 4.022287 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440518 3.840071 15 C 3.723118 3.831499 5.624928 2.927590 5.027262 16 C 1.734242 4.173362 7.185161 2.958233 4.271555 17 C 1.717015 6.252080 9.557052 5.015822 5.938748 18 C 2.539577 6.281787 8.832961 4.119063 5.354376 19 C 8.188858 11.525862 12.377447 8.029347 9.183792 20 C 3.984578 7.574920 9.556910 4.801914 6.066891 21 C 4.696789 8.644772 10.902454 6.119968 7.057058 22 C 6.071795 9.876912 11.717111 7.008686 7.967743 23 C 6.755483 10.156651 11.319570 6.809220 8.009543 24 C 6.293525 9.271221 10.032406 5.658095 7.154223 25 C 4.977552 7.949378 9.077945 4.520563 6.130649 26 C 5.240617 2.369373 3.620390 2.355542 2.962337 27 C 6.417438 3.621123 2.346331 2.650266 3.586676 28 C 7.575648 4.072363 1.343759 4.035953 4.584667 29 C 7.801415 3.615453 2.349474 4.946654 5.054655 30 C 6.868305 2.344365 3.607595 4.794837 4.630455 31 C 5.548481 1.353561 4.062747 3.678909 3.619713 32 H 8.064182 6.863288 6.602614 4.738597 3.123292 33 H 6.733483 3.333633 4.882836 4.252687 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205782 35 H 2.834130 2.249061 6.201936 3.358337 4.123155 36 H 2.452943 7.155170 10.634940 6.079564 6.864210 37 H 4.417863 8.635912 11.407952 6.615307 7.303344 38 H 6.771310 10.731430 12.759049 8.029160 8.816463 39 H 7.120637 9.729506 9.896716 5.847923 7.484429 40 H 4.918398 7.346391 8.080662 3.671985 5.632046 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833873 4.506055 2.588908 5.989595 6.017008 43 H 7.290965 2.556563 4.508561 5.760934 5.360598 44 H 4.095619 2.295632 6.137423 3.359446 2.079210 45 H 3.531138 3.836339 6.740428 2.706483 2.047882 46 H 4.207345 4.672722 5.545346 2.581724 5.135351 47 H 3.480951 4.401448 6.594065 3.918221 5.940725 48 H 4.619047 3.528789 4.881746 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478172 6.439991 0.000000 9 N 9.221711 11.335930 7.628718 0.000000 10 C 1.319547 1.359518 5.765810 10.028867 0.000000 11 C 2.201706 1.320549 5.659902 11.372602 2.088753 12 C 2.435184 3.602513 3.347873 10.005290 3.474669 13 C 3.281584 4.363146 2.970033 10.017039 4.256038 14 C 4.614915 5.856614 2.477575 10.049216 5.711660 15 C 5.708347 6.852549 3.164750 10.351296 6.721960 16 C 4.746385 6.426383 1.301641 8.885747 6.005526 17 C 6.095561 8.072903 2.308068 7.753233 7.412705 18 C 5.300137 7.400028 1.381214 6.860128 6.607782 19 C 8.295171 10.461088 6.488171 1.157900 9.184240 20 C 5.688500 7.914062 2.466488 5.385959 6.922268 21 C 6.605521 8.850468 3.731732 4.830875 7.803728 22 C 7.327054 9.581312 4.877036 3.508207 8.423891 23 C 7.238128 9.459968 5.082548 2.596100 8.242275 24 C 6.410983 8.588804 4.250774 3.508679 7.410123 25 C 5.580273 7.773328 2.869358 4.832234 6.705488 26 C 3.969627 4.256905 4.434583 11.373164 4.567143 27 C 4.312678 4.309179 5.217368 11.586840 4.640883 28 C 5.377039 4.839428 6.565846 12.915730 5.455327 29 C 6.069550 5.299622 7.224102 13.979023 6.134913 30 C 5.831260 5.253284 6.684090 13.810300 6.078608 31 C 4.848596 4.749858 5.348264 12.569634 5.342719 32 H 2.099577 2.151986 6.398132 9.764667 1.080719 33 H 3.230004 2.150677 6.133204 12.301256 3.149908 34 H 3.211045 4.971265 1.980659 8.182130 4.332998 35 H 5.108513 6.102239 3.321220 10.943794 6.143110 36 H 6.971864 8.971950 3.350852 7.706127 8.278049 37 H 6.975623 9.170279 4.068837 5.637080 8.198657 38 H 8.161118 10.398743 5.836393 3.487354 9.230248 39 H 6.662936 8.735030 4.893381 3.488284 7.541039 40 H 5.157615 7.243257 2.520716 5.648094 6.253241 41 H 4.111631 4.389522 4.986050 10.811000 4.449073 42 H 7.006154 6.006462 8.299225 14.989427 6.942944 43 H 6.628013 5.931867 7.431493 14.702419 6.852216 44 H 3.263928 3.971582 4.035163 10.905892 4.128779 45 H 2.520533 4.196359 2.732945 9.136643 3.755406 46 H 5.582469 6.869945 2.968756 9.613720 6.583301 47 H 6.623251 7.853283 3.464867 10.531734 7.699150 48 H 6.029784 6.830698 4.169720 11.309413 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956821 2.518863 1.506650 2.483361 17 C 7.216135 4.762578 4.810852 3.914174 4.677967 18 C 6.679936 4.355457 4.268885 3.669824 4.344521 19 C 10.412416 8.933024 8.937481 8.922830 9.255380 20 C 7.406597 5.333725 5.287483 4.936683 5.475793 21 C 8.395584 6.366475 6.524373 6.143407 6.765573 22 C 9.282182 7.446372 7.594305 7.342913 7.879935 23 C 9.283190 7.636354 7.628860 7.537184 7.918815 24 C 8.400502 6.804231 6.608354 6.600205 6.859811 25 C 7.416338 5.607116 5.351339 5.237277 5.549133 26 C 3.205053 2.506499 1.523988 2.531164 3.006681 27 C 3.591342 3.568493 2.536906 3.623829 3.675713 28 C 4.220112 4.698523 3.806954 4.769013 4.684298 29 C 4.521518 5.054151 4.348047 5.121370 5.137968 30 C 4.215633 4.367803 3.843125 4.414513 4.680407 31 C 3.560062 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181540 6.618160 7.567670 33 H 1.081516 2.857156 3.536845 4.810823 5.839701 34 H 4.344982 2.644029 1.931056 2.511131 3.073746 35 H 4.878028 2.762761 2.165340 1.093001 2.159957 36 H 8.138836 5.719237 5.868832 4.950112 5.679097 37 H 8.631072 6.513492 6.807160 6.304113 7.042805 38 H 10.121067 8.306013 8.554367 8.274368 8.861070 39 H 8.655316 7.268858 6.957661 7.080551 7.202543 40 H 6.863005 5.126739 4.639469 4.612938 4.771910 41 H 3.903424 3.820202 2.739498 3.875165 3.819335 42 H 5.345159 6.099150 5.430978 6.173194 6.107123 43 H 4.869481 5.044342 4.688180 5.085112 5.397609 44 H 2.736874 1.091228 2.188882 2.811074 4.234809 45 H 3.312195 1.091452 2.178620 2.765185 4.188675 46 H 6.000132 4.197924 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715926 3.024377 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758783 2.487210 3.722256 1.400410 26 C 3.861040 6.236404 5.759129 10.320606 6.778021 27 C 4.886954 7.253010 6.586174 10.598136 7.418830 28 C 6.137007 8.538144 7.936203 11.945575 8.800207 29 C 6.574822 8.974274 8.560965 12.969360 9.574442 30 C 5.854365 8.178979 7.946970 12.751153 9.092724 31 C 4.506404 6.813600 6.585583 11.491137 7.752206 32 H 6.800948 8.037794 7.141582 9.013338 7.249231 33 H 5.688449 7.594451 7.199038 11.309689 8.077199 34 H 2.491256 4.247040 3.231130 7.128120 3.831410 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735063 2.724641 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776129 4.027195 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338298 9.865979 6.985614 42 H 7.639987 10.041024 9.639102 13.994544 10.647898 43 H 6.488038 8.719371 8.630783 13.625220 9.850588 44 H 3.343501 5.070248 4.941665 9.816827 6.063089 45 H 2.571174 3.922997 3.505254 8.052831 4.428924 46 H 2.756833 4.791371 4.174454 8.554520 5.069081 47 H 2.695188 4.494786 4.396061 9.427256 5.581502 48 H 3.437663 5.711767 5.399371 10.229832 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087109 9.049371 7.956405 6.741340 27 C 8.739952 9.658232 9.424158 8.217689 7.125134 28 C 10.121850 11.044151 10.792495 9.567728 8.495595 29 C 10.855161 11.876526 11.753646 10.587226 9.434981 30 C 10.305361 11.424066 11.462451 10.392185 9.154364 31 C 8.942304 10.082122 10.176093 9.154728 7.887651 32 H 8.048630 8.503693 8.213299 7.426158 6.909744 33 H 9.089051 10.063289 10.127702 9.232972 8.166697 34 H 5.156346 6.042675 5.873917 4.757744 3.575207 35 H 6.798053 8.069640 8.394677 7.545850 6.169768 36 H 2.924915 4.245387 5.261086 5.279709 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131639 8.763877 7.502321 6.511002 42 H 11.934488 12.946272 12.797307 11.611535 10.479491 43 H 11.013001 12.183755 12.307881 11.286785 10.016959 44 H 7.009474 8.170211 8.489767 7.732952 6.498170 45 H 5.364083 6.455517 6.741303 6.028913 4.846370 46 H 6.425896 7.411586 7.280935 6.125785 4.894353 47 H 6.780931 7.934567 8.076242 7.110944 5.798678 48 H 7.825972 8.926856 8.916384 7.805789 6.523914 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535169 5.465461 6.248045 7.018922 7.073690 33 H 3.043387 3.535406 3.903444 3.882103 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021999 4.969545 5.021420 4.065673 36 H 7.287443 8.326982 9.605654 10.008375 9.166595 37 H 8.326556 9.166713 10.530611 11.147789 10.474281 38 H 10.060954 10.677077 12.063204 12.864157 12.365080 39 H 8.193279 8.272389 9.574377 10.688337 10.633546 40 H 5.932008 6.200014 7.550980 8.542349 8.354824 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347710 3.694712 4.801071 5.517391 5.290657 47 H 4.007777 4.731275 5.657182 5.990693 5.435995 48 H 2.667942 3.178249 3.939112 4.281682 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961661 4.921648 0.000000 35 H 2.796337 7.125309 4.721920 3.516438 0.000000 36 H 7.805340 8.858825 8.519227 5.287650 5.201735 37 H 9.092723 8.513572 9.254394 5.685307 6.805152 38 H 11.009562 9.271971 10.903669 7.066655 8.938747 39 H 9.468679 7.461719 9.518583 5.038140 8.088729 40 H 7.144354 6.516229 7.579585 2.784536 5.628414 41 H 3.371822 5.125762 4.123350 3.185477 4.516190 42 H 3.388289 7.777661 4.644108 6.937029 6.028225 43 H 2.134511 7.867202 3.944008 6.556891 4.533772 44 H 2.798983 5.164916 2.695700 3.630444 2.580869 45 H 4.098877 4.603507 3.799225 2.525211 3.094374 46 H 4.288897 7.318326 6.175749 2.625885 3.062902 47 H 4.442380 8.544992 6.759644 3.896200 2.514975 48 H 3.112246 7.776654 5.646725 3.726853 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294107 4.960019 4.302056 0.000000 40 H 4.753327 4.298055 4.959663 2.479334 0.000000 41 H 8.258017 8.867474 10.173475 7.452282 5.538348 42 H 11.070582 12.230877 13.938231 11.673674 9.567545 43 H 9.655066 11.096180 13.091525 11.582430 9.261761 44 H 5.956401 7.008755 8.972764 8.261441 6.070520 45 H 4.828857 5.473654 7.276935 6.600826 4.537972 46 H 5.804517 6.861494 8.438855 6.353945 4.009631 47 H 5.388490 6.969272 8.867953 7.527714 5.133085 48 H 6.710683 8.105674 9.918601 8.071389 5.681050 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523198 6.480489 6.127449 4.755516 4.377114 47 H 4.896289 6.911276 6.020662 4.916140 4.848289 48 H 3.518213 5.184322 4.622893 4.442625 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993943130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000034 0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2580 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1635 131. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000003070 -0.000001357 2 9 -0.000000963 -0.000001324 -0.000000278 3 9 0.000001107 0.000002995 0.000000914 4 8 0.000000478 0.000000879 0.000000213 5 7 -0.000002196 0.000000989 0.000000879 6 7 -0.000001914 0.000001142 0.000001185 7 7 -0.000003179 0.000002145 0.000001906 8 7 0.000000603 -0.000000821 -0.000000578 9 7 0.000001276 0.000001251 0.000000156 10 6 -0.000002646 0.000002479 0.000001691 11 6 -0.000002460 0.000001254 0.000001192 12 6 -0.000001497 -0.000000361 0.000000303 13 6 -0.000000160 0.000000009 0.000000008 14 6 0.000000643 -0.000001047 -0.000000553 15 6 0.000001877 -0.000000857 -0.000000881 16 6 0.000000299 -0.000001598 -0.000000858 17 6 0.000000079 -0.000002807 -0.000001219 18 6 0.000000449 -0.000001554 -0.000000687 19 6 0.000001048 0.000000776 -0.000000105 20 6 0.000000606 -0.000000978 -0.000000535 21 6 0.000000192 -0.000001507 -0.000000670 22 6 0.000000472 -0.000000988 -0.000000556 23 6 0.000000962 0.000000164 -0.000000144 24 6 0.000001340 0.000000713 -0.000000020 25 6 0.000001261 0.000000082 -0.000000294 26 6 0.000000006 0.000000451 0.000000146 27 6 0.000000561 0.000001502 0.000000471 28 6 0.000000510 0.000001934 0.000000709 29 6 0.000000153 0.000001266 0.000000453 30 6 -0.000000389 0.000000135 0.000000216 31 6 -0.000000510 -0.000000219 0.000000028 32 1 -0.000002885 0.000002979 0.000002090 33 1 -0.000002598 0.000000839 0.000001189 34 1 0.000000527 0.000000545 0.000000105 35 1 0.000000138 -0.000001774 -0.000000783 36 1 0.000000027 -0.000003424 -0.000001411 37 1 -0.000000325 -0.000002333 -0.000000907 38 1 0.000000010 -0.000001345 -0.000000591 39 1 0.000001841 0.000001587 0.000000121 40 1 0.000001540 0.000000568 -0.000000244 41 1 0.000000881 0.000002094 0.000000617 42 1 0.000000164 0.000001591 0.000000630 43 1 -0.000000801 -0.000000420 0.000000058 44 1 -0.000001916 -0.000000920 0.000000153 45 1 -0.000001496 -0.000000565 0.000000236 46 1 0.000002336 -0.000000184 -0.000000759 47 1 0.000002358 -0.000001657 -0.000001386 48 1 0.000002020 -0.000000613 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000054 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 7.59D-11 DEPred=-5.28D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00145 0.00260 0.00287 0.00347 0.00691 Eigenvalues --- 0.00743 0.00993 0.01293 0.01436 0.01650 Eigenvalues --- 0.01756 0.01825 0.01923 0.02096 0.02103 Eigenvalues --- 0.02151 0.02161 0.02191 0.02197 0.02205 Eigenvalues --- 0.02207 0.02212 0.02226 0.02234 0.02245 Eigenvalues --- 0.02267 0.02268 0.02287 0.02300 0.02394 Eigenvalues --- 0.02489 0.02734 0.02833 0.03613 0.04408 Eigenvalues --- 0.04765 0.04904 0.05112 0.05417 0.05555 Eigenvalues --- 0.05663 0.05951 0.05992 0.06703 0.07076 Eigenvalues --- 0.07919 0.08474 0.08754 0.09465 0.12778 Eigenvalues --- 0.14366 0.15574 0.15895 0.15970 0.15989 Eigenvalues --- 0.16001 0.16004 0.16004 0.16008 0.16016 Eigenvalues --- 0.16020 0.16032 0.16242 0.17503 0.17834 Eigenvalues --- 0.19050 0.19774 0.21623 0.21956 0.22046 Eigenvalues --- 0.22772 0.22931 0.23288 0.23634 0.24077 Eigenvalues --- 0.24641 0.24784 0.24867 0.24948 0.25107 Eigenvalues --- 0.25201 0.25506 0.25932 0.26120 0.27457 Eigenvalues --- 0.28309 0.29404 0.30139 0.30565 0.31207 Eigenvalues --- 0.33254 0.33974 0.34317 0.34524 0.34587 Eigenvalues --- 0.34652 0.34759 0.34961 0.35392 0.35492 Eigenvalues --- 0.35499 0.35524 0.35543 0.35584 0.35640 Eigenvalues --- 0.35820 0.36000 0.36226 0.36274 0.37439 Eigenvalues --- 0.39166 0.39359 0.40099 0.42501 0.42612 Eigenvalues --- 0.43094 0.43888 0.45829 0.46081 0.46509 Eigenvalues --- 0.46883 0.47039 0.47115 0.47421 0.47693 Eigenvalues --- 0.48044 0.49573 0.50279 0.50751 0.52657 Eigenvalues --- 0.53224 0.53657 0.54221 0.56136 0.60031 Eigenvalues --- 0.64952 0.68429 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.35843260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44935601D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.005275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963148 7.946427 6.663989 2 9 0 -2.012772 10.802657 2.890090 3 9 0 2.348965 9.531857 -0.058569 4 8 0 1.107073 8.410608 4.440537 5 7 0 1.134684 11.169445 5.058024 6 7 0 2.181940 10.899809 5.862970 7 7 0 2.704205 12.552603 4.414245 8 7 0 -0.482832 7.355923 6.490464 9 7 0 3.712423 4.226448 12.040560 10 6 0 3.095905 11.753382 5.441916 11 6 0 1.464758 12.150868 4.199237 12 6 0 -0.086643 10.392478 5.137526 13 6 0 -0.045097 9.172589 4.181968 14 6 0 -1.330107 8.307376 4.365552 15 6 0 -1.303065 7.078787 3.446421 16 6 0 -1.462961 7.860271 5.798186 17 6 0 -2.194804 7.255371 8.035203 18 6 0 -0.875942 7.013115 7.769408 19 6 0 2.938032 4.699586 11.321399 20 6 0 0.107557 6.424896 8.696863 21 6 0 -0.142914 6.372997 10.074331 22 6 0 0.779650 5.805119 10.938678 23 6 0 1.975819 5.286833 10.428255 24 6 0 2.242449 5.340890 9.055929 25 6 0 1.310276 5.907853 8.199590 26 6 0 0.060301 9.664763 2.743498 27 6 0 1.174478 9.354233 1.964868 28 6 0 1.264592 9.844113 0.671033 29 6 0 0.284930 10.642533 0.103259 30 6 0 -0.831513 10.958411 0.871077 31 6 0 -0.921436 10.467687 2.162830 32 1 0 4.075784 11.805661 5.894748 33 1 0 0.778489 12.534907 3.456790 34 1 0 0.975849 7.977010 5.303231 35 1 0 -2.195571 8.927431 4.118256 36 1 0 -2.751364 7.050587 8.937654 37 1 0 -1.056985 6.793835 10.479169 38 1 0 0.584525 5.768061 12.004344 39 1 0 3.171514 4.938049 8.668740 40 1 0 1.505944 5.947274 7.134321 41 1 0 1.965203 8.737779 2.372415 42 1 0 0.398065 11.004627 -0.911436 43 1 0 -1.631126 11.579102 0.484368 44 1 0 -0.934576 11.038085 4.903049 45 1 0 -0.171731 10.052220 6.171088 46 1 0 -0.414872 6.478778 3.655031 47 1 0 -2.190698 6.464231 3.610605 48 1 0 -1.282617 7.385446 2.398253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827378 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661105 4.226016 4.800151 0.000000 5 N 5.455199 3.839394 5.507785 2.827232 0.000000 6 N 5.986320 5.142282 6.079787 3.061826 1.348105 7 N 7.641799 5.256922 5.408990 4.439330 2.188829 8 N 2.555538 5.213769 7.459463 2.800421 4.383058 9 N 9.343929 12.639442 13.281390 9.058444 10.178692 10 C 7.259373 5.789151 5.978999 4.016511 2.082005 11 C 6.584731 3.952815 5.076411 3.765065 1.345234 12 C 4.072780 2.988174 5.802780 2.416312 1.449703 13 C 4.022303 2.863182 4.882905 1.405336 2.479273 14 C 2.842520 2.978161 5.882837 2.440517 3.840072 15 C 3.723092 3.831500 5.624929 2.927589 5.027263 16 C 1.734243 4.173362 7.185163 2.958235 4.271561 17 C 1.717015 6.252084 9.557058 5.015833 5.938777 18 C 2.539577 6.281780 8.832968 4.119068 5.354373 19 C 8.188856 11.525837 12.377460 8.029344 9.183737 20 C 3.984578 7.574906 9.556919 4.801916 6.066869 21 C 4.696790 8.644743 10.902454 6.119964 7.057019 22 C 6.071795 9.876880 11.717114 7.008681 7.967693 23 C 6.755482 10.156628 11.319582 6.809219 8.009496 24 C 6.293524 9.271212 10.032428 5.658099 7.154190 25 C 4.977550 7.949374 9.077966 4.520570 6.130630 26 C 5.240627 2.369372 3.620390 2.355542 2.962330 27 C 6.417445 3.621123 2.346331 2.650265 3.586669 28 C 7.575653 4.072362 1.343759 4.035952 4.584656 29 C 7.801421 3.615453 2.349474 4.946653 5.054642 30 C 6.868314 2.344365 3.607595 4.794836 4.630442 31 C 5.548493 1.353561 4.062747 3.678909 3.619702 32 H 8.064241 6.863272 6.602581 4.738604 3.123291 33 H 6.733508 3.333613 4.882873 4.252713 2.134317 34 H 4.167528 4.768583 5.749078 0.974407 3.205776 35 H 2.834131 2.249062 6.201936 3.358337 4.123153 36 H 2.452944 7.155178 10.634946 6.079577 6.864248 37 H 4.417864 8.635873 11.407944 6.615299 7.303301 38 H 6.771311 10.731390 12.759047 8.029153 8.816405 39 H 7.120635 9.729504 9.896746 5.847930 7.484400 40 H 4.918395 7.346401 8.080692 3.672000 5.632044 41 H 6.582741 4.511761 2.586023 2.262865 3.716888 42 H 8.833878 4.506055 2.588908 5.989594 6.016995 43 H 7.290975 2.556564 4.508561 5.760934 5.360583 44 H 4.095651 2.295634 6.137427 3.359447 2.079209 45 H 3.531193 3.836344 6.740424 2.706481 2.047883 46 H 4.207318 4.672724 5.545351 2.581725 5.135356 47 H 3.480911 4.401448 6.594066 3.918221 5.940727 48 H 4.619024 3.528791 4.881746 3.306433 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.478157 6.439982 0.000000 9 N 9.221646 11.335874 7.628718 0.000000 10 C 1.319548 1.359518 5.765801 10.028806 0.000000 11 C 2.201706 1.320549 5.659888 11.372546 2.088753 12 C 2.435184 3.602514 3.347847 10.005235 3.474669 13 C 3.281578 4.363154 2.970024 10.017023 4.256038 14 C 4.614915 5.856620 2.477578 10.049221 5.711664 15 C 5.708343 6.852559 3.164773 10.351338 6.721963 16 C 4.746398 6.426394 1.301641 8.885747 6.005540 17 C 6.095606 8.072936 2.308068 7.753231 7.412749 18 C 5.300146 7.400034 1.381214 6.860127 6.607793 19 C 8.295113 10.461039 6.488171 1.157901 9.184187 20 C 5.688486 7.914050 2.466489 5.385958 6.922260 21 C 6.605493 8.850434 3.731727 4.830875 7.803702 22 C 7.327011 9.581267 4.877033 3.508206 8.423851 23 C 7.238081 9.459930 5.082548 2.596100 8.242235 24 C 6.410946 8.588786 4.250779 3.508679 7.410096 25 C 5.580252 7.773324 2.869365 4.832234 6.705479 26 C 3.969609 4.256906 4.434579 11.373154 4.567131 27 C 4.312654 4.309186 5.217369 11.586842 4.640869 28 C 5.377010 4.839426 6.565848 12.915734 5.455304 29 C 6.069522 5.299609 7.224102 13.979020 6.134885 30 C 5.831237 5.253265 6.684086 13.810287 6.078582 31 C 4.848578 4.749844 5.348258 12.569617 5.342700 32 H 2.099577 2.151986 6.398127 9.764605 1.080719 33 H 3.230003 2.150677 6.133187 12.301202 3.149908 34 H 3.211031 4.971274 1.980661 8.182124 4.332997 35 H 5.108513 6.102236 3.321218 10.943790 6.143110 36 H 6.971921 8.971992 3.350852 7.706123 8.278105 37 H 6.975597 9.170238 4.068828 5.637080 8.198630 38 H 8.161070 10.398686 5.836388 3.487353 9.230199 39 H 6.662896 8.735018 4.893388 3.488284 7.541013 40 H 5.157607 7.243274 2.520728 5.648095 6.253248 41 H 4.111608 4.389542 4.986053 10.811010 4.449066 42 H 7.006124 6.006446 8.299226 14.989426 6.942914 43 H 6.627991 5.931841 7.431488 14.702402 6.852188 44 H 3.263930 3.971576 4.035130 10.905827 4.128778 45 H 2.520538 4.196358 2.732911 9.136574 3.755408 46 H 5.582468 6.869964 2.968784 9.613774 6.583310 47 H 6.623252 7.853291 3.464897 10.531792 7.699155 48 H 6.029774 6.830702 4.169738 11.309455 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339178 1.550145 0.000000 14 C 4.755140 2.547508 1.559982 0.000000 15 C 5.826971 3.914086 2.550984 1.534589 0.000000 16 C 5.434832 2.956822 2.518864 1.506650 2.483362 17 C 7.216157 4.762596 4.810861 3.914174 4.677959 18 C 6.679934 4.355445 4.268883 3.669825 4.344533 19 C 10.412365 8.932971 8.937466 8.922835 9.255419 20 C 7.406578 5.333695 5.287476 4.936686 5.475817 21 C 8.395543 6.366431 6.524356 6.143404 6.765595 22 C 9.282132 7.446321 7.594286 7.342911 7.879965 23 C 9.283148 7.636307 7.628847 7.537188 7.918851 24 C 8.400480 6.804197 6.608349 6.600215 6.859850 25 C 7.416329 5.607092 5.351338 5.237288 5.549167 26 C 3.205058 2.506498 1.523988 2.531164 3.006683 27 C 3.591356 3.568492 2.536905 3.623829 3.675714 28 C 4.220120 4.698521 3.806953 4.769014 4.684300 29 C 4.521515 5.054150 4.348047 5.121371 5.137971 30 C 4.215621 4.367802 3.843125 4.414514 4.680410 31 C 3.560052 3.090526 2.553853 3.112224 3.643884 32 H 3.132314 4.460524 5.181540 6.618164 7.567673 33 H 1.081516 2.857154 3.536858 4.810826 5.839711 34 H 4.344989 2.644019 1.931055 2.511139 3.073760 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138867 5.719261 5.868843 4.950112 5.679085 37 H 8.631022 6.513444 6.807138 6.304103 7.042819 38 H 10.121005 8.305956 8.554344 8.274363 8.861098 39 H 8.655301 7.268828 6.957661 7.080564 7.202586 40 H 6.863017 5.126731 4.639480 4.612955 4.771946 41 H 3.903447 3.820201 2.739498 3.875166 3.819335 42 H 5.345155 6.099148 5.430978 6.173195 6.107126 43 H 4.869462 5.044342 4.688180 5.085114 5.397612 44 H 2.736867 1.091227 2.188882 2.811070 4.234807 45 H 3.312192 1.091452 2.178621 2.765190 4.188679 46 H 6.000148 4.197925 2.769659 2.164779 1.091979 47 H 6.785771 4.710591 3.502179 2.169734 1.092029 48 H 5.787993 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455054 2.421067 23 C 6.315483 5.195761 4.264043 1.438200 2.789858 24 C 5.539876 4.939264 3.765081 2.455089 2.421107 25 C 4.155661 3.758778 2.487210 3.722256 1.400410 26 C 3.861041 6.236410 5.759129 10.320596 6.778018 27 C 4.886956 7.253016 6.586178 10.598138 7.418833 28 C 6.137009 8.538150 7.936206 11.945579 8.800212 29 C 6.574823 8.974278 8.560966 12.969357 9.574442 30 C 5.854366 8.178983 7.946968 12.751141 9.092719 31 C 4.506405 6.813604 6.585580 11.491121 7.752198 32 H 6.800965 8.037846 7.141600 9.013286 7.249228 33 H 5.688450 7.594461 7.199029 11.309640 8.077175 34 H 2.491265 4.247054 3.231138 7.128114 3.831413 35 H 2.120782 4.258903 4.328619 9.803766 5.703571 36 H 3.488815 1.079868 2.209844 6.601415 2.936478 37 H 4.818060 2.735072 2.724640 4.588615 2.160761 38 H 6.861919 5.068613 4.649495 2.673396 3.405637 39 H 6.185291 5.879517 4.636443 2.673570 3.405780 40 H 3.776137 4.027187 2.685654 4.597741 2.150615 41 H 4.925265 7.181250 6.338305 9.865988 6.985623 42 H 7.639989 10.041028 9.639104 13.994543 10.647899 43 H 6.488039 8.719374 8.630779 13.625204 9.850580 44 H 3.343495 5.070255 4.941643 9.816765 6.063050 45 H 2.571181 3.923024 3.505240 8.052765 4.428885 46 H 2.756833 4.791362 4.174470 8.554571 5.069112 47 H 2.695189 4.494773 4.396078 9.427310 5.581536 48 H 3.437663 5.711760 5.399381 10.229871 6.521328 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038540 9.087094 9.049363 7.956408 6.741346 27 C 8.739947 9.658227 9.424161 8.217701 7.125148 28 C 10.121844 11.044146 10.792499 9.567742 8.495611 29 C 10.855149 11.876515 11.753644 10.587236 9.434993 30 C 10.305342 11.424047 11.462441 10.392188 9.154370 31 C 8.942283 10.082100 10.176079 9.154727 7.887654 32 H 8.048613 8.503660 8.213261 7.426132 6.909737 33 H 9.089003 10.063235 10.127660 9.232952 8.166688 34 H 5.156344 6.042670 5.873914 4.757745 3.575212 35 H 6.798041 8.069630 8.394673 7.545854 6.169773 36 H 2.924923 4.245391 5.261082 5.279699 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328017 9.131642 8.763886 7.502338 6.511020 42 H 11.934477 12.946261 12.797307 11.611547 10.479505 43 H 11.012978 12.183731 12.307867 11.286785 10.016963 44 H 7.009417 8.170148 8.489711 7.732912 6.498140 45 H 5.364030 6.455455 6.741243 6.028864 4.846333 46 H 6.425928 7.411626 7.280982 6.125833 4.894395 47 H 6.780965 7.934610 8.076291 7.110994 5.798720 48 H 7.825991 8.926882 8.916418 7.805827 6.523947 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535154 5.465440 6.248014 7.018888 7.073661 33 H 3.043404 3.535439 3.903475 3.882119 3.429776 34 H 3.199840 3.616748 5.002670 5.884054 5.639087 35 H 2.742732 4.021998 4.969545 5.021420 4.065674 36 H 7.287451 8.326990 9.605661 10.008381 9.166601 37 H 8.326534 9.166700 10.530596 11.147767 10.474252 38 H 10.060933 10.677067 12.063194 12.864138 12.365053 39 H 8.193288 8.272408 9.574400 10.688356 10.633557 40 H 5.932026 6.200039 7.551006 8.542374 8.354844 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968062 4.034076 45 H 3.457215 4.471214 5.688316 6.113555 5.417251 46 H 3.347713 3.694716 4.801076 5.517397 5.290662 47 H 4.007777 4.731276 5.657182 5.990694 5.435996 48 H 2.667941 3.178248 3.939113 4.281684 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378840 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961659 4.921659 0.000000 35 H 2.796337 7.125309 4.721913 3.516443 0.000000 36 H 7.805348 8.858891 8.519243 5.287666 5.201735 37 H 9.092693 8.513556 9.254333 5.685301 6.805132 38 H 11.009532 9.271929 10.903601 7.066647 8.938733 39 H 9.468685 7.461690 9.518574 5.038142 8.088738 40 H 7.144370 6.516235 7.579600 2.784550 5.628428 41 H 3.371822 5.125747 4.123389 3.185479 4.516190 42 H 3.388289 7.777623 4.644123 6.937030 6.028225 43 H 2.134511 7.867171 3.943996 6.556892 4.533773 44 H 2.798987 5.164915 2.695688 3.630434 2.580866 45 H 4.098878 4.603510 3.799219 2.525196 3.094382 46 H 4.288901 7.318334 6.175769 2.625903 3.062902 47 H 4.442380 8.544997 6.759648 3.896216 2.514973 48 H 3.112248 7.776648 5.646735 3.726864 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305019 0.000000 38 H 4.709312 2.464331 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753313 4.298055 4.959663 2.479335 0.000000 41 H 8.258026 8.867469 10.173474 7.452305 5.538374 42 H 11.070588 12.230855 13.938213 11.673695 9.567571 43 H 9.655072 11.096146 13.091492 11.582439 9.261780 44 H 5.956416 7.008692 8.972693 8.261407 6.070508 45 H 4.828892 5.473601 7.276869 6.600780 4.537950 46 H 5.804504 6.861517 8.438894 6.353998 4.009674 47 H 5.388470 6.969298 8.867997 7.527767 5.133125 48 H 6.710671 8.105684 9.918626 8.071434 5.681087 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552379 7.168954 6.066299 1.778141 0.000000 46 H 3.523202 6.480494 6.127453 4.755515 4.377117 47 H 4.896289 6.911277 6.020663 4.916136 4.848296 48 H 3.518211 5.184324 4.622896 4.442624 4.751846 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995311496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000076 -0.000013 0.000007 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000134 -0.000003026 -0.000001247 2 9 -0.000001091 -0.000001287 -0.000000206 3 9 0.000001013 0.000003033 0.000000971 4 8 0.000000485 0.000000849 0.000000416 5 7 -0.000002590 0.000000639 0.000000959 6 7 -0.000002014 0.000001742 0.000001374 7 7 -0.000002835 0.000001962 0.000001766 8 7 0.000000539 -0.000001024 -0.000000762 9 7 0.000001125 0.000001232 -0.000000022 10 6 -0.000002501 0.000002339 0.000001673 11 6 -0.000002794 0.000001185 0.000001415 12 6 -0.000000986 -0.000000381 0.000000068 13 6 -0.000000329 0.000000068 0.000000236 14 6 0.000000926 -0.000001003 -0.000000605 15 6 0.000001787 -0.000000892 -0.000000880 16 6 0.000000363 -0.000001638 -0.000000594 17 6 0.000000086 -0.000002628 -0.000001005 18 6 0.000000470 -0.000001539 -0.000000946 19 6 0.000001334 0.000000730 0.000000201 20 6 0.000000593 -0.000000964 -0.000000562 21 6 0.000000210 -0.000001530 -0.000000698 22 6 0.000000239 -0.000000916 -0.000000627 23 6 0.000001012 0.000000080 -0.000000097 24 6 0.000001175 0.000000870 -0.000000247 25 6 0.000001348 0.000000100 -0.000000316 26 6 0.000000126 0.000000316 0.000000009 27 6 0.000000542 0.000001463 0.000000619 28 6 0.000000505 0.000001979 0.000000537 29 6 0.000000240 0.000001249 0.000000404 30 6 -0.000000404 0.000000089 0.000000266 31 6 -0.000000448 -0.000000256 -0.000000083 32 1 -0.000002857 0.000003014 0.000002132 33 1 -0.000002582 0.000000991 0.000001063 34 1 0.000000467 0.000000620 -0.000000052 35 1 0.000000095 -0.000001752 -0.000000826 36 1 0.000000012 -0.000003423 -0.000001441 37 1 -0.000000341 -0.000002360 -0.000000881 38 1 -0.000000004 -0.000001392 -0.000000546 39 1 0.000001917 0.000001560 0.000000124 40 1 0.000001565 0.000000585 -0.000000208 41 1 0.000000862 0.000002161 0.000000640 42 1 0.000000170 0.000001572 0.000000650 43 1 -0.000000865 -0.000000433 0.000000070 44 1 -0.000001924 -0.000000893 0.000000098 45 1 -0.000001565 -0.000000624 0.000000187 46 1 0.000002351 -0.000000144 -0.000000766 47 1 0.000002377 -0.000001671 -0.000001380 48 1 0.000002062 -0.000000651 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003423 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000080 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 83 DE= -1.73D-11 DEPred=-3.01D-11 R= 5.75D-01 Trust test= 5.75D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00151 0.00215 0.00291 0.00366 0.00695 Eigenvalues --- 0.00783 0.01002 0.01279 0.01434 0.01644 Eigenvalues --- 0.01735 0.01820 0.01922 0.02098 0.02105 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02204 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02267 0.02270 0.02290 0.02300 0.02397 Eigenvalues --- 0.02490 0.02716 0.02822 0.03596 0.04415 Eigenvalues --- 0.04777 0.04928 0.05166 0.05410 0.05562 Eigenvalues --- 0.05662 0.05968 0.05995 0.06731 0.07065 Eigenvalues --- 0.07924 0.08480 0.08771 0.09472 0.12806 Eigenvalues --- 0.14487 0.15607 0.15913 0.15969 0.15989 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16016 Eigenvalues --- 0.16020 0.16030 0.16236 0.17573 0.17825 Eigenvalues --- 0.19016 0.19782 0.21722 0.21908 0.22061 Eigenvalues --- 0.22826 0.22942 0.23304 0.23644 0.24111 Eigenvalues --- 0.24640 0.24777 0.24914 0.24936 0.25100 Eigenvalues --- 0.25224 0.25495 0.25931 0.26188 0.27209 Eigenvalues --- 0.28267 0.29400 0.30145 0.30468 0.31103 Eigenvalues --- 0.33277 0.33958 0.34334 0.34512 0.34582 Eigenvalues --- 0.34644 0.34743 0.34939 0.35387 0.35491 Eigenvalues --- 0.35498 0.35528 0.35544 0.35586 0.35635 Eigenvalues --- 0.35824 0.36000 0.36199 0.36329 0.37585 Eigenvalues --- 0.39260 0.39331 0.40122 0.42517 0.42620 Eigenvalues --- 0.43052 0.43897 0.45826 0.46056 0.46439 Eigenvalues --- 0.46713 0.46997 0.47193 0.47428 0.47700 Eigenvalues --- 0.48045 0.49396 0.50342 0.50715 0.52589 Eigenvalues --- 0.53231 0.53627 0.54216 0.56202 0.60076 Eigenvalues --- 0.65053 0.68742 1.30187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.78455243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52889 0.47111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 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-0.00000 3.14068 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.327464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946467 6.664006 2 9 0 -2.012777 10.802647 2.890077 3 9 0 2.348974 9.531848 -0.058563 4 8 0 1.107076 8.410626 4.440549 5 7 0 1.134670 11.169465 5.058023 6 7 0 2.181920 10.899839 5.862981 7 7 0 2.704196 12.552613 4.414238 8 7 0 -0.482831 7.355922 6.490466 9 7 0 3.712415 4.226399 12.040541 10 6 0 3.095889 11.753406 5.441922 11 6 0 1.464750 12.150876 4.199226 12 6 0 -0.086654 10.392493 5.137521 13 6 0 -0.045098 9.172598 4.181971 14 6 0 -1.330102 8.307379 4.365556 15 6 0 -1.303050 7.078784 3.446433 16 6 0 -1.462957 7.860282 5.798193 17 6 0 -2.194793 7.255405 8.035218 18 6 0 -0.875938 7.013126 7.769414 19 6 0 2.938026 4.699548 11.321385 20 6 0 0.107559 6.424895 8.696864 21 6 0 -0.142909 6.372990 10.074332 22 6 0 0.779652 5.805101 10.938674 23 6 0 1.975816 5.286809 10.428246 24 6 0 2.242444 5.340872 9.055919 25 6 0 1.310274 5.907846 8.199586 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174483 9.354232 1.964873 28 6 0 1.264597 9.844104 0.671034 29 6 0 0.284934 10.642515 0.103253 30 6 0 -0.831514 10.958392 0.871065 31 6 0 -0.921437 10.467677 2.162821 32 1 0 4.075764 11.805691 5.894762 33 1 0 0.778488 12.534907 3.456769 34 1 0 0.975848 7.977022 5.303240 35 1 0 -2.195569 8.927427 4.118253 36 1 0 -2.751351 7.050636 8.937674 37 1 0 -1.056976 6.793833 10.479174 38 1 0 0.584528 5.768038 12.004340 39 1 0 3.171505 4.938026 8.668727 40 1 0 1.505939 5.947271 7.134317 41 1 0 1.965210 8.737786 2.372426 42 1 0 0.398069 11.004603 -0.911445 43 1 0 -1.631129 11.579076 0.484350 44 1 0 -0.934588 11.038094 4.903034 45 1 0 -0.171748 10.052240 6.171085 46 1 0 -0.414852 6.478783 3.655050 47 1 0 -2.190677 6.464221 3.610620 48 1 0 -1.282601 7.385434 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827369 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661098 4.226016 4.800152 0.000000 5 N 5.455173 3.839397 5.507792 2.827229 0.000000 6 N 5.986289 5.142285 6.079802 3.061827 1.348105 7 N 7.641773 5.256927 5.408987 4.439317 2.188829 8 N 2.555538 5.213775 7.459460 2.800422 4.383071 9 N 9.343929 12.639456 13.281380 9.058445 10.178727 10 C 7.259343 5.789156 5.979008 4.016504 2.082005 11 C 6.584708 3.952820 5.076408 3.765055 1.345234 12 C 4.072757 2.988174 5.802782 2.416311 1.449703 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978162 5.882835 2.440517 3.840071 15 C 3.723108 3.831502 5.624927 2.927589 5.027263 16 C 1.734242 4.173363 7.185161 2.958234 4.271558 17 C 1.717015 6.252082 9.557055 5.015827 5.938760 18 C 2.539577 6.281784 8.832963 4.119065 5.354375 19 C 8.188857 11.525850 12.377452 8.029345 9.183769 20 C 3.984578 7.574914 9.556913 4.801914 6.066882 21 C 4.696790 8.644755 10.902450 6.119962 7.057034 22 C 6.071795 9.876894 11.717108 7.008680 7.967715 23 C 6.755482 10.156641 11.319575 6.809219 8.009523 24 C 6.293524 9.271220 10.032418 5.658100 7.154218 25 C 4.977551 7.949379 9.077957 4.520570 6.130651 26 C 5.240621 2.369373 3.620390 2.355542 2.962334 27 C 6.417441 3.621123 2.346331 2.650266 3.586674 28 C 7.575649 4.072362 1.343759 4.035953 4.584663 29 C 7.801417 3.615453 2.349474 4.946654 5.054649 30 C 6.868309 2.344365 3.607595 4.794837 4.630448 31 C 5.548486 1.353561 4.062746 3.678909 3.619707 32 H 8.064209 6.863277 6.602593 4.738598 3.123292 33 H 6.733491 3.333620 4.882862 4.252703 2.134318 34 H 4.167519 4.768584 5.749077 0.974407 3.205783 35 H 2.834131 2.249062 6.201934 3.358337 4.123154 36 H 2.452944 7.155174 10.634943 6.079570 6.864226 37 H 4.417864 8.635888 11.407942 6.615296 7.303311 38 H 6.771311 10.731407 12.759043 8.029151 8.816427 39 H 7.120635 9.729510 9.896734 5.847932 7.484431 40 H 4.918395 7.346401 8.080682 3.672001 5.632064 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833875 4.506055 2.588907 5.989595 6.017002 43 H 7.290969 2.556563 4.508561 5.760934 5.360589 44 H 4.095630 2.295632 6.137426 3.359446 2.079209 45 H 3.531162 3.836341 6.740426 2.706481 2.047883 46 H 4.207334 4.672724 5.545346 2.581723 5.135353 47 H 3.480935 4.401451 6.594064 3.918221 5.940726 48 H 4.619038 3.528793 4.881744 3.306434 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478168 6.439989 0.000000 9 N 9.221684 11.335909 7.628718 0.000000 10 C 1.319548 1.359518 5.765809 10.028844 0.000000 11 C 2.201706 1.320549 5.659898 11.372579 2.088753 12 C 2.435184 3.602513 3.347862 10.005265 3.474669 13 C 3.281580 4.363148 2.970029 10.017031 4.256036 14 C 4.614915 5.856615 2.477576 10.049217 5.711661 15 C 5.708344 6.852552 3.164759 10.351312 6.721959 16 C 4.746393 6.426389 1.301641 8.885746 6.005533 17 C 6.095583 8.072918 2.308068 7.753232 7.412727 18 C 5.300144 7.400033 1.381214 6.860128 6.607790 19 C 8.295148 10.461070 6.488171 1.157900 9.184221 20 C 5.688497 7.914059 2.466488 5.385958 6.922268 21 C 6.605503 8.850447 3.731729 4.830875 7.803711 22 C 7.327030 9.581287 4.877034 3.508206 8.423869 23 C 7.238110 9.459955 5.082548 2.596100 8.242261 24 C 6.410978 8.588809 4.250777 3.508679 7.410124 25 C 5.580276 7.773339 2.869362 4.832234 6.705498 26 C 3.969617 4.256903 4.434581 11.373159 4.567134 27 C 4.312665 4.309182 5.217368 11.586840 4.640873 28 C 5.377023 4.839426 6.565846 12.915731 5.455313 29 C 6.069534 5.299613 7.224102 13.979021 6.134895 30 C 5.831247 5.253271 6.684088 13.810293 6.078591 31 C 4.848585 4.749847 5.348262 12.569625 5.342706 32 H 2.099577 2.151986 6.398133 9.764645 1.080719 33 H 3.230004 2.150677 6.133199 12.301234 3.149908 34 H 3.211041 4.971272 1.980660 8.182127 4.332999 35 H 5.108513 6.102236 3.321219 10.943792 6.143109 36 H 6.971891 8.971969 3.350852 7.706125 8.278076 37 H 6.975599 9.170247 4.068831 5.637080 8.198632 38 H 8.161087 10.398707 5.836390 3.487354 9.230217 39 H 6.662936 8.735044 4.893385 3.488284 7.541048 40 H 5.157633 7.243286 2.520724 5.648094 6.253267 41 H 4.111619 4.389533 4.986051 10.811003 4.449068 42 H 7.006137 6.006451 8.299225 14.989425 6.942925 43 H 6.628000 5.931850 7.431490 14.702410 6.852198 44 H 3.263930 3.971579 4.035148 10.905862 4.128779 45 H 2.520537 4.196359 2.732931 9.136611 3.755409 46 H 5.582466 6.869952 2.968766 9.613741 6.583302 47 H 6.623251 7.853286 3.464878 10.531757 7.699151 48 H 6.029778 6.830698 4.169727 11.309429 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550983 1.534589 0.000000 16 C 5.434829 2.956821 2.518864 1.506650 2.483361 17 C 7.216144 4.762585 4.810856 3.914174 4.677963 18 C 6.679936 4.355451 4.268883 3.669824 4.344525 19 C 10.412395 8.933000 8.937473 8.922831 9.255395 20 C 7.406590 5.333711 5.287479 4.936684 5.475802 21 C 8.395559 6.366449 6.524361 6.143404 6.765583 22 C 9.282154 7.446343 7.594293 7.342911 7.879948 23 C 9.283173 7.636332 7.628854 7.537185 7.918829 24 C 8.400502 6.804221 6.608354 6.600209 6.859825 25 C 7.416345 5.607112 5.351342 5.237282 5.549145 26 C 3.205055 2.506499 1.523988 2.531164 3.006682 27 C 3.591351 3.568494 2.536906 3.623828 3.675712 28 C 4.220118 4.698523 3.806954 4.769013 4.684298 29 C 4.521517 5.054151 4.348047 5.121370 5.137969 30 C 4.215625 4.367803 3.843125 4.414513 4.680409 31 C 3.560055 3.090526 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181538 6.618161 7.567669 33 H 1.081516 2.857155 3.536853 4.810825 5.839708 34 H 4.344989 2.644026 1.931055 2.511134 3.073750 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138849 5.719247 5.868837 4.950113 5.679092 37 H 8.631036 6.513459 6.807143 6.304106 7.042812 38 H 10.121029 8.305979 8.554351 8.274364 8.861082 39 H 8.655326 7.268853 6.957666 7.080558 7.202558 40 H 6.863029 5.126748 4.639482 4.612947 4.771920 41 H 3.903439 3.820203 2.739498 3.875164 3.819333 42 H 5.345157 6.099149 5.430978 6.173195 6.107124 43 H 4.869469 5.044342 4.688180 5.085113 5.397611 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188677 46 H 6.000140 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169735 1.092029 48 H 5.787991 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155659 3.758780 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759129 10.320601 6.778019 27 C 4.886954 7.253012 6.586175 10.598136 7.418831 28 C 6.137007 8.538146 7.936204 11.945576 8.800209 29 C 6.574822 8.974276 8.560965 12.969358 9.574442 30 C 5.854365 8.178981 7.946969 12.751146 9.092721 31 C 4.506404 6.813602 6.585581 11.491129 7.752202 32 H 6.800957 8.037820 7.141593 9.013321 7.249234 33 H 5.688450 7.594454 7.199034 11.309670 8.077189 34 H 2.491260 4.247046 3.231133 7.128117 3.831411 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735069 2.724640 4.588615 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776134 4.027190 2.685654 4.597741 2.150615 41 H 4.925264 7.181246 6.338301 9.865982 6.985617 42 H 7.639988 10.041026 9.639103 13.994542 10.647898 43 H 6.488038 8.719372 8.630781 13.625212 9.850584 44 H 3.343497 5.070249 4.941654 9.816798 6.063070 45 H 2.571177 3.923008 3.505247 8.052801 4.428906 46 H 2.756832 4.791367 4.174460 8.554540 5.069093 47 H 2.695187 4.494780 4.396067 9.427277 5.581515 48 H 3.437663 5.711764 5.399375 10.229847 6.521315 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038544 9.087099 9.049367 7.956409 6.741346 27 C 8.739946 9.658226 9.424158 8.217697 7.125143 28 C 10.121843 11.044145 10.792496 9.567737 8.495605 29 C 10.855151 11.876517 11.753645 10.587233 9.434989 30 C 10.305348 11.424054 11.462446 10.392189 9.154369 31 C 8.942291 10.082108 10.176086 9.154730 7.887656 32 H 8.048618 8.503675 8.213287 7.426161 6.909756 33 H 9.089022 10.063259 10.127686 9.232973 8.166703 34 H 5.156341 6.042669 5.873915 4.757747 3.575213 35 H 6.798046 8.069634 8.394675 7.545852 6.169771 36 H 2.924921 4.245390 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131637 8.763880 7.502331 6.511013 42 H 11.934479 12.946263 12.797306 11.611543 10.479500 43 H 11.012987 12.183741 12.307874 11.286787 10.016964 44 H 7.009441 8.170176 8.489741 7.732938 6.498161 45 H 5.364052 6.455483 6.741275 6.028896 4.846360 46 H 6.425910 7.411603 7.280953 6.125802 4.894367 47 H 6.780947 7.934586 8.076261 7.110960 5.798691 48 H 7.825980 8.926866 8.916397 7.805803 6.523925 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535158 5.465447 6.248025 7.018900 7.073671 33 H 3.043399 3.535428 3.903465 3.882114 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021997 4.969544 5.021419 4.065673 36 H 7.287447 8.326985 9.605657 10.008377 9.166598 37 H 8.326539 9.166700 10.530597 11.147772 10.474261 38 H 10.060939 10.677066 12.063194 12.864143 12.365062 39 H 8.193288 8.272402 9.574393 10.688351 10.633556 40 H 5.932023 6.200032 7.550998 8.542367 8.354839 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347711 3.694712 4.801072 5.517394 5.290660 47 H 4.007777 4.731274 5.657181 5.990694 5.435997 48 H 2.667942 3.178247 3.939111 4.281684 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961662 4.921658 0.000000 35 H 2.796336 7.125308 4.721916 3.516440 0.000000 36 H 7.805344 8.858858 8.519232 5.287657 5.201736 37 H 9.092702 8.513553 9.254353 5.685298 6.805141 38 H 11.009543 9.271944 10.903628 7.066647 8.938739 39 H 9.468687 7.461729 9.518594 5.038146 8.088735 40 H 7.144368 6.516255 7.579610 2.784552 5.628422 41 H 3.371822 5.125751 4.123376 3.185478 4.516189 42 H 3.388289 7.777637 4.644119 6.937030 6.028224 43 H 2.134511 7.867182 3.944001 6.556891 4.533772 44 H 2.798985 5.164917 2.695693 3.630440 2.580866 45 H 4.098878 4.603510 3.799222 2.525205 3.094378 46 H 4.288899 7.318326 6.175760 2.625890 3.062902 47 H 4.442381 8.544992 6.759648 3.896204 2.514975 48 H 3.112249 7.776648 5.646733 3.726856 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305011 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753318 4.298055 4.959663 2.479335 0.000000 41 H 8.258020 8.867465 10.173468 7.452297 5.538367 42 H 11.070585 12.230861 13.938217 11.673688 9.567563 43 H 9.655069 11.096158 13.091504 11.582438 9.261775 44 H 5.956406 7.008714 8.972723 8.261433 6.070525 45 H 4.828871 5.473618 7.276896 6.600814 4.537976 46 H 5.804511 6.861505 8.438872 6.353963 4.009643 47 H 5.388482 6.969287 8.867975 7.527730 5.133093 48 H 6.710678 8.105678 9.918612 8.071405 5.681062 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480491 6.127452 4.755514 4.377114 47 H 4.896286 6.911277 6.020664 4.916137 4.848292 48 H 3.518210 5.184323 4.622896 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995005131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000036 0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 509. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3509 3331. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3130 1478. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000003 -0.000003072 -0.000001297 2 9 -0.000000973 -0.000001344 -0.000000269 3 9 0.000001057 0.000003004 0.000000957 4 8 0.000000472 0.000000871 0.000000210 5 7 -0.000002014 0.000000799 0.000000969 6 7 -0.000002067 0.000001333 0.000001087 7 7 -0.000003027 0.000002276 0.000001804 8 7 0.000000715 -0.000000903 -0.000000380 9 7 0.000001265 0.000001268 0.000000151 10 6 -0.000002726 0.000002262 0.000001799 11 6 -0.000002577 0.000001242 0.000001258 12 6 -0.000001402 -0.000000222 0.000000320 13 6 -0.000000074 -0.000000014 0.000000064 14 6 0.000000565 -0.000001128 -0.000000673 15 6 0.000001901 -0.000000874 -0.000000916 16 6 0.000000340 -0.000001559 -0.000000809 17 6 0.000000239 -0.000002769 -0.000001232 18 6 0.000000459 -0.000001577 -0.000000781 19 6 0.000001326 0.000000595 0.000000152 20 6 0.000000583 -0.000000956 -0.000000592 21 6 0.000000161 -0.000001495 -0.000000806 22 6 0.000000176 -0.000000871 -0.000000446 23 6 0.000000912 0.000000206 -0.000000301 24 6 0.000001414 0.000000744 -0.000000274 25 6 0.000001130 0.000000183 -0.000000259 26 6 -0.000000025 0.000000448 0.000000179 27 6 0.000000570 0.000001511 0.000000451 28 6 0.000000613 0.000001915 0.000000618 29 6 0.000000080 0.000001261 0.000000523 30 6 -0.000000395 0.000000141 0.000000189 31 6 -0.000000537 -0.000000188 0.000000001 32 1 -0.000002862 0.000002996 0.000002089 33 1 -0.000002647 0.000000874 0.000001136 34 1 0.000000494 0.000000575 0.000000118 35 1 0.000000122 -0.000001763 -0.000000794 36 1 0.000000005 -0.000003418 -0.000001457 37 1 -0.000000296 -0.000002393 -0.000000897 38 1 0.000000018 -0.000001383 -0.000000536 39 1 0.000001887 0.000001577 0.000000139 40 1 0.000001564 0.000000558 -0.000000199 41 1 0.000000897 0.000002080 0.000000627 42 1 0.000000172 0.000001596 0.000000623 43 1 -0.000000783 -0.000000425 0.000000062 44 1 -0.000001905 -0.000000917 0.000000150 45 1 -0.000001532 -0.000000614 0.000000209 46 1 0.000002336 -0.000000193 -0.000000752 47 1 0.000002351 -0.000001644 -0.000001372 48 1 0.000002016 -0.000000592 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001287 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 0.000000055 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 84 DE= -5.00D-12 DEPred=-2.33D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00118 0.00264 0.00275 0.00346 0.00686 Eigenvalues --- 0.00745 0.00993 0.01300 0.01496 0.01649 Eigenvalues --- 0.01774 0.01836 0.01930 0.02091 0.02102 Eigenvalues --- 0.02151 0.02160 0.02194 0.02197 0.02206 Eigenvalues --- 0.02207 0.02213 0.02227 0.02234 0.02247 Eigenvalues --- 0.02267 0.02268 0.02289 0.02311 0.02397 Eigenvalues --- 0.02489 0.02751 0.02839 0.03630 0.04409 Eigenvalues --- 0.04783 0.04894 0.05122 0.05430 0.05576 Eigenvalues --- 0.05664 0.05994 0.06012 0.06715 0.07098 Eigenvalues --- 0.07905 0.08475 0.08765 0.09492 0.12785 Eigenvalues --- 0.14716 0.15622 0.15894 0.15968 0.15991 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16016 Eigenvalues --- 0.16022 0.16045 0.16242 0.17422 0.17843 Eigenvalues --- 0.19062 0.19853 0.21802 0.21969 0.22055 Eigenvalues --- 0.22796 0.22950 0.23298 0.23651 0.24143 Eigenvalues --- 0.24654 0.24799 0.24888 0.24960 0.25111 Eigenvalues --- 0.25212 0.25575 0.25937 0.26146 0.27330 Eigenvalues --- 0.28289 0.29405 0.30156 0.30610 0.31260 Eigenvalues --- 0.33304 0.34012 0.34400 0.34526 0.34621 Eigenvalues --- 0.34654 0.34749 0.34971 0.35392 0.35492 Eigenvalues --- 0.35503 0.35529 0.35543 0.35588 0.35653 Eigenvalues --- 0.35825 0.36005 0.36252 0.36339 0.37601 Eigenvalues --- 0.39232 0.39373 0.40259 0.42552 0.42731 Eigenvalues --- 0.43085 0.43915 0.45827 0.46110 0.46545 Eigenvalues --- 0.46903 0.47027 0.47242 0.47493 0.47680 Eigenvalues --- 0.48061 0.49573 0.50294 0.50834 0.52824 Eigenvalues --- 0.53219 0.53640 0.54233 0.56149 0.60093 Eigenvalues --- 0.64998 0.68672 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.00022609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43265 0.56735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 -0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13678 A41 2.15833 0.00000 0.00000 -0.00000 0.00000 2.15833 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 -0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 -0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.214315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.946445 6.663998 2 9 0 -2.012774 10.802657 2.890083 3 9 0 2.348964 9.531842 -0.058569 4 8 0 1.107071 8.410618 4.440544 5 7 0 1.134681 11.169453 5.058026 6 7 0 2.181928 10.899820 5.862985 7 7 0 2.704217 12.552591 4.414243 8 7 0 -0.482833 7.355927 6.490466 9 7 0 3.712426 4.226433 12.040548 10 6 0 3.095903 11.753380 5.441927 11 6 0 1.464768 12.150863 4.199230 12 6 0 -0.086648 10.392489 5.137522 13 6 0 -0.045100 9.172595 4.181969 14 6 0 -1.330108 8.307383 4.365556 15 6 0 -1.303065 7.078790 3.446429 16 6 0 -1.462962 7.860280 5.798191 17 6 0 -2.194801 7.255385 8.035210 18 6 0 -0.875942 7.013121 7.769411 19 6 0 2.938035 4.699576 11.321390 20 6 0 0.107558 6.424897 8.696863 21 6 0 -0.142922 6.372972 10.074328 22 6 0 0.779642 5.805090 10.938672 23 6 0 1.975821 5.286827 10.428249 24 6 0 2.242460 5.340911 9.055925 25 6 0 1.310287 5.907877 8.199590 26 6 0 0.060300 9.664762 2.743497 27 6 0 1.174477 9.354228 1.964869 28 6 0 1.264590 9.844101 0.671031 29 6 0 0.284930 10.642519 0.103254 30 6 0 -0.831514 10.958401 0.871069 31 6 0 -0.921437 10.467683 2.162824 32 1 0 4.075779 11.805658 5.894767 33 1 0 0.778509 12.534900 3.456773 34 1 0 0.975843 7.977017 5.303236 35 1 0 -2.195573 8.927436 4.118258 36 1 0 -2.751360 7.050606 8.937663 37 1 0 -1.057001 6.793791 10.479167 38 1 0 0.584509 5.768011 12.004336 39 1 0 3.171533 4.938088 8.668737 40 1 0 1.505962 5.947318 7.134323 41 1 0 1.965201 8.737777 2.372419 42 1 0 0.398065 11.004608 -0.911444 43 1 0 -1.631128 11.579089 0.484357 44 1 0 -0.934579 11.038096 4.903037 45 1 0 -0.171744 10.052235 6.171085 46 1 0 -0.414869 6.478785 3.655040 47 1 0 -2.190694 6.464231 3.610617 48 1 0 -1.282619 7.385444 2.398260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827379 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661102 4.226016 4.800151 0.000000 5 N 5.455191 3.839400 5.507794 2.827228 0.000000 6 N 5.986304 5.142287 6.079808 3.061827 1.348105 7 N 7.641791 5.256932 5.408990 4.439314 2.188829 8 N 2.555538 5.213773 7.459459 2.800419 4.383060 9 N 9.343930 12.639448 13.281379 9.058440 10.178698 10 C 7.259359 5.789160 5.979014 4.016501 2.082005 11 C 6.584727 3.952825 5.076409 3.765052 1.345234 12 C 4.072775 2.988173 5.802782 2.416311 1.449703 13 C 4.022301 2.863182 4.882905 1.405336 2.479274 14 C 2.842521 2.978162 5.882835 2.440517 3.840071 15 C 3.723096 3.831500 5.624925 2.927590 5.027263 16 C 1.734242 4.173364 7.185161 2.958234 4.271559 17 C 1.717015 6.252088 9.557055 5.015830 5.938771 18 C 2.539577 6.281784 8.832963 4.119065 5.354373 19 C 8.188857 11.525843 12.377450 8.029340 9.183742 20 C 3.984578 7.574911 9.556913 4.801912 6.066871 21 C 4.696789 8.644758 10.902456 6.119968 7.057038 22 C 6.071794 9.876894 11.717113 7.008684 7.967712 23 C 6.755483 10.156634 11.319573 6.809215 8.009500 24 C 6.293525 9.271208 10.032410 5.658087 7.154178 25 C 4.977552 7.949369 9.077948 4.520556 6.130614 26 C 5.240627 2.369373 3.620390 2.355542 2.962336 27 C 6.417444 3.621123 2.346331 2.650266 3.586676 28 C 7.575652 4.072362 1.343759 4.035953 4.584666 29 C 7.801422 3.615453 2.349474 4.946654 5.054652 30 C 6.868315 2.344365 3.607595 4.794837 4.630451 31 C 5.548494 1.353561 4.062747 3.678909 3.619710 32 H 8.064223 6.863280 6.602601 4.738596 3.123292 33 H 6.733512 3.333627 4.882859 4.252700 2.134318 34 H 4.167522 4.768583 5.749078 0.974407 3.205776 35 H 2.834132 2.249063 6.201935 3.358337 4.123154 36 H 2.452943 7.155181 10.634943 6.079573 6.864240 37 H 4.417863 8.635896 11.407953 6.615309 7.303332 38 H 6.771310 10.731409 12.759052 8.029159 8.816433 39 H 7.120637 9.729494 9.896720 5.847913 7.484378 40 H 4.918398 7.346386 8.080665 3.671976 5.632011 41 H 6.582739 4.511761 2.586023 2.262865 3.716893 42 H 8.833879 4.506055 2.588908 5.989595 6.017005 43 H 7.290977 2.556564 4.508561 5.760934 5.360592 44 H 4.095653 2.295631 6.137425 3.359446 2.079209 45 H 3.531180 3.836339 6.740427 2.706483 2.047883 46 H 4.207323 4.672722 5.545342 2.581724 5.135352 47 H 3.480916 4.401450 6.594062 3.918221 5.940726 48 H 4.619028 3.528790 4.881744 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478154 6.439977 0.000000 9 N 9.221648 11.335868 7.628718 0.000000 10 C 1.319548 1.359518 5.765794 10.028800 0.000000 11 C 2.201706 1.320549 5.659888 11.372547 2.088753 12 C 2.435184 3.602513 3.347854 10.005248 3.474669 13 C 3.281581 4.363148 2.970025 10.017024 4.256036 14 C 4.614913 5.856615 2.477577 10.049219 5.711660 15 C 5.708344 6.852552 3.164767 10.351327 6.721959 16 C 4.746391 6.426389 1.301641 8.885747 6.005531 17 C 6.095591 8.072928 2.308068 7.753232 7.412734 18 C 5.300138 7.400028 1.381214 6.860128 6.607783 19 C 8.295114 10.461032 6.488172 1.157900 9.184181 20 C 5.688480 7.914044 2.466488 5.385959 6.922250 21 C 6.605505 8.850449 3.731730 4.830875 7.803712 22 C 7.327023 9.581280 4.877035 3.508206 8.423860 23 C 7.238080 9.459923 5.082548 2.596101 8.242227 24 C 6.410928 8.588757 4.250776 3.508679 7.410068 25 C 5.580230 7.773294 2.869361 4.832234 6.705448 26 C 3.969620 4.256906 4.434579 11.373153 4.567137 27 C 4.312670 4.309184 5.217366 11.586836 4.640877 28 C 5.377028 4.839430 6.565845 12.915727 5.455319 29 C 6.069540 5.299619 7.224100 13.979016 6.134902 30 C 5.831251 5.253277 6.684086 13.810287 6.078597 31 C 4.848588 4.749852 5.348260 12.569619 5.342711 32 H 2.099577 2.151986 6.398117 9.764594 1.080719 33 H 3.230004 2.150677 6.133191 12.301206 3.149908 34 H 3.211033 4.971263 1.980658 8.182123 4.332991 35 H 5.108511 6.102237 3.321218 10.943791 6.143109 36 H 6.971903 8.971983 3.350852 7.706126 8.278088 37 H 6.975620 9.170269 4.068833 5.637080 8.198654 38 H 8.161091 10.398711 5.836391 3.487354 9.230220 39 H 6.662868 8.734973 4.893384 3.488284 7.540970 40 H 5.157568 7.243223 2.520722 5.648094 6.253197 41 H 4.111623 4.389532 4.986049 10.811000 4.449070 42 H 7.006142 6.006457 8.299224 14.989421 6.942932 43 H 6.628004 5.931857 7.431489 14.702403 6.852204 44 H 3.263930 3.971580 4.035143 10.905846 4.128779 45 H 2.520536 4.196359 2.732921 9.136593 3.755408 46 H 5.582466 6.869950 2.968777 9.613761 6.583301 47 H 6.623250 7.853286 3.464887 10.531776 7.699150 48 H 6.029780 6.830699 4.169734 11.309445 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755139 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550983 1.534590 0.000000 16 C 5.434831 2.956823 2.518864 1.506650 2.483361 17 C 7.216155 4.762597 4.810860 3.914174 4.677958 18 C 6.679934 4.355451 4.268884 3.669825 4.344528 19 C 10.412366 8.932984 8.937468 8.922833 9.255410 20 C 7.406578 5.333705 5.287477 4.936685 5.475809 21 C 8.395563 6.366454 6.524366 6.143406 6.765586 22 C 9.282150 7.446343 7.594295 7.342913 7.879954 23 C 9.283148 7.636318 7.628848 7.537186 7.918841 24 C 8.400461 6.804195 6.608342 6.600210 6.859842 25 C 7.416307 5.607087 5.351330 5.237283 5.549161 26 C 3.205057 2.506499 1.523988 2.531163 3.006680 27 C 3.591352 3.568494 2.536906 3.623828 3.675711 28 C 4.220120 4.698523 3.806954 4.769012 4.684296 29 C 4.521520 5.054151 4.348047 5.121370 5.137967 30 C 4.215630 4.367802 3.843125 4.414513 4.680407 31 C 3.560059 3.090526 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181538 6.618159 7.567668 33 H 1.081516 2.857155 3.536853 4.810827 5.839708 34 H 4.344982 2.644022 1.931055 2.511135 3.073755 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138864 5.719261 5.868842 4.950112 5.679085 37 H 8.631058 6.513477 6.807155 6.304109 7.042810 38 H 10.121034 8.305985 8.554357 8.274366 8.861087 39 H 8.655268 7.268818 6.957648 7.080557 7.202579 40 H 6.862976 5.126711 4.639461 4.612946 4.771942 41 H 3.903438 3.820203 2.739498 3.875164 3.819332 42 H 5.345161 6.099149 5.430978 6.173195 6.107122 43 H 4.869474 5.044341 4.688180 5.085113 5.397609 44 H 2.736870 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765185 4.188676 46 H 6.000138 4.197924 2.769657 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169735 1.092029 48 H 5.787992 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774189 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155659 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236410 5.759129 10.320596 6.778018 27 C 4.886954 7.253014 6.586176 10.598133 7.418829 28 C 6.137007 8.538148 7.936204 11.945573 8.800208 29 C 6.574823 8.974278 8.560965 12.969354 9.574440 30 C 5.854366 8.178984 7.946970 12.751141 9.092720 31 C 4.506405 6.813606 6.585582 11.491123 7.752200 32 H 6.800954 8.037826 7.141585 9.013274 7.249214 33 H 5.688453 7.594467 7.199034 11.309644 8.077180 34 H 2.491261 4.247048 3.231133 7.128113 3.831409 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735065 2.724640 4.588615 2.160761 38 H 6.861921 5.068610 4.649495 2.673397 3.405637 39 H 6.185288 5.879521 4.636443 2.673570 3.405780 40 H 3.776133 4.027193 2.685655 4.597741 2.150615 41 H 4.925263 7.181247 6.338301 9.865980 6.985616 42 H 7.639988 10.041028 9.639103 13.994539 10.647896 43 H 6.488039 8.719376 8.630781 13.625206 9.850582 44 H 3.343502 5.070264 4.941656 9.816784 6.063066 45 H 2.571178 3.923020 3.505246 8.052784 4.428898 46 H 2.756833 4.791363 4.174465 8.554559 5.069103 47 H 2.695186 4.494771 4.396069 9.427295 5.581524 48 H 3.437663 5.711760 5.399378 10.229861 6.521322 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038549 9.087101 9.049362 7.956398 6.741335 27 C 8.739951 9.658230 9.424155 8.217687 7.125133 28 C 10.121849 11.044149 10.792493 9.567727 8.495595 29 C 10.855156 11.876520 11.753641 10.587224 9.434980 30 C 10.305352 11.424056 11.462442 10.392179 9.154360 31 C 8.942295 10.082110 10.176081 9.154719 7.887646 32 H 8.048617 8.503664 8.213247 7.426097 6.909701 33 H 9.089027 10.063257 10.127664 9.232937 8.166671 34 H 5.156347 6.042673 5.873911 4.757736 3.575200 35 H 6.798046 8.069634 8.394674 7.545851 6.169770 36 H 2.924918 4.245388 5.261084 5.279705 4.283405 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328018 9.131642 8.763878 7.502321 6.511003 42 H 11.934484 12.946267 12.797303 11.611533 10.479491 43 H 11.012990 12.183742 12.307869 11.286777 10.016954 44 H 7.009448 8.170177 8.489729 7.732915 6.498140 45 H 5.364058 6.455482 6.741261 6.028869 4.846333 46 H 6.425917 7.411613 7.280970 6.125824 4.894388 47 H 6.780948 7.934592 8.076277 7.110984 5.798713 48 H 7.825984 8.926874 8.916410 7.805819 6.523940 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535162 5.465452 6.248032 7.018907 7.073678 33 H 3.043399 3.535427 3.903464 3.882116 3.429780 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065674 36 H 7.287451 8.326988 9.605659 10.008381 9.166602 37 H 8.326550 9.166712 10.530608 11.147783 10.474271 38 H 10.060945 10.677074 12.063201 12.864149 12.365067 39 H 8.193271 8.272386 9.574377 10.688336 10.633540 40 H 5.932005 6.200014 7.550982 8.542351 8.354824 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347708 3.694709 4.801068 5.517390 5.290656 47 H 4.007776 4.731273 5.657180 5.990693 5.435996 48 H 2.667941 3.178247 3.939110 4.281682 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972795 4.165044 0.000000 34 H 4.434555 4.961653 4.921652 0.000000 35 H 2.796337 7.125307 4.721919 3.516440 0.000000 36 H 7.805349 8.858869 8.519249 5.287659 5.201736 37 H 9.092712 8.513575 9.254374 5.685309 6.805142 38 H 11.009548 9.271946 10.903634 7.066653 8.938739 39 H 9.468671 7.461641 9.518544 5.038129 8.088732 40 H 7.144352 6.516180 7.579564 2.784525 5.628420 41 H 3.371822 5.125755 4.123373 3.185478 4.516189 42 H 3.388289 7.777645 4.644120 6.937030 6.028225 43 H 2.134511 7.867189 3.944006 6.556891 4.533773 44 H 2.798983 5.164917 2.695694 3.630438 2.580867 45 H 4.098877 4.603509 3.799223 2.525202 3.094374 46 H 4.288896 7.318325 6.175758 2.625897 3.062902 47 H 4.442380 8.544991 6.759649 3.896209 2.514975 48 H 3.112246 7.776650 5.646733 3.726862 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305003 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294102 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479334 0.000000 41 H 8.258022 8.867477 10.173477 7.452281 5.538347 42 H 11.070588 12.230871 13.938224 11.673674 9.567548 43 H 9.655074 11.096167 13.091508 11.582423 9.261761 44 H 5.956424 7.008734 8.972730 8.261402 6.070494 45 H 4.828887 5.473638 7.276903 6.600778 4.537936 46 H 5.804505 6.861506 8.438880 6.353990 4.009671 47 H 5.388469 6.969279 8.867976 7.527761 5.133125 48 H 6.710672 8.105678 9.918617 8.071426 5.681081 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965337 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523194 6.480487 6.127448 4.755514 4.377115 47 H 4.896286 6.911276 6.020663 4.916139 4.848291 48 H 3.518211 5.184321 4.622893 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996906179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2037 59. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 -0.000002997 -0.000001312 2 9 -0.000001027 -0.000001333 -0.000000284 3 9 0.000001101 0.000003008 0.000000934 4 8 0.000000425 0.000000885 0.000000261 5 7 -0.000002137 0.000000890 0.000000976 6 7 -0.000002050 0.000001290 0.000001089 7 7 -0.000003022 0.000002223 0.000001776 8 7 0.000000570 -0.000000957 -0.000000607 9 7 0.000001262 0.000001203 0.000000133 10 6 -0.000002712 0.000002399 0.000001858 11 6 -0.000002524 0.000001130 0.000001183 12 6 -0.000001430 -0.000000301 0.000000346 13 6 -0.000000054 0.000000084 0.000000000 14 6 0.000000550 -0.000001135 -0.000000609 15 6 0.000001910 -0.000000878 -0.000000913 16 6 0.000000340 -0.000001587 -0.000000793 17 6 0.000000103 -0.000002707 -0.000001149 18 6 0.000000468 -0.000001543 -0.000000837 19 6 0.000001129 0.000000773 -0.000000027 20 6 0.000000628 -0.000000976 -0.000000540 21 6 0.000000191 -0.000001506 -0.000000657 22 6 0.000000397 -0.000000972 -0.000000513 23 6 0.000000905 0.000000177 -0.000000192 24 6 0.000001368 0.000000713 -0.000000100 25 6 0.000001257 0.000000117 -0.000000295 26 6 0.000000049 0.000000455 0.000000178 27 6 0.000000490 0.000001561 0.000000511 28 6 0.000000575 0.000001908 0.000000675 29 6 0.000000101 0.000001258 0.000000473 30 6 -0.000000441 0.000000140 0.000000169 31 6 -0.000000392 -0.000000283 0.000000063 32 1 -0.000002876 0.000003008 0.000002102 33 1 -0.000002614 0.000000838 0.000001137 34 1 0.000000552 0.000000575 0.000000081 35 1 0.000000130 -0.000001808 -0.000000785 36 1 0.000000021 -0.000003418 -0.000001411 37 1 -0.000000321 -0.000002346 -0.000000906 38 1 0.000000012 -0.000001369 -0.000000589 39 1 0.000001854 0.000001573 0.000000129 40 1 0.000001541 0.000000570 -0.000000218 41 1 0.000000898 0.000002112 0.000000622 42 1 0.000000166 0.000001588 0.000000616 43 1 -0.000000813 -0.000000431 0.000000047 44 1 -0.000001877 -0.000000931 0.000000163 45 1 -0.000001530 -0.000000557 0.000000194 46 1 0.000002316 -0.000000184 -0.000000765 47 1 0.000002357 -0.000001649 -0.000001381 48 1 0.000002019 -0.000000613 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000030 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 85 DE= -1.91D-11 DEPred=-1.21D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00237 0.00295 0.00354 0.00695 Eigenvalues --- 0.00765 0.01004 0.01295 0.01421 0.01641 Eigenvalues --- 0.01735 0.01820 0.01920 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02189 0.02197 0.02203 Eigenvalues --- 0.02208 0.02212 0.02226 0.02234 0.02244 Eigenvalues --- 0.02267 0.02269 0.02285 0.02302 0.02396 Eigenvalues --- 0.02489 0.02708 0.02835 0.03585 0.04414 Eigenvalues --- 0.04776 0.04940 0.05143 0.05407 0.05559 Eigenvalues --- 0.05661 0.05954 0.05991 0.06733 0.07063 Eigenvalues --- 0.07906 0.08487 0.08773 0.09480 0.12829 Eigenvalues --- 0.14519 0.15636 0.15891 0.15965 0.15990 Eigenvalues --- 0.15995 0.16001 0.16004 0.16005 0.16014 Eigenvalues --- 0.16017 0.16026 0.16230 0.17557 0.17849 Eigenvalues --- 0.19022 0.19723 0.21813 0.21946 0.22132 Eigenvalues --- 0.22776 0.22940 0.23298 0.23639 0.24045 Eigenvalues --- 0.24632 0.24790 0.24909 0.24927 0.25105 Eigenvalues --- 0.25233 0.25524 0.25934 0.26234 0.27579 Eigenvalues --- 0.28096 0.29400 0.30157 0.30530 0.31063 Eigenvalues --- 0.33259 0.33933 0.34389 0.34497 0.34598 Eigenvalues --- 0.34644 0.34744 0.34922 0.35383 0.35490 Eigenvalues --- 0.35496 0.35531 0.35544 0.35584 0.35637 Eigenvalues --- 0.35821 0.36000 0.36192 0.36325 0.37537 Eigenvalues --- 0.39306 0.39382 0.40005 0.42507 0.42646 Eigenvalues --- 0.43132 0.43898 0.45827 0.46087 0.46317 Eigenvalues --- 0.46703 0.47004 0.47173 0.47431 0.47684 Eigenvalues --- 0.48044 0.49364 0.50286 0.50607 0.52654 Eigenvalues --- 0.53344 0.53637 0.54219 0.56258 0.60086 Eigenvalues --- 0.65027 0.68708 1.30059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.49939376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45961653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.324978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.946503 6.664018 2 9 0 -2.012780 10.802635 2.890069 3 9 0 2.348984 9.531853 -0.058557 4 8 0 1.107083 8.410638 4.440556 5 7 0 1.134659 11.169480 5.058018 6 7 0 2.181912 10.899865 5.862975 7 7 0 2.704173 12.552640 4.414228 8 7 0 -0.482829 7.355915 6.490466 9 7 0 3.712401 4.226353 12.040531 10 6 0 3.095872 11.753439 5.441915 11 6 0 1.464730 12.150891 4.199217 12 6 0 -0.086660 10.392499 5.137519 13 6 0 -0.045094 9.172602 4.181973 14 6 0 -1.330095 8.307376 4.365557 15 6 0 -1.303030 7.078776 3.446442 16 6 0 -1.462952 7.860287 5.798196 17 6 0 -2.194783 7.255437 8.035230 18 6 0 -0.875933 7.013135 7.769419 19 6 0 2.938015 4.699512 11.321378 20 6 0 0.107560 6.424892 8.696866 21 6 0 -0.142899 6.373001 10.074336 22 6 0 0.779658 5.805101 10.938675 23 6 0 1.975809 5.286784 10.428242 24 6 0 2.242427 5.340833 9.055913 25 6 0 1.310261 5.907818 8.199582 26 6 0 0.060306 9.664762 2.743498 27 6 0 1.174490 9.354236 1.964877 28 6 0 1.264604 9.844104 0.671037 29 6 0 0.284936 10.642507 0.103251 30 6 0 -0.831514 10.958381 0.871060 31 6 0 -0.921437 10.467669 2.162817 32 1 0 4.075748 11.805733 5.894754 33 1 0 0.778465 12.534914 3.456759 34 1 0 0.975853 7.977030 5.303245 35 1 0 -2.195565 8.927417 4.118247 36 1 0 -2.751338 7.050682 8.937691 37 1 0 -1.056956 6.793863 10.479182 38 1 0 0.584541 5.768048 12.004343 39 1 0 3.171479 4.937967 8.668717 40 1 0 1.505919 5.947233 7.134311 41 1 0 1.965220 8.737796 2.372434 42 1 0 0.398072 11.004592 -0.911448 43 1 0 -1.631133 11.579058 0.484341 44 1 0 -0.934599 11.038094 4.903030 45 1 0 -0.171750 10.052250 6.171084 46 1 0 -0.414831 6.478780 3.655068 47 1 0 -2.190656 6.464210 3.610626 48 1 0 -1.282576 7.385421 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827353 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455147 3.839394 5.507790 2.827230 0.000000 6 N 5.986268 5.142282 6.079795 3.061827 1.348105 7 N 7.641747 5.256921 5.408985 4.439321 2.188829 8 N 2.555538 5.213778 7.459461 2.800427 4.383087 9 N 9.343930 12.639467 13.281384 9.058451 10.178765 10 C 7.259320 5.789152 5.979003 4.016506 2.082005 11 C 6.584680 3.952815 5.076407 3.765057 1.345234 12 C 4.072732 2.988174 5.802782 2.416310 1.449703 13 C 4.022283 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440518 3.840072 15 C 3.723125 3.831505 5.624927 2.927587 5.027262 16 C 1.734242 4.173359 7.185161 2.958235 4.271558 17 C 1.717015 6.252073 9.557053 5.015824 5.938746 18 C 2.539577 6.281783 8.832963 4.119065 5.354380 19 C 8.188857 11.525860 12.377455 8.029350 9.183804 20 C 3.984578 7.574917 9.556914 4.801917 6.066899 21 C 4.696790 8.644756 10.902447 6.119959 7.057040 22 C 6.071795 9.876898 11.717106 7.008678 7.967729 23 C 6.755482 10.156649 11.319577 6.809224 8.009554 24 C 6.293523 9.271230 10.032425 5.658111 7.154261 25 C 4.977550 7.949388 9.077964 4.520582 6.130689 26 C 5.240613 2.369373 3.620390 2.355542 2.962332 27 C 6.417436 3.621123 2.346331 2.650266 3.586672 28 C 7.575645 4.072362 1.343759 4.035953 4.584660 29 C 7.801410 3.615453 2.349474 4.946654 5.054646 30 C 6.868299 2.344365 3.607594 4.794837 4.630444 31 C 5.548475 1.353561 4.062746 3.678909 3.619703 32 H 8.064188 6.863272 6.602587 4.738600 3.123292 33 H 6.733462 3.333614 4.882864 4.252705 2.134318 34 H 4.167514 4.768584 5.749076 0.974407 3.205790 35 H 2.834129 2.249061 6.201932 3.358337 4.123155 36 H 2.452944 7.155162 10.634941 6.079565 6.864206 37 H 4.417865 8.635884 11.407934 6.615288 7.303302 38 H 6.771311 10.731409 12.759038 8.029147 8.816435 39 H 7.120635 9.729524 9.896746 5.847949 7.484486 40 H 4.918394 7.346412 8.080694 3.672023 5.632113 41 H 6.582735 4.511761 2.586023 2.262866 3.716891 42 H 8.833869 4.506055 2.588907 5.989595 6.016999 43 H 7.290958 2.556563 4.508561 5.760934 5.360585 44 H 4.095598 2.295632 6.137428 3.359446 2.079209 45 H 3.531135 3.836343 6.740426 2.706480 2.047883 46 H 4.207349 4.672728 5.545352 2.581722 5.135353 47 H 3.480963 4.401452 6.594063 3.918220 5.940726 48 H 4.619054 3.528799 4.881741 3.306429 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440007 0.000000 9 N 9.221732 11.335963 7.628717 0.000000 10 C 1.319547 1.359518 5.765828 10.028902 0.000000 11 C 2.201706 1.320548 5.659912 11.372622 2.088753 12 C 2.435184 3.602513 3.347874 10.005288 3.474669 13 C 3.281579 4.363149 2.970034 10.017040 4.256037 14 C 4.614916 5.856616 2.477574 10.049215 5.711662 15 C 5.708343 6.852552 3.164746 10.351291 6.721959 16 C 4.746395 6.426389 1.301641 8.885746 6.005535 17 C 6.095572 8.072903 2.308068 7.753232 7.412715 18 C 5.300152 7.400039 1.381214 6.860128 6.607799 19 C 8.295193 10.461119 6.488171 1.157900 9.184274 20 C 5.688519 7.914081 2.466488 5.385958 6.922292 21 C 6.605513 8.850456 3.731728 4.830875 7.803722 22 C 7.327050 9.581307 4.877034 3.508207 8.423892 23 C 7.238150 9.459997 5.082547 2.596101 8.242308 24 C 6.411033 8.588865 4.250776 3.508679 7.410187 25 C 5.580326 7.773387 2.869362 4.832234 6.705552 26 C 3.969613 4.256901 4.434584 11.373166 4.567131 27 C 4.312660 4.309180 5.217370 11.586845 4.640870 28 C 5.377017 4.839422 6.565848 12.915736 5.455308 29 C 6.069528 5.299607 7.224103 13.979027 6.134889 30 C 5.831241 5.253264 6.684090 13.810302 6.078585 31 C 4.848581 4.749842 5.348264 12.569634 5.342701 32 H 2.099577 2.151986 6.398154 9.764712 1.080719 33 H 3.230004 2.150677 6.133210 12.301272 3.149908 34 H 3.211049 4.971282 1.980664 8.182132 4.333010 35 H 5.108515 6.102235 3.321220 10.943794 6.143111 36 H 6.971875 8.971948 3.350852 7.706125 8.278058 37 H 6.975592 9.170238 4.068831 5.637081 8.198625 38 H 8.161099 10.398719 5.836390 3.487354 9.230230 39 H 6.663006 8.735118 4.893385 3.488283 7.541129 40 H 5.157696 7.243346 2.520723 5.648095 6.253334 41 H 4.111614 4.389533 4.986053 10.811006 4.449066 42 H 7.006130 6.006445 8.299227 14.989432 6.942919 43 H 6.627995 5.931842 7.431492 14.702420 6.852191 44 H 3.263930 3.971578 4.035156 10.905885 4.128779 45 H 2.520537 4.196359 2.732946 9.136636 3.755408 46 H 5.582465 6.869955 2.968749 9.613712 6.583304 47 H 6.623251 7.853286 3.464865 10.531732 7.699152 48 H 6.029773 6.830696 4.169716 11.309407 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547508 1.559983 0.000000 15 C 5.826966 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216128 4.762570 4.810849 3.914174 4.677970 18 C 6.679940 4.355452 4.268883 3.669823 4.344520 19 C 10.412435 8.933022 8.937482 8.922829 9.255376 20 C 7.406607 5.333721 5.287483 4.936682 5.475791 21 C 8.395565 6.366451 6.524360 6.143403 6.765575 22 C 9.282170 7.446351 7.594294 7.342909 7.879936 23 C 9.283207 7.636351 7.628861 7.537183 7.918810 24 C 8.400548 6.804248 6.608366 6.600207 6.859802 25 C 7.416384 5.607137 5.351354 5.237280 5.549124 26 C 3.205053 2.506499 1.523988 2.531164 3.006683 27 C 3.591350 3.568493 2.536906 3.623828 3.675713 28 C 4.220116 4.698522 3.806954 4.769012 4.684299 29 C 4.521513 5.054151 4.348047 5.121369 5.137971 30 C 4.215620 4.367803 3.843124 4.414512 4.680412 31 C 3.560050 3.090526 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181538 6.618163 7.567669 33 H 1.081516 2.857155 3.536853 4.810823 5.839707 34 H 4.344997 2.644029 1.931056 2.511132 3.073742 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138827 5.719227 5.868829 4.950113 5.679102 37 H 8.631027 6.513450 6.807137 6.304105 7.042810 38 H 10.121038 8.305982 8.554350 8.274362 8.861073 39 H 8.655385 7.268889 6.957682 7.080555 7.202531 40 H 6.863079 5.126781 4.639499 4.612944 4.771894 41 H 3.903440 3.820202 2.739498 3.875165 3.819332 42 H 5.345153 6.099150 5.430978 6.173194 6.107126 43 H 4.869463 5.044342 4.688180 5.085112 5.397614 44 H 2.736869 1.091228 2.188882 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765190 4.188677 46 H 6.000142 4.197923 2.769659 2.164779 1.091978 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722257 1.400410 26 C 3.861040 6.236401 5.759128 10.320608 6.778022 27 C 4.886954 7.253009 6.586175 10.598141 7.418832 28 C 6.137007 8.538143 7.936203 11.945581 8.800210 29 C 6.574821 8.974271 8.560964 12.969364 9.574443 30 C 5.854363 8.178974 7.946968 12.751154 9.092723 31 C 4.506402 6.813595 6.585580 11.491137 7.752204 32 H 6.800961 8.037810 7.141605 9.013383 7.249262 33 H 5.688446 7.594437 7.199036 11.309704 8.077203 34 H 2.491260 4.247043 3.231134 7.128122 3.831414 35 H 2.120782 4.258905 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735070 2.724640 4.588616 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181244 6.338301 9.865985 6.985619 42 H 7.639987 10.041021 9.639102 13.994548 10.647899 43 H 6.488035 8.719365 8.630779 13.625221 9.850586 44 H 3.343492 5.070230 4.941652 9.816819 6.063078 45 H 2.571176 3.922991 3.505249 8.052824 4.428918 46 H 2.756831 4.791372 4.174451 8.554512 5.069076 47 H 2.695189 4.494794 4.396064 9.427254 5.581503 48 H 3.437663 5.711771 5.399370 10.229826 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038543 9.087099 9.049372 7.956419 6.741355 27 C 8.739943 9.658225 9.424162 8.217706 7.125151 28 C 10.121841 11.044144 10.792499 9.567745 8.495612 29 C 10.855149 11.876517 11.753649 10.587242 9.434996 30 C 10.305347 11.424055 11.462452 10.392198 9.154377 31 C 8.942290 10.082110 10.176092 9.154740 7.887664 32 H 8.048631 8.503701 8.213340 7.426233 6.909816 33 H 9.089027 10.063272 10.127714 9.233012 8.166736 34 H 5.156339 6.042668 5.873920 4.757758 3.575225 35 H 6.798049 8.069637 8.394677 7.545853 6.169772 36 H 2.924921 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763883 7.502339 6.511022 42 H 11.934477 12.946263 12.797311 11.611550 10.479507 43 H 11.012987 12.183743 12.307880 11.286796 10.016971 44 H 7.009442 8.170183 8.489759 7.732963 6.498183 45 H 5.364054 6.455492 6.741296 6.028926 4.846388 46 H 6.425896 7.411584 7.280928 6.125772 4.894339 47 H 6.780942 7.934575 8.076240 7.110932 5.798665 48 H 7.825972 8.926854 8.916378 7.805779 6.523905 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535155 5.465443 6.248019 7.018893 7.073664 33 H 3.043397 3.535429 3.903465 3.882112 3.429771 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287440 8.326982 9.605653 10.008372 9.166590 37 H 8.326533 9.166693 10.530590 11.147767 10.474257 38 H 10.060937 10.677063 12.063190 12.864141 12.365062 39 H 8.193302 8.272416 9.574405 10.688363 10.633569 40 H 5.932037 6.200046 7.551010 8.542378 8.354850 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989534 4.916490 4.968062 4.034076 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347716 3.694718 4.801078 5.517400 5.290666 47 H 4.007777 4.731274 5.657180 5.990693 5.435997 48 H 2.667942 3.178244 3.939109 4.281685 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961673 4.921664 0.000000 35 H 2.796334 7.125310 4.721913 3.516440 0.000000 36 H 7.805335 8.858842 8.519209 5.287653 5.201736 37 H 9.092698 8.513547 9.254343 5.685290 6.805144 38 H 11.009543 9.271960 10.903636 7.066643 8.938742 39 H 9.468701 7.461822 9.518646 5.038162 8.088735 40 H 7.144380 6.516330 7.579652 2.784574 5.628421 41 H 3.371822 5.125749 4.123378 3.185477 4.516187 42 H 3.388289 7.777629 4.644117 6.937029 6.028221 43 H 2.134511 7.867174 3.943995 6.556891 4.533769 44 H 2.798986 5.164916 2.695693 3.630442 2.580868 45 H 4.098878 4.603510 3.799222 2.525208 3.094384 46 H 4.288904 7.318328 6.175763 2.625880 3.062902 47 H 4.442382 8.544994 6.759645 3.896199 2.514973 48 H 3.112253 7.776644 5.646731 3.726846 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867457 10.173463 7.452311 5.538382 42 H 11.070579 12.230855 13.938215 11.673700 9.567573 43 H 9.655060 11.096154 13.091505 11.582451 9.261785 44 H 5.956382 7.008705 8.972726 8.261465 6.070553 45 H 4.828850 5.473608 7.276900 6.600851 4.538011 46 H 5.804519 6.861497 8.438856 6.353928 4.009609 47 H 5.388500 6.969291 8.867968 7.527695 5.133059 48 H 6.710688 8.105676 9.918602 8.071377 5.681036 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523201 6.480498 6.127458 4.755514 4.377112 47 H 4.896286 6.911276 6.020664 4.916137 4.848294 48 H 3.518205 5.184324 4.622901 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993146919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000027 0.000018 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 424. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2348 1315. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000279 -0.000003116 -0.000001222 2 9 -0.000000943 -0.000001309 -0.000000259 3 9 0.000001065 0.000002983 0.000000983 4 8 0.000000526 0.000000871 0.000000201 5 7 -0.000001756 0.000000428 0.000001088 6 7 -0.000002435 0.000001805 0.000001193 7 7 -0.000002613 0.000002295 0.000001763 8 7 0.000000683 -0.000000836 -0.000000275 9 7 0.000001358 0.000001230 0.000000225 10 6 -0.000002667 0.000002065 0.000001666 11 6 -0.000002898 0.000001241 0.000001449 12 6 -0.000001264 -0.000000047 0.000000280 13 6 -0.000000179 -0.000000240 0.000000143 14 6 0.000000565 -0.000000986 -0.000000781 15 6 0.000001830 -0.000000893 -0.000000930 16 6 0.000000813 -0.000001691 -0.000000635 17 6 0.000000243 -0.000002810 -0.000001187 18 6 0.000000503 -0.000001477 -0.000001134 19 6 0.000000927 0.000000813 -0.000000214 20 6 0.000000503 -0.000000951 -0.000000605 21 6 0.000000099 -0.000001527 -0.000000688 22 6 0.000000278 -0.000000984 -0.000000450 23 6 0.000001139 0.000000094 -0.000000171 24 6 0.000001468 0.000000761 -0.000000079 25 6 0.000001235 0.000000189 -0.000000307 26 6 -0.000000072 0.000000428 0.000000214 27 6 0.000000645 0.000001483 0.000000421 28 6 0.000000582 0.000001985 0.000000504 29 6 0.000000076 0.000001247 0.000000592 30 6 -0.000000366 0.000000137 0.000000173 31 6 -0.000000645 -0.000000150 -0.000000133 32 1 -0.000002863 0.000002998 0.000002082 33 1 -0.000002711 0.000000937 0.000001031 34 1 0.000000424 0.000000556 0.000000121 35 1 0.000000135 -0.000001731 -0.000000784 36 1 -0.000000031 -0.000003392 -0.000001455 37 1 -0.000000320 -0.000002449 -0.000000900 38 1 -0.000000048 -0.000001408 -0.000000563 39 1 0.000001877 0.000001653 0.000000116 40 1 0.000001598 0.000000601 -0.000000180 41 1 0.000000904 0.000002057 0.000000635 42 1 0.000000165 0.000001591 0.000000632 43 1 -0.000000766 -0.000000435 0.000000076 44 1 -0.000001956 -0.000000937 0.000000166 45 1 -0.000001571 -0.000000650 0.000000157 46 1 0.000002378 -0.000000204 -0.000000723 47 1 0.000002366 -0.000001638 -0.000001369 48 1 0.000001998 -0.000000585 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 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 0.000000645 RMS 0.000000122 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 86 DE= 2.41D-11 DEPred=-1.32D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00217 0.00299 0.00347 0.00696 Eigenvalues --- 0.00832 0.00998 0.01285 0.01618 0.01648 Eigenvalues --- 0.01780 0.01861 0.01934 0.02093 0.02102 Eigenvalues --- 0.02150 0.02160 0.02194 0.02196 0.02206 Eigenvalues --- 0.02207 0.02214 0.02230 0.02234 0.02245 Eigenvalues --- 0.02267 0.02269 0.02292 0.02383 0.02398 Eigenvalues --- 0.02490 0.02706 0.02902 0.03618 0.04421 Eigenvalues --- 0.04830 0.04900 0.05232 0.05418 0.05580 Eigenvalues --- 0.05665 0.06010 0.06168 0.06715 0.07156 Eigenvalues --- 0.07988 0.08483 0.08818 0.09549 0.12884 Eigenvalues --- 0.14835 0.15644 0.15923 0.15970 0.15991 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16016 Eigenvalues --- 0.16035 0.16063 0.16262 0.17423 0.17842 Eigenvalues --- 0.18964 0.20285 0.21946 0.22003 0.22163 Eigenvalues --- 0.22681 0.22960 0.23360 0.23719 0.24094 Eigenvalues --- 0.24673 0.24799 0.24885 0.24969 0.25099 Eigenvalues --- 0.25234 0.25715 0.25938 0.26282 0.27647 Eigenvalues --- 0.28352 0.29412 0.30220 0.30671 0.31610 Eigenvalues --- 0.33303 0.34020 0.34403 0.34535 0.34636 Eigenvalues --- 0.34700 0.34758 0.34993 0.35397 0.35493 Eigenvalues --- 0.35513 0.35544 0.35550 0.35598 0.35643 Eigenvalues --- 0.35862 0.36004 0.36332 0.36356 0.38037 Eigenvalues --- 0.39413 0.39475 0.40191 0.42531 0.42682 Eigenvalues --- 0.43148 0.43998 0.45828 0.46145 0.46619 Eigenvalues --- 0.46910 0.47027 0.47215 0.47637 0.47733 Eigenvalues --- 0.48083 0.49647 0.50551 0.51418 0.52408 Eigenvalues --- 0.53293 0.53652 0.54233 0.56210 0.60096 Eigenvalues --- 0.65158 0.69005 1.30267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.76666864D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16929 0.83071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 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3.14068 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 0.00000 0.00000 0.00416 D101 -3.11077 -0.00000 0.00000 -0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 -0.00000 0.00000 0.02590 D103 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.321525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.946461 6.664006 2 9 0 -2.012776 10.802651 2.890077 3 9 0 2.348970 9.531841 -0.058564 4 8 0 1.107074 8.410625 4.440549 5 7 0 1.134675 11.169462 5.058023 6 7 0 2.181923 10.899835 5.862983 7 7 0 2.704208 12.552602 4.414235 8 7 0 -0.482832 7.355926 6.490468 9 7 0 3.712419 4.226408 12.040541 10 6 0 3.095896 11.753398 5.441923 11 6 0 1.464761 12.150869 4.199222 12 6 0 -0.086652 10.392495 5.137520 13 6 0 -0.045099 9.172599 4.181971 14 6 0 -1.330105 8.307383 4.365558 15 6 0 -1.303057 7.078789 3.446434 16 6 0 -1.462960 7.860284 5.798195 17 6 0 -2.194796 7.255399 8.035217 18 6 0 -0.875940 7.013126 7.769415 19 6 0 2.938030 4.699556 11.321385 20 6 0 0.107558 6.424896 8.696864 21 6 0 -0.142919 6.372972 10.074330 22 6 0 0.779643 5.805084 10.938672 23 6 0 1.975818 5.286814 10.428247 24 6 0 2.242455 5.340896 9.055922 25 6 0 1.310283 5.907868 8.199588 26 6 0 0.060301 9.664762 2.743497 27 6 0 1.174481 9.354230 1.964872 28 6 0 1.264594 9.844100 0.671033 29 6 0 0.284932 10.642512 0.103252 30 6 0 -0.831514 10.958392 0.871065 31 6 0 -0.921438 10.467678 2.162821 32 1 0 4.075770 11.805680 5.894764 33 1 0 0.778502 12.534900 3.456762 34 1 0 0.975846 7.977024 5.303241 35 1 0 -2.195571 8.927433 4.118257 36 1 0 -2.751355 7.050625 8.937672 37 1 0 -1.056995 6.793796 10.479171 38 1 0 0.584512 5.768006 12.004336 39 1 0 3.171524 4.938067 8.668732 40 1 0 1.505956 5.947308 7.134321 41 1 0 1.965206 8.737783 2.372426 42 1 0 0.398067 11.004598 -0.911447 43 1 0 -1.631129 11.579077 0.484350 44 1 0 -0.934584 11.038099 4.903033 45 1 0 -0.171747 10.052244 6.171084 46 1 0 -0.414860 6.478786 3.655049 47 1 0 -2.190686 6.464228 3.610623 48 1 0 -1.282610 7.385440 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827374 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661100 4.226016 4.800151 0.000000 5 N 5.455182 3.839400 5.507792 2.827228 0.000000 6 N 5.986295 5.142287 6.079806 3.061827 1.348105 7 N 7.641782 5.256931 5.408986 4.439313 2.188829 8 N 2.555538 5.213775 7.459459 2.800421 4.383068 9 N 9.343930 12.639455 13.281377 9.058442 10.178720 10 C 7.259350 5.789159 5.979011 4.016502 2.082005 11 C 6.584718 3.952824 5.076404 3.765050 1.345234 12 C 4.072766 2.988174 5.802782 2.416311 1.449702 13 C 4.022297 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723103 3.831499 5.624925 2.927590 5.027262 16 C 1.734242 4.173364 7.185161 2.958234 4.271559 17 C 1.717015 6.252087 9.557055 5.015828 5.938767 18 C 2.539577 6.281786 8.832963 4.119065 5.354377 19 C 8.188857 11.525849 12.377449 8.029343 9.183762 20 C 3.984578 7.574915 9.556912 4.801913 6.066881 21 C 4.696789 8.644762 10.902454 6.119967 7.057046 22 C 6.071795 9.876900 11.717112 7.008684 7.967724 23 C 6.755483 10.156640 11.319572 6.809217 8.009518 24 C 6.293525 9.271213 10.032409 5.658091 7.154198 25 C 4.977552 7.949373 9.077948 4.520560 6.130632 26 C 5.240624 2.369373 3.620390 2.355542 2.962335 27 C 6.417442 3.621123 2.346331 2.650266 3.586674 28 C 7.575651 4.072362 1.343759 4.035953 4.584664 29 C 7.801420 3.615453 2.349474 4.946654 5.054651 30 C 6.868312 2.344365 3.607594 4.794837 4.630450 31 C 5.548490 1.353561 4.062746 3.678909 3.619709 32 H 8.064215 6.863280 6.602599 4.738597 3.123292 33 H 6.733503 3.333625 4.882853 4.252698 2.134318 34 H 4.167520 4.768584 5.749077 0.974407 3.205780 35 H 2.834132 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155179 10.634943 6.079571 6.864235 37 H 4.417863 8.635900 11.407951 6.615307 7.303336 38 H 6.771310 10.731415 12.759050 8.029159 8.816444 39 H 7.120637 9.729500 9.896720 5.847918 7.484401 40 H 4.918397 7.346389 8.080666 3.671981 5.632030 41 H 6.582738 4.511761 2.586023 2.262865 3.716891 42 H 8.833878 4.506055 2.588907 5.989595 6.017004 43 H 7.290973 2.556563 4.508561 5.760934 5.360592 44 H 4.095643 2.295632 6.137425 3.359446 2.079209 45 H 3.531170 3.836340 6.740427 2.706483 2.047883 46 H 4.207329 4.672721 5.545343 2.581724 5.135352 47 H 3.480926 4.401449 6.594062 3.918221 5.940726 48 H 4.619033 3.528789 4.881744 3.306436 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478164 6.439985 0.000000 9 N 9.221674 11.335896 7.628718 0.000000 10 C 1.319547 1.359518 5.765804 10.028830 0.000000 11 C 2.201706 1.320549 5.659894 11.372570 2.088753 12 C 2.435184 3.602513 3.347861 10.005262 3.474669 13 C 3.281581 4.363147 2.970028 10.017029 4.256036 14 C 4.614914 5.856614 2.477576 10.049218 5.711660 15 C 5.708344 6.852550 3.164761 10.351317 6.721959 16 C 4.746392 6.426389 1.301641 8.885747 6.005532 17 C 6.095588 8.072925 2.308068 7.753232 7.412731 18 C 5.300143 7.400033 1.381214 6.860128 6.607789 19 C 8.295138 10.461058 6.488171 1.157900 9.184208 20 C 5.688493 7.914056 2.466488 5.385958 6.922263 21 C 6.605515 8.850459 3.731730 4.830875 7.803723 22 C 7.327038 9.581295 4.877035 3.508206 8.423877 23 C 7.238102 9.459945 5.082548 2.596100 8.242251 24 C 6.410954 8.588782 4.250775 3.508679 7.410096 25 C 5.580252 7.773314 2.869360 4.832234 6.705471 26 C 3.969619 4.256903 4.434581 11.373156 4.567136 27 C 4.312668 4.309180 5.217367 11.586837 4.640875 28 C 5.377027 4.839425 6.565845 12.915728 5.455316 29 C 6.069538 5.299615 7.224101 13.979018 6.134900 30 C 5.831250 5.253274 6.684088 13.810291 6.078596 31 C 4.848588 4.749850 5.348261 12.569624 5.342710 32 H 2.099577 2.151986 6.398127 9.764628 1.080719 33 H 3.230004 2.150677 6.133196 12.301226 3.149908 34 H 3.211037 4.971266 1.980659 8.182125 4.332995 35 H 5.108512 6.102236 3.321219 10.943792 6.143109 36 H 6.971898 8.971978 3.350852 7.706126 8.278083 37 H 6.975624 9.170274 4.068834 5.637080 8.198659 38 H 8.161104 10.398725 5.836391 3.487354 9.230234 39 H 6.662898 8.735002 4.893383 3.488284 7.541004 40 H 5.157592 7.243244 2.520720 5.648094 6.253223 41 H 4.111621 4.389528 4.986050 10.811000 4.449068 42 H 7.006141 6.006454 8.299224 14.989422 6.942931 43 H 6.628004 5.931855 7.431490 14.702408 6.852203 44 H 3.263929 3.971580 4.035149 10.905861 4.128779 45 H 2.520536 4.196359 2.732930 9.136610 3.755408 46 H 5.582467 6.869949 2.968770 9.613747 6.583301 47 H 6.623251 7.853284 3.464880 10.531762 7.699151 48 H 6.029779 6.830697 4.169729 11.309434 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956823 2.518864 1.506650 2.483361 17 C 7.216152 4.762593 4.810858 3.914174 4.677960 18 C 6.679937 4.355454 4.268884 3.669824 4.344525 19 C 10.412387 8.932997 8.937472 8.922832 9.255400 20 C 7.406588 5.333712 5.287479 4.936684 5.475804 21 C 8.395572 6.366461 6.524368 6.143406 6.765582 22 C 9.282163 7.446352 7.594297 7.342912 7.879948 23 C 9.283167 7.636331 7.628852 7.537185 7.918832 24 C 8.400481 6.804209 6.608347 6.600208 6.859831 25 C 7.416323 5.607099 5.351334 5.237281 5.549151 26 C 3.205053 2.506499 1.523988 2.531164 3.006681 27 C 3.591347 3.568493 2.536906 3.623828 3.675711 28 C 4.220115 4.698523 3.806954 4.769012 4.684296 29 C 4.521516 5.054151 4.348048 5.121369 5.137967 30 C 4.215627 4.367803 3.843125 4.414513 4.680406 31 C 3.560056 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181538 6.618160 7.567669 33 H 1.081516 2.857155 3.536850 4.810824 5.839704 34 H 4.344984 2.644025 1.931055 2.511134 3.073753 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138859 5.719256 5.868840 4.950112 5.679088 37 H 8.631062 6.513480 6.807155 6.304110 7.042809 38 H 10.121047 8.305993 8.554359 8.274366 8.861081 39 H 8.655292 7.268834 6.957654 7.080555 7.202566 40 H 6.862993 5.126724 4.639466 4.612944 4.771930 41 H 3.903433 3.820202 2.739498 3.875164 3.819333 42 H 5.345157 6.099150 5.430978 6.173194 6.107122 43 H 4.869472 5.044342 4.688180 5.085113 5.397608 44 H 2.736871 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188677 46 H 6.000136 4.197924 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236409 5.759129 10.320599 6.778019 27 C 4.886954 7.253013 6.586175 10.598133 7.418830 28 C 6.137007 8.538147 7.936203 11.945573 8.800208 29 C 6.574822 8.974277 8.560965 12.969355 9.574441 30 C 5.854366 8.178983 7.946970 12.751145 9.092721 31 C 4.506405 6.813605 6.585582 11.491128 7.752202 32 H 6.800956 8.037823 7.141591 9.013305 7.249228 33 H 5.688452 7.594464 7.199037 11.309663 8.077189 34 H 2.491260 4.247047 3.231133 7.128115 3.831410 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776132 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181246 6.338300 9.865979 6.985616 42 H 7.639988 10.041027 9.639103 13.994540 10.647897 43 H 6.488039 8.719375 8.630782 13.625211 9.850584 44 H 3.343501 5.070260 4.941659 9.816798 6.063073 45 H 2.571179 3.923017 3.505251 8.052799 4.428908 46 H 2.756832 4.791364 4.174461 8.554545 5.069095 47 H 2.695186 4.494775 4.396066 9.427282 5.581516 48 H 3.437663 5.711762 5.399375 10.229851 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038550 9.087103 9.049365 7.956401 6.741338 27 C 8.739951 9.658230 9.424156 8.217688 7.125134 28 C 10.121848 11.044149 10.792493 9.567728 8.495596 29 C 10.855157 11.876522 11.753643 10.587225 9.434981 30 C 10.305354 11.424059 11.462445 10.392181 9.154362 31 C 8.942297 10.082113 10.176085 9.154723 7.887649 32 H 8.048629 8.503682 8.213274 7.426129 6.909726 33 H 9.089036 10.063269 10.127680 9.232954 8.166684 34 H 5.156346 6.042673 5.873913 4.757739 3.575204 35 H 6.798048 8.069636 8.394675 7.545851 6.169769 36 H 2.924918 4.245388 5.261084 5.279705 4.283405 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328016 9.131640 8.763878 7.502322 6.511003 42 H 11.934484 12.946268 12.797305 11.611534 10.479492 43 H 11.012993 12.183746 12.307873 11.286780 10.016957 44 H 7.009455 8.170187 8.489741 7.732928 6.498151 45 H 5.364065 6.455493 6.741275 6.028885 4.846348 46 H 6.425910 7.411604 7.280958 6.125810 4.894375 47 H 6.780943 7.934584 8.076265 7.110970 5.798700 48 H 7.825980 8.926868 8.916401 7.805809 6.523931 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248030 7.018906 7.073676 33 H 3.043394 3.535420 3.903458 3.882110 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065674 36 H 7.287449 8.326987 9.605658 10.008380 9.166601 37 H 8.326550 9.166711 10.530608 11.147784 10.474273 38 H 10.060947 10.677074 12.063201 12.864151 12.365071 39 H 8.193275 8.272388 9.574379 10.688338 10.633543 40 H 5.932008 6.200016 7.550983 8.542352 8.354826 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347708 3.694710 4.801068 5.517390 5.290656 47 H 4.007776 4.731273 5.657180 5.990692 5.435995 48 H 2.667941 3.178247 3.939110 4.281681 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961657 4.921652 0.000000 35 H 2.796337 7.125308 4.721917 3.516440 0.000000 36 H 7.805347 8.858864 8.519244 5.287658 5.201736 37 H 9.092714 8.513580 9.254379 5.685307 6.805144 38 H 11.009552 9.271961 10.903646 7.066653 8.938741 39 H 9.468675 7.461680 9.518563 5.038134 8.088732 40 H 7.144354 6.516208 7.579577 2.784532 5.628419 41 H 3.371822 5.125753 4.123367 3.185478 4.516189 42 H 3.388289 7.777644 4.644115 6.937030 6.028225 43 H 2.134511 7.867188 3.944003 6.556891 4.533772 44 H 2.798984 5.164916 2.695695 3.630439 2.580867 45 H 4.098877 4.603509 3.799223 2.525205 3.094376 46 H 4.288896 7.318326 6.175755 2.625894 3.062902 47 H 4.442379 8.544992 6.759645 3.896207 2.514975 48 H 3.112245 7.776649 5.646728 3.726859 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305003 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294102 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258021 8.867474 10.173475 7.452282 5.538349 42 H 11.070587 12.230872 13.938225 11.673675 9.567549 43 H 9.655073 11.096170 13.091513 11.582426 9.261763 44 H 5.956418 7.008738 8.972739 8.261416 6.070505 45 H 4.828881 5.473641 7.276912 6.600796 4.537952 46 H 5.804508 6.861502 8.438872 6.353974 4.009656 47 H 5.388475 6.969277 8.867969 7.527744 5.133110 48 H 6.710675 8.105677 9.918612 8.071413 5.681070 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523195 6.480487 6.127447 4.755514 4.377116 47 H 4.896287 6.911275 6.020662 4.916138 4.848292 48 H 3.518211 5.184320 4.622892 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995426259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000014 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3500 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3024 2459. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000044 -0.000003013 -0.000001307 2 9 -0.000000996 -0.000001315 -0.000000268 3 9 0.000001099 0.000003008 0.000000944 4 8 0.000000421 0.000000882 0.000000267 5 7 -0.000001935 0.000000744 0.000000774 6 7 -0.000002153 0.000001526 0.000001369 7 7 -0.000003092 0.000002258 0.000001725 8 7 0.000000623 -0.000001004 -0.000000509 9 7 0.000001308 0.000001183 0.000000173 10 6 -0.000002617 0.000002167 0.000001744 11 6 -0.000002602 0.000001351 0.000001321 12 6 -0.000001503 -0.000000324 0.000000276 13 6 -0.000000051 -0.000000014 0.000000028 14 6 0.000000554 -0.000001124 -0.000000649 15 6 0.000001913 -0.000000895 -0.000000938 16 6 0.000000413 -0.000001517 -0.000000812 17 6 0.000000204 -0.000002699 -0.000001186 18 6 0.000000468 -0.000001573 -0.000000794 19 6 0.000001030 0.000000814 -0.000000105 20 6 0.000000596 -0.000000958 -0.000000605 21 6 0.000000185 -0.000001499 -0.000000691 22 6 0.000000404 -0.000000965 -0.000000494 23 6 0.000000968 0.000000153 -0.000000171 24 6 0.000001383 0.000000692 -0.000000079 25 6 0.000001214 0.000000140 -0.000000279 26 6 -0.000000018 0.000000419 0.000000159 27 6 0.000000511 0.000001562 0.000000493 28 6 0.000000579 0.000001919 0.000000670 29 6 0.000000104 0.000001256 0.000000494 30 6 -0.000000432 0.000000143 0.000000168 31 6 -0.000000435 -0.000000295 0.000000045 32 1 -0.000002865 0.000003010 0.000002104 33 1 -0.000002594 0.000000824 0.000001165 34 1 0.000000502 0.000000582 0.000000067 35 1 0.000000133 -0.000001783 -0.000000779 36 1 0.000000011 -0.000003390 -0.000001423 37 1 -0.000000312 -0.000002346 -0.000000900 38 1 0.000000004 -0.000001355 -0.000000589 39 1 0.000001846 0.000001569 0.000000119 40 1 0.000001550 0.000000557 -0.000000211 41 1 0.000000899 0.000002107 0.000000617 42 1 0.000000161 0.000001590 0.000000616 43 1 -0.000000805 -0.000000435 0.000000047 44 1 -0.000001891 -0.000000928 0.000000175 45 1 -0.000001517 -0.000000586 0.000000188 46 1 0.000002325 -0.000000185 -0.000000752 47 1 0.000002356 -0.000001649 -0.000001377 48 1 0.000002010 -0.000000605 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003390 RMS 0.000001285 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 0.000000040 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 87 DE= -4.91D-11 DEPred=-7.32D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00152 0.00301 0.00351 0.00682 Eigenvalues --- 0.00759 0.01011 0.01307 0.01423 0.01637 Eigenvalues --- 0.01735 0.01821 0.01920 0.02098 0.02105 Eigenvalues --- 0.02151 0.02160 0.02184 0.02197 0.02202 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02267 0.02269 0.02289 0.02307 0.02395 Eigenvalues --- 0.02489 0.02698 0.02846 0.03557 0.04359 Eigenvalues --- 0.04726 0.04916 0.05149 0.05341 0.05558 Eigenvalues --- 0.05660 0.05943 0.05989 0.06733 0.07068 Eigenvalues --- 0.07935 0.08529 0.08728 0.09400 0.12698 Eigenvalues --- 0.14629 0.15334 0.15788 0.15963 0.15981 Eigenvalues --- 0.15991 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16021 0.16034 0.16249 0.17649 0.17800 Eigenvalues --- 0.18885 0.19225 0.21794 0.21879 0.22036 Eigenvalues --- 0.22725 0.22949 0.23321 0.23633 0.23982 Eigenvalues --- 0.24613 0.24810 0.24823 0.24922 0.25130 Eigenvalues --- 0.25237 0.25546 0.25937 0.26157 0.27093 Eigenvalues --- 0.28474 0.29426 0.30105 0.30462 0.31029 Eigenvalues --- 0.33210 0.33910 0.34380 0.34455 0.34611 Eigenvalues --- 0.34640 0.34721 0.34904 0.35358 0.35484 Eigenvalues --- 0.35497 0.35537 0.35544 0.35573 0.35629 Eigenvalues --- 0.35825 0.36001 0.36160 0.36315 0.37537 Eigenvalues --- 0.39057 0.39322 0.39969 0.42501 0.42652 Eigenvalues --- 0.43163 0.43909 0.45616 0.45831 0.46124 Eigenvalues --- 0.46678 0.46998 0.47113 0.47453 0.47708 Eigenvalues --- 0.48041 0.49080 0.50193 0.50440 0.52661 Eigenvalues --- 0.53329 0.53664 0.54193 0.56221 0.60049 Eigenvalues --- 0.65042 0.68509 1.29785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.38324575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79756 0.20244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 0.00000 1.86896 A3 1.91398 0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 -0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 -0.00000 1.89990 A37 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 0.00000 2.13679 A41 2.15833 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 0.00000 2.07965 A54 2.08642 -0.00000 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0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 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=-5.813758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946472 6.664008 2 9 0 -2.012778 10.802647 2.890074 3 9 0 2.348972 9.531843 -0.058564 4 8 0 1.107075 8.410628 4.440550 5 7 0 1.134671 11.169465 5.058024 6 7 0 2.181917 10.899840 5.862987 7 7 0 2.704203 12.552607 4.414240 8 7 0 -0.482831 7.355924 6.490466 9 7 0 3.712416 4.226396 12.040537 10 6 0 3.095890 11.753402 5.441929 11 6 0 1.464757 12.150874 4.199225 12 6 0 -0.086655 10.392496 5.137519 13 6 0 -0.045099 9.172600 4.181970 14 6 0 -1.330103 8.307381 4.365557 15 6 0 -1.303051 7.078785 3.446436 16 6 0 -1.462958 7.860285 5.798194 17 6 0 -2.194792 7.255410 8.035220 18 6 0 -0.875937 7.013129 7.769415 19 6 0 2.938027 4.699547 11.321382 20 6 0 0.107560 6.424897 8.696864 21 6 0 -0.142913 6.372979 10.074331 22 6 0 0.779647 5.805089 10.938671 23 6 0 1.975817 5.286808 10.428245 24 6 0 2.242450 5.340884 9.055919 25 6 0 1.310279 5.907859 8.199586 26 6 0 0.060302 9.664762 2.743496 27 6 0 1.174482 9.354231 1.964872 28 6 0 1.264595 9.844100 0.671032 29 6 0 0.284932 10.642510 0.103250 30 6 0 -0.831515 10.958389 0.871062 31 6 0 -0.921438 10.467676 2.162819 32 1 0 4.075764 11.805686 5.894772 33 1 0 0.778499 12.534904 3.456765 34 1 0 0.975846 7.977025 5.303241 35 1 0 -2.195571 8.927429 4.118254 36 1 0 -2.751349 7.050642 8.937677 37 1 0 -1.056985 6.793812 10.479173 38 1 0 0.584520 5.768016 12.004337 39 1 0 3.171515 4.938047 8.668727 40 1 0 1.505949 5.947294 7.134318 41 1 0 1.965208 8.737785 2.372426 42 1 0 0.398067 11.004596 -0.911449 43 1 0 -1.631131 11.579072 0.484346 44 1 0 -0.934588 11.038099 4.903029 45 1 0 -0.171753 10.052245 6.171083 46 1 0 -0.414854 6.478784 3.655053 47 1 0 -2.190679 6.464223 3.610624 48 1 0 -1.282603 7.385434 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827370 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800152 0.000000 5 N 5.455171 3.839401 5.507795 2.827228 0.000000 6 N 5.986283 5.142288 6.079810 3.061828 1.348105 7 N 7.641771 5.256934 5.408991 4.439313 2.188829 8 N 2.555538 5.213776 7.459459 2.800421 4.383069 9 N 9.343930 12.639458 13.281378 9.058444 10.178726 10 C 7.259338 5.789161 5.979016 4.016501 2.082005 11 C 6.584708 3.952827 5.076409 3.765051 1.345234 12 C 4.072756 2.988174 5.802782 2.416311 1.449703 13 C 4.022293 2.863182 4.882905 1.405336 2.479274 14 C 2.842522 2.978162 5.882835 2.440517 3.840071 15 C 3.723108 3.831501 5.624926 2.927590 5.027263 16 C 1.734242 4.173363 7.185161 2.958233 4.271557 17 C 1.717015 6.252083 9.557054 5.015826 5.938758 18 C 2.539577 6.281785 8.832962 4.119064 5.354374 19 C 8.188857 11.525852 12.377449 8.029344 9.183768 20 C 3.984578 7.574915 9.556912 4.801913 6.066881 21 C 4.696789 8.644761 10.902452 6.119965 7.057041 22 C 6.071795 9.876900 11.717110 7.008682 7.967722 23 C 6.755482 10.156643 11.319573 6.809218 8.009522 24 C 6.293524 9.271217 10.032412 5.658095 7.154208 25 C 4.977551 7.949376 9.077951 4.520564 6.130640 26 C 5.240621 2.369373 3.620390 2.355542 2.962337 27 C 6.417441 3.621123 2.346331 2.650266 3.586677 28 C 7.575649 4.072362 1.343759 4.035953 4.584667 29 C 7.801417 3.615453 2.349474 4.946654 5.054654 30 C 6.868309 2.344365 3.607595 4.794837 4.630453 31 C 5.548487 1.353561 4.062746 3.678909 3.619711 32 H 8.064203 6.863282 6.602604 4.738596 3.123292 33 H 6.733494 3.333628 4.882857 4.252698 2.134318 34 H 4.167517 4.768583 5.749077 0.974407 3.205781 35 H 2.834131 2.249063 6.201935 3.358337 4.123155 36 H 2.452944 7.155175 10.634942 6.079568 6.864223 37 H 4.417863 8.635897 11.407947 6.615302 7.303325 38 H 6.771310 10.731415 12.759047 8.029156 8.816438 39 H 7.120636 9.729505 9.896725 5.847924 7.484416 40 H 4.918397 7.346394 8.080671 3.671990 5.632044 41 H 6.582737 4.511761 2.586023 2.262866 3.716893 42 H 8.833876 4.506055 2.588907 5.989595 6.017007 43 H 7.290970 2.556563 4.508561 5.760934 5.360594 44 H 4.095633 2.295631 6.137425 3.359446 2.079209 45 H 3.531158 3.836339 6.740428 2.706483 2.047883 46 H 4.207335 4.672724 5.545345 2.581723 5.135352 47 H 3.480935 4.401451 6.594063 3.918221 5.940726 48 H 4.619038 3.528792 4.881744 3.306435 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478164 6.439986 0.000000 9 N 9.221681 11.335903 7.628718 0.000000 10 C 1.319547 1.359518 5.765804 10.028837 0.000000 11 C 2.201706 1.320549 5.659896 11.372576 2.088753 12 C 2.435184 3.602513 3.347864 10.005268 3.474669 13 C 3.281581 4.363148 2.970029 10.017032 4.256036 14 C 4.614914 5.856615 2.477576 10.049217 5.711660 15 C 5.708344 6.852552 3.164758 10.351310 6.721958 16 C 4.746388 6.426386 1.301641 8.885747 6.005529 17 C 6.095576 8.072914 2.308068 7.753232 7.412719 18 C 5.300138 7.400028 1.381214 6.860128 6.607783 19 C 8.295144 10.461063 6.488171 1.157900 9.184214 20 C 5.688491 7.914054 2.466488 5.385958 6.922261 21 C 6.605507 8.850452 3.731730 4.830875 7.803714 22 C 7.327033 9.581290 4.877035 3.508206 8.423871 23 C 7.238106 9.459949 5.082548 2.596100 8.242254 24 C 6.410965 8.588792 4.250775 3.508679 7.410107 25 C 5.580262 7.773323 2.869360 4.832234 6.705480 26 C 3.969622 4.256906 4.434581 11.373159 4.567138 27 C 4.312672 4.309184 5.217367 11.586839 4.640879 28 C 5.377031 4.839431 6.565846 12.915729 5.455321 29 C 6.069543 5.299621 7.224101 13.979020 6.134905 30 C 5.831254 5.253280 6.684088 13.810294 6.078600 31 C 4.848590 4.749854 5.348262 12.569626 5.342713 32 H 2.099577 2.151986 6.398126 9.764635 1.080719 33 H 3.230004 2.150677 6.133199 12.301233 3.149908 34 H 3.211039 4.971267 1.980659 8.182127 4.332995 35 H 5.108512 6.102238 3.321219 10.943792 6.143110 36 H 6.971883 8.971965 3.350852 7.706125 8.278068 37 H 6.975609 9.170260 4.068833 5.637080 8.198643 38 H 8.161095 10.398717 5.836391 3.487354 9.230224 39 H 6.662917 8.735020 4.893383 3.488284 7.541023 40 H 5.157609 7.243259 2.520721 5.648094 6.253239 41 H 4.111625 4.389531 4.986050 10.811001 4.449071 42 H 7.006146 6.006460 8.299225 14.989424 6.942936 43 H 6.628007 5.931860 7.431490 14.702411 6.852207 44 H 3.263929 3.971580 4.035152 10.905868 4.128779 45 H 2.520536 4.196359 2.732932 9.136617 3.755408 46 H 5.582466 6.869950 2.968765 9.613738 6.583300 47 H 6.623250 7.853286 3.464877 10.531754 7.699150 48 H 6.029780 6.830699 4.169726 11.309427 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755139 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956821 2.518864 1.506650 2.483361 17 C 7.216143 4.762585 4.810855 3.914174 4.677963 18 C 6.679934 4.355452 4.268884 3.669824 4.344524 19 C 10.412393 8.933003 8.937474 8.922831 9.255393 20 C 7.406588 5.333714 5.287480 4.936684 5.475801 21 C 8.395566 6.366458 6.524366 6.143405 6.765580 22 C 9.282160 7.446352 7.594297 7.342912 7.879945 23 C 9.283171 7.636335 7.628854 7.537185 7.918827 24 C 8.400491 6.804218 6.608351 6.600208 6.859824 25 C 7.416332 5.607107 5.351338 5.237281 5.549145 26 C 3.205057 2.506499 1.523988 2.531164 3.006681 27 C 3.591351 3.568494 2.536906 3.623828 3.675711 28 C 4.220120 4.698523 3.806954 4.769012 4.684297 29 C 4.521522 5.054152 4.348047 5.121369 5.137968 30 C 4.215632 4.367803 3.843125 4.414513 4.680408 31 C 3.560061 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181538 6.618159 7.567668 33 H 1.081516 2.857155 3.536852 4.810827 5.839708 34 H 4.344985 2.644026 1.931055 2.511133 3.073749 35 H 4.878027 2.762761 2.165340 1.093001 2.159957 36 H 8.138847 5.719247 5.868836 4.950112 5.679092 37 H 8.631051 6.513474 6.807151 6.304109 7.042809 38 H 10.121041 8.305991 8.554357 8.274365 8.861079 39 H 8.655307 7.268846 6.957660 7.080555 7.202558 40 H 6.863008 5.126736 4.639473 4.612944 4.771922 41 H 3.903437 3.820203 2.739498 3.875164 3.819333 42 H 5.345163 6.099150 5.430978 6.173194 6.107123 43 H 4.869477 5.044342 4.688180 5.085113 5.397610 44 H 2.736871 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765185 4.188676 46 H 6.000138 4.197924 2.769658 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787992 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455089 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759129 10.320601 6.778019 27 C 4.886954 7.253012 6.586175 10.598135 7.418830 28 C 6.137007 8.538146 7.936203 11.945575 8.800208 29 C 6.574822 8.974276 8.560965 12.969357 9.574441 30 C 5.854366 8.178981 7.946969 12.751147 9.092722 31 C 4.506405 6.813602 6.585582 11.491130 7.752203 32 H 6.800952 8.037811 7.141585 9.013310 7.249225 33 H 5.688451 7.594456 7.199035 11.309668 8.077189 34 H 2.491259 4.247044 3.231132 7.128117 3.831410 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735066 2.724640 4.588615 2.160761 38 H 6.861921 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776132 4.027192 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865980 6.985616 42 H 7.639988 10.041025 9.639102 13.994542 10.647897 43 H 6.488038 8.719373 8.630781 13.625213 9.850585 44 H 3.343500 5.070253 4.941658 9.816804 6.063076 45 H 2.571175 3.923006 3.505248 8.052806 4.428910 46 H 2.756832 4.791367 4.174459 8.554537 5.069091 47 H 2.695187 4.494780 4.396066 9.427275 5.581513 48 H 3.437663 5.711764 5.399374 10.229845 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038548 9.087103 9.049367 7.956405 6.741341 27 C 8.739949 9.658228 9.424157 8.217692 7.125137 28 C 10.121847 11.044148 10.792494 9.567731 8.495599 29 C 10.855155 11.876521 11.753644 10.587228 9.434984 30 C 10.305353 11.424058 11.462446 10.392185 9.154365 31 C 8.942296 10.082113 10.176087 9.154726 7.887652 32 H 8.048618 8.503674 8.213277 7.426140 6.909735 33 H 9.089031 10.063267 10.127684 9.232963 8.166693 34 H 5.156344 6.042671 5.873915 4.757743 3.575208 35 H 6.798049 8.069636 8.394676 7.545851 6.169770 36 H 2.924918 4.245388 5.261084 5.279705 4.283405 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328014 9.131638 8.763878 7.502325 6.511007 42 H 11.934483 12.946267 12.797306 11.611538 10.479495 43 H 11.012992 12.183745 12.307875 11.286784 10.016960 44 H 7.009454 8.170188 8.489747 7.732937 6.498159 45 H 5.364063 6.455494 6.741281 6.028895 4.846357 46 H 6.425907 7.411599 7.280951 6.125801 4.894367 47 H 6.780942 7.934581 8.076258 7.110961 5.798692 48 H 7.825978 8.926864 8.916395 7.805802 6.523925 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465454 6.248035 7.018911 7.073681 33 H 3.043398 3.535425 3.903463 3.882116 3.429781 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021419 4.065673 36 H 7.287446 8.326985 9.605656 10.008377 9.166598 37 H 8.326547 9.166707 10.530604 11.147780 10.474270 38 H 10.060945 10.677071 12.063199 12.864149 12.365069 39 H 8.193281 8.272394 9.574384 10.688343 10.633549 40 H 5.932014 6.200022 7.550988 8.542357 8.354831 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968058 4.034072 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347710 3.694711 4.801070 5.517392 5.290659 47 H 4.007777 4.731274 5.657180 5.990693 5.435996 48 H 2.667942 3.178247 3.939110 4.281682 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972796 4.165044 0.000000 34 H 4.434555 4.961657 4.921654 0.000000 35 H 2.796337 7.125308 4.721920 3.516439 0.000000 36 H 7.805344 8.858848 8.519234 5.287655 5.201736 37 H 9.092711 8.513562 9.254370 5.685303 6.805144 38 H 11.009550 9.271949 10.903641 7.066650 8.938742 39 H 9.468681 7.461700 9.518578 5.038140 8.088732 40 H 7.144360 6.516225 7.579591 2.784540 5.628419 41 H 3.371822 5.125756 4.123370 3.185478 4.516189 42 H 3.388289 7.777649 4.644121 6.937030 6.028224 43 H 2.134511 7.867192 3.944008 6.556891 4.533772 44 H 2.798984 5.164917 2.695695 3.630440 2.580868 45 H 4.098877 4.603509 3.799223 2.525206 3.094375 46 H 4.288898 7.318324 6.175758 2.625890 3.062902 47 H 4.442381 8.544991 6.759649 3.896204 2.514975 48 H 3.112248 7.776650 5.646733 3.726856 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305004 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294102 4.960019 4.302056 0.000000 40 H 4.753322 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867470 10.173472 7.452288 5.538355 42 H 11.070585 12.230868 13.938223 11.673680 9.567553 43 H 9.655069 11.096167 13.091512 11.582432 9.261767 44 H 5.956409 7.008732 8.972738 8.261428 6.070516 45 H 4.828869 5.473633 7.276910 6.600810 4.537965 46 H 5.804511 6.861501 8.438868 6.353963 4.009645 47 H 5.388482 6.969280 8.867968 7.527732 5.133098 48 H 6.710678 8.105676 9.918609 8.071405 5.681063 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523196 6.480490 6.127450 4.755515 4.377114 47 H 4.896286 6.911276 6.020664 4.916139 4.848290 48 H 3.518210 5.184322 4.622895 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994999463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2348 1315. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000133 -0.000003038 -0.000001291 2 9 -0.000001004 -0.000001351 -0.000000279 3 9 0.000001094 0.000003002 0.000000939 4 8 0.000000458 0.000000909 0.000000192 5 7 -0.000002205 0.000000902 0.000001040 6 7 -0.000001998 0.000001209 0.000001028 7 7 -0.000002981 0.000002188 0.000001837 8 7 0.000000589 -0.000000854 -0.000000617 9 7 0.000001241 0.000001243 0.000000116 10 6 -0.000002742 0.000002486 0.000001828 11 6 -0.000002470 0.000001111 0.000001143 12 6 -0.000001477 -0.000000253 0.000000362 13 6 -0.000000071 0.000000010 0.000000007 14 6 0.000000564 -0.000001103 -0.000000595 15 6 0.000001898 -0.000000864 -0.000000912 16 6 0.000000381 -0.000001607 -0.000000839 17 6 0.000000099 -0.000002772 -0.000001197 18 6 0.000000425 -0.000001563 -0.000000699 19 6 0.000001270 0.000000666 0.000000108 20 6 0.000000625 -0.000000978 -0.000000561 21 6 0.000000169 -0.000001522 -0.000000684 22 6 0.000000268 -0.000000933 -0.000000497 23 6 0.000000901 0.000000195 -0.000000248 24 6 0.000001404 0.000000739 -0.000000170 25 6 0.000001218 0.000000159 -0.000000297 26 6 0.000000027 0.000000458 0.000000207 27 6 0.000000531 0.000001533 0.000000497 28 6 0.000000571 0.000001923 0.000000649 29 6 0.000000113 0.000001248 0.000000481 30 6 -0.000000420 0.000000138 0.000000190 31 6 -0.000000449 -0.000000212 0.000000045 32 1 -0.000002891 0.000002999 0.000002092 33 1 -0.000002646 0.000000842 0.000001114 34 1 0.000000529 0.000000558 0.000000114 35 1 0.000000135 -0.000001776 -0.000000785 36 1 0.000000017 -0.000003414 -0.000001438 37 1 -0.000000317 -0.000002383 -0.000000907 38 1 0.000000005 -0.000001390 -0.000000568 39 1 0.000001877 0.000001595 0.000000132 40 1 0.000001564 0.000000585 -0.000000220 41 1 0.000000899 0.000002095 0.000000621 42 1 0.000000164 0.000001590 0.000000620 43 1 -0.000000801 -0.000000430 0.000000052 44 1 -0.000001885 -0.000000921 0.000000165 45 1 -0.000001509 -0.000000577 0.000000205 46 1 0.000002328 -0.000000184 -0.000000756 47 1 0.000002359 -0.000001651 -0.000001380 48 1 0.000002014 -0.000000605 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000046 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 88 DE= 1.41D-11 DEPred=-5.81D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00158 0.00282 0.00346 0.00659 Eigenvalues --- 0.00796 0.00995 0.01289 0.01503 0.01644 Eigenvalues --- 0.01736 0.01825 0.01919 0.02097 0.02104 Eigenvalues --- 0.02151 0.02160 0.02192 0.02195 0.02203 Eigenvalues --- 0.02208 0.02212 0.02226 0.02234 0.02244 Eigenvalues --- 0.02266 0.02268 0.02290 0.02318 0.02391 Eigenvalues --- 0.02486 0.02708 0.02856 0.03649 0.04383 Eigenvalues --- 0.04750 0.04896 0.05143 0.05407 0.05526 Eigenvalues --- 0.05663 0.05978 0.06037 0.06646 0.07083 Eigenvalues --- 0.07965 0.08478 0.08707 0.09492 0.12677 Eigenvalues --- 0.14244 0.15623 0.15924 0.15965 0.15974 Eigenvalues --- 0.15991 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16023 0.16028 0.16272 0.17480 0.17926 Eigenvalues --- 0.19009 0.19663 0.21665 0.21927 0.22090 Eigenvalues --- 0.22586 0.22928 0.23302 0.23672 0.23854 Eigenvalues --- 0.24631 0.24777 0.24886 0.24929 0.25110 Eigenvalues --- 0.25206 0.25611 0.25934 0.26271 0.27440 Eigenvalues --- 0.28621 0.29416 0.30132 0.30604 0.31244 Eigenvalues --- 0.32772 0.33448 0.34195 0.34516 0.34577 Eigenvalues --- 0.34650 0.34739 0.34975 0.35392 0.35492 Eigenvalues --- 0.35510 0.35538 0.35543 0.35575 0.35640 Eigenvalues --- 0.35823 0.36000 0.36136 0.36287 0.37534 Eigenvalues --- 0.39105 0.39431 0.40129 0.42532 0.42696 Eigenvalues --- 0.43097 0.43938 0.45816 0.46124 0.46287 Eigenvalues --- 0.46706 0.47027 0.47170 0.47459 0.47734 Eigenvalues --- 0.48030 0.49522 0.50460 0.51012 0.52471 Eigenvalues --- 0.53255 0.53662 0.54219 0.56167 0.59937 Eigenvalues --- 0.64998 0.67681 1.29586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.48527423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50903 0.49097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 -0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 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 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.586859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.946470 6.664009 2 9 0 -2.012777 10.802648 2.890076 3 9 0 2.348972 9.531842 -0.058564 4 8 0 1.107076 8.410627 4.440550 5 7 0 1.134673 11.169466 5.058021 6 7 0 2.181922 10.899842 5.862980 7 7 0 2.704201 12.552610 4.414231 8 7 0 -0.482831 7.355925 6.490468 9 7 0 3.712415 4.226395 12.040539 10 6 0 3.095892 11.753407 5.441919 11 6 0 1.464755 12.150874 4.199219 12 6 0 -0.086652 10.392496 5.137520 13 6 0 -0.045097 9.172600 4.181972 14 6 0 -1.330103 8.307383 4.365559 15 6 0 -1.303053 7.078787 3.446437 16 6 0 -1.462958 7.860286 5.798196 17 6 0 -2.194794 7.255406 8.035220 18 6 0 -0.875938 7.013128 7.769416 19 6 0 2.938026 4.699545 11.321384 20 6 0 0.107559 6.424895 8.696865 21 6 0 -0.142917 6.372973 10.074331 22 6 0 0.779643 5.805082 10.938672 23 6 0 1.975816 5.286807 10.428246 24 6 0 2.242451 5.340888 9.055922 25 6 0 1.310281 5.907863 8.199589 26 6 0 0.060303 9.664762 2.743498 27 6 0 1.174482 9.354230 1.964873 28 6 0 1.264596 9.844099 0.671033 29 6 0 0.284932 10.642510 0.103251 30 6 0 -0.831514 10.958389 0.871064 31 6 0 -0.921437 10.467676 2.162820 32 1 0 4.075767 11.805692 5.894759 33 1 0 0.778495 12.534902 3.456760 34 1 0 0.975847 7.977025 5.303242 35 1 0 -2.195570 8.927432 4.118256 36 1 0 -2.751352 7.050636 8.937676 37 1 0 -1.056991 6.793801 10.479173 38 1 0 0.584513 5.768005 12.004337 39 1 0 3.171519 4.938055 8.668730 40 1 0 1.505953 5.947302 7.134321 41 1 0 1.965209 8.737784 2.372427 42 1 0 0.398068 11.004596 -0.911448 43 1 0 -1.631130 11.579073 0.484348 44 1 0 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6.252085 9.557055 5.015828 5.938765 18 C 2.539577 6.281786 8.832963 4.119065 5.354379 19 C 8.188857 11.525852 12.377451 8.029345 9.183773 20 C 3.984578 7.574915 9.556913 4.801914 6.066886 21 C 4.696789 8.644763 10.902455 6.119968 7.057050 22 C 6.071795 9.876901 11.717112 7.008685 7.967730 23 C 6.755483 10.156643 11.319574 6.809219 8.009527 24 C 6.293524 9.271216 10.032411 5.658094 7.154209 25 C 4.977552 7.949375 9.077950 4.520563 6.130640 26 C 5.240622 2.369373 3.620390 2.355542 2.962334 27 C 6.417441 3.621123 2.346331 2.650266 3.586674 28 C 7.575650 4.072362 1.343759 4.035953 4.584663 29 C 7.801418 3.615453 2.349474 4.946654 5.054650 30 C 6.868310 2.344365 3.607594 4.794837 4.630449 31 C 5.548488 1.353561 4.062746 3.678909 3.619707 32 H 8.064212 6.863278 6.602596 4.738599 3.123292 33 H 6.733495 3.333621 4.882855 4.252699 2.134318 34 H 4.167519 4.768584 5.749077 0.974407 3.205782 35 H 2.834131 2.249062 6.201935 3.358337 4.123153 36 H 2.452944 7.155177 10.634942 6.079570 6.864232 37 H 4.417863 8.635901 11.407951 6.615306 7.303337 38 H 6.771310 10.731417 12.759050 8.029159 8.816449 39 H 7.120637 9.729503 9.896723 5.847922 7.484414 40 H 4.918397 7.346391 8.080668 3.671985 5.632040 41 H 6.582738 4.511761 2.586023 2.262865 3.716891 42 H 8.833876 4.506055 2.588907 5.989595 6.017003 43 H 7.290971 2.556563 4.508561 5.760934 5.360590 44 H 4.095634 2.295633 6.137426 3.359446 2.079209 45 H 3.531165 3.836342 6.740427 2.706482 2.047883 46 H 4.207333 4.672722 5.545344 2.581724 5.135353 47 H 3.480932 4.401449 6.594063 3.918221 5.940726 48 H 4.619036 3.528790 4.881744 3.306435 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478169 6.439990 0.000000 9 N 9.221689 11.335913 7.628718 0.000000 10 C 1.319548 1.359518 5.765810 10.028849 0.000000 11 C 2.201706 1.320549 5.659898 11.372583 2.088753 12 C 2.435184 3.602513 3.347864 10.005268 3.474669 13 C 3.281581 4.363148 2.970029 10.017032 4.256037 14 C 4.614915 5.856615 2.477576 10.049218 5.711661 15 C 5.708345 6.852551 3.164759 10.351312 6.721960 16 C 4.746393 6.426389 1.301641 8.885747 6.005534 17 C 6.095587 8.072923 2.308068 7.753232 7.412731 18 C 5.300147 7.400036 1.381214 6.860128 6.607793 19 C 8.295152 10.461074 6.488171 1.157900 9.184225 20 C 5.688501 7.914063 2.466488 5.385958 6.922272 21 C 6.605521 8.850465 3.731730 4.830875 7.803730 22 C 7.327047 9.581304 4.877035 3.508206 8.423887 23 C 7.238114 9.459959 5.082548 2.596100 8.242266 24 C 6.410968 8.588797 4.250775 3.508679 7.410113 25 C 5.580265 7.773327 2.869360 4.832234 6.705485 26 C 3.969618 4.256902 4.434581 11.373159 4.567135 27 C 4.312666 4.309180 5.217367 11.586839 4.640874 28 C 5.377025 4.839424 6.565846 12.915730 5.455314 29 C 6.069536 5.299613 7.224102 13.979021 6.134897 30 C 5.831248 5.253271 6.684088 13.810294 6.078593 31 C 4.848586 4.749848 5.348262 12.569626 5.342708 32 H 2.099577 2.151986 6.398134 9.764650 1.080719 33 H 3.230004 2.150677 6.133199 12.301238 3.149908 34 H 3.211041 4.971270 1.980660 8.182127 4.332999 35 H 5.108513 6.102235 3.321219 10.943792 6.143109 36 H 6.971896 8.971975 3.350852 7.706126 8.278081 37 H 6.975627 9.170277 4.068834 5.637080 8.198662 38 H 8.161111 10.398733 5.836392 3.487354 9.230243 39 H 6.662915 8.735021 4.893383 3.488284 7.541024 40 H 5.157606 7.243258 2.520720 5.648094 6.253238 41 H 4.111620 4.389530 4.986050 10.811002 4.449068 42 H 7.006139 6.006451 8.299225 14.989425 6.942928 43 H 6.628002 5.931851 7.431490 14.702412 6.852200 44 H 3.263930 3.971580 4.035149 10.905866 4.128779 45 H 2.520536 4.196359 2.732933 9.136615 3.755408 46 H 5.582468 6.869951 2.968767 9.613741 6.583303 47 H 6.623251 7.853285 3.464878 10.531756 7.699152 48 H 6.029779 6.830697 4.169727 11.309429 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434830 2.956823 2.518864 1.506650 2.483361 17 C 7.216149 4.762590 4.810857 3.914174 4.677962 18 C 6.679939 4.355454 4.268885 3.669824 4.344524 19 C 10.412399 8.933003 8.937475 8.922832 9.255395 20 C 7.406594 5.333715 5.287480 4.936684 5.475801 21 C 8.395576 6.366462 6.524368 6.143406 6.765580 22 C 9.282170 7.446355 7.594299 7.342912 7.879946 23 C 9.283177 7.636336 7.628855 7.537185 7.918828 24 C 8.400492 6.804215 6.608349 6.600208 6.859826 25 C 7.416333 5.607104 5.351336 5.237281 5.549147 26 C 3.205053 2.506499 1.523988 2.531164 3.006681 27 C 3.591348 3.568493 2.536906 3.623828 3.675711 28 C 4.220115 4.698523 3.806954 4.769012 4.684297 29 C 4.521515 5.054151 4.348047 5.121369 5.137967 30 C 4.215625 4.367803 3.843125 4.414513 4.680407 31 C 3.560055 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181539 6.618161 7.567670 33 H 1.081516 2.857155 3.536851 4.810823 5.839704 34 H 4.344987 2.644025 1.931055 2.511134 3.073751 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138854 5.719251 5.868838 4.950112 5.679090 37 H 8.631063 6.513480 6.807155 6.304110 7.042808 38 H 10.121053 8.305996 8.554360 8.274366 8.861079 39 H 8.655306 7.268841 6.957657 7.080555 7.202561 40 H 6.863004 5.126730 4.639469 4.612943 4.771925 41 H 3.903435 3.820202 2.739498 3.875165 3.819333 42 H 5.345156 6.099150 5.430978 6.173194 6.107122 43 H 4.869469 5.044342 4.688180 5.085113 5.397608 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188677 46 H 6.000137 4.197924 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236408 5.759130 10.320601 6.778020 27 C 4.886954 7.253013 6.586176 10.598136 7.418831 28 C 6.137007 8.538147 7.936204 11.945576 8.800208 29 C 6.574822 8.974277 8.560965 12.969358 9.574442 30 C 5.854366 8.178982 7.946970 12.751147 9.092722 31 C 4.506405 6.813603 6.585582 11.491130 7.752203 32 H 6.800958 8.037824 7.141597 9.013325 7.249238 33 H 5.688450 7.594459 7.199038 11.309673 8.077192 34 H 2.491260 4.247046 3.231134 7.128117 3.831411 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776132 4.027193 2.685654 4.597741 2.150615 41 H 4.925264 7.181246 6.338300 9.865981 6.985617 42 H 7.639988 10.041026 9.639103 13.994542 10.647898 43 H 6.488038 8.719374 8.630782 13.625213 9.850585 44 H 3.343499 5.070254 4.941658 9.816802 6.063074 45 H 2.571179 3.923013 3.505252 8.052805 4.428910 46 H 2.756832 4.791365 4.174459 8.554540 5.069092 47 H 2.695187 4.494777 4.396065 9.427276 5.581514 48 H 3.437663 5.711763 5.399374 10.229847 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038551 9.087104 9.049367 7.956404 6.741340 27 C 8.739951 9.658231 9.424158 8.217691 7.125136 28 C 10.121849 11.044150 10.792495 9.567730 8.495598 29 C 10.855157 11.876523 11.753645 10.587227 9.434983 30 C 10.305355 11.424060 11.462447 10.392184 9.154364 31 C 8.942298 10.082114 10.176087 9.154725 7.887650 32 H 8.048637 8.503694 8.213292 7.426149 6.909742 33 H 9.089038 10.063274 10.127689 9.232964 8.166692 34 H 5.156347 6.042674 5.873915 4.757742 3.575206 35 H 6.798049 8.069636 8.394676 7.545851 6.169769 36 H 2.924918 4.245388 5.261084 5.279705 4.283405 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328016 9.131641 8.763879 7.502324 6.511006 42 H 11.934485 12.946269 12.797306 11.611537 10.479494 43 H 11.012994 12.183747 12.307875 11.286782 10.016958 44 H 7.009455 8.170188 8.489745 7.732933 6.498155 45 H 5.364067 6.455496 6.741280 6.028891 4.846353 46 H 6.425907 7.411600 7.280953 6.125804 4.894370 47 H 6.780941 7.934581 8.076260 7.110964 5.798695 48 H 7.825978 8.926865 8.916397 7.805804 6.523927 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465449 6.248028 7.018903 7.073673 33 H 3.043394 3.535422 3.903459 3.882110 3.429774 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065673 36 H 7.287448 8.326986 9.605657 10.008378 9.166599 37 H 8.326550 9.166710 10.530607 11.147783 10.474273 38 H 10.060948 10.677074 12.063202 12.864152 12.365072 39 H 8.193278 8.272391 9.574382 10.688341 10.633546 40 H 5.932011 6.200018 7.550985 8.542354 8.354828 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347709 3.694711 4.801070 5.517391 5.290657 47 H 4.007776 4.731274 5.657180 5.990692 5.435995 48 H 2.667941 3.178247 3.939110 4.281681 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961662 4.921655 0.000000 35 H 2.796336 7.125308 4.721915 3.516440 0.000000 36 H 7.805345 8.858863 8.519238 5.287657 5.201736 37 H 9.092714 8.513584 9.254379 5.685307 6.805145 38 H 11.009553 9.271972 10.903651 7.066653 8.938742 39 H 9.468678 7.461704 9.518576 5.038137 8.088732 40 H 7.144356 6.516226 7.579586 2.784536 5.628418 41 H 3.371822 5.125753 4.123369 3.185478 4.516189 42 H 3.388289 7.777640 4.644115 6.937029 6.028224 43 H 2.134511 7.867184 3.944000 6.556891 4.533772 44 H 2.798985 5.164916 2.695695 3.630440 2.580866 45 H 4.098878 4.603509 3.799223 2.525205 3.094378 46 H 4.288897 7.318328 6.175756 2.625891 3.062902 47 H 4.442380 8.544993 6.759644 3.896205 2.514975 48 H 3.112246 7.776650 5.646728 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305002 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294102 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258020 8.867474 10.173476 7.452286 5.538352 42 H 11.070586 12.230872 13.938226 11.673678 9.567551 43 H 9.655071 11.096170 13.091514 11.582429 9.261764 44 H 5.956411 7.008736 8.972740 8.261422 6.070510 45 H 4.828877 5.473641 7.276914 6.600803 4.537958 46 H 5.804509 6.861501 8.438868 6.353967 4.009650 47 H 5.388478 6.969277 8.867967 7.527736 5.133103 48 H 6.710676 8.105676 9.918609 8.071407 5.681065 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480488 6.127449 4.755514 4.377115 47 H 4.896287 6.911275 6.020662 4.916137 4.848292 48 H 3.518211 5.184320 4.622893 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994140181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3343. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3343. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2958 2758. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000079 -0.000003039 -0.000001277 2 9 -0.000000982 -0.000001320 -0.000000268 3 9 0.000001097 0.000003008 0.000000951 4 8 0.000000460 0.000000894 0.000000264 5 7 -0.000002043 0.000000695 0.000000803 6 7 -0.000002141 0.000001553 0.000001398 7 7 -0.000003022 0.000002180 0.000001785 8 7 0.000000661 -0.000000961 -0.000000607 9 7 0.000001249 0.000001241 0.000000111 10 6 -0.000002634 0.000002236 0.000001666 11 6 -0.000002543 0.000001360 0.000001328 12 6 -0.000001420 -0.000000303 0.000000255 13 6 -0.000000121 -0.000000048 0.000000023 14 6 0.000000549 -0.000001109 -0.000000628 15 6 0.000001893 -0.000000878 -0.000000918 16 6 0.000000399 -0.000001562 -0.000000806 17 6 0.000000149 -0.000002677 -0.000001194 18 6 0.000000423 -0.000001577 -0.000000749 19 6 0.000001324 0.000000616 0.000000176 20 6 0.000000621 -0.000000977 -0.000000556 21 6 0.000000174 -0.000001470 -0.000000730 22 6 0.000000214 -0.000000859 -0.000000447 23 6 0.000000876 0.000000214 -0.000000278 24 6 0.000001406 0.000000693 -0.000000270 25 6 0.000001173 0.000000140 -0.000000300 26 6 -0.000000030 0.000000436 0.000000161 27 6 0.000000535 0.000001547 0.000000496 28 6 0.000000576 0.000001932 0.000000633 29 6 0.000000099 0.000001256 0.000000506 30 6 -0.000000424 0.000000129 0.000000190 31 6 -0.000000469 -0.000000262 0.000000017 32 1 -0.000002884 0.000002998 0.000002104 33 1 -0.000002631 0.000000848 0.000001131 34 1 0.000000500 0.000000566 0.000000090 35 1 0.000000146 -0.000001788 -0.000000783 36 1 0.000000022 -0.000003383 -0.000001433 37 1 -0.000000285 -0.000002354 -0.000000902 38 1 0.000000029 -0.000001360 -0.000000549 39 1 0.000001871 0.000001548 0.000000135 40 1 0.000001550 0.000000547 -0.000000206 41 1 0.000000907 0.000002098 0.000000623 42 1 0.000000165 0.000001591 0.000000619 43 1 -0.000000798 -0.000000436 0.000000051 44 1 -0.000001903 -0.000000907 0.000000153 45 1 -0.000001531 -0.000000606 0.000000204 46 1 0.000002338 -0.000000192 -0.000000751 47 1 0.000002364 -0.000001649 -0.000001378 48 1 0.000002014 -0.000000604 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 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 0.000000257 RMS 0.000000055 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 89 DE= -4.55D-13 DEPred=-4.59D-12 R= 9.91D-02 Trust test= 9.91D-02 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00229 0.00302 0.00386 0.00636 Eigenvalues --- 0.00761 0.01008 0.01277 0.01421 0.01648 Eigenvalues --- 0.01736 0.01822 0.01921 0.02098 0.02104 Eigenvalues --- 0.02152 0.02160 0.02193 0.02197 0.02205 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02243 Eigenvalues --- 0.02267 0.02268 0.02289 0.02310 0.02397 Eigenvalues --- 0.02489 0.02693 0.02876 0.03599 0.04415 Eigenvalues --- 0.04775 0.04951 0.05129 0.05408 0.05555 Eigenvalues --- 0.05663 0.05923 0.05986 0.06669 0.07056 Eigenvalues --- 0.07951 0.08449 0.08697 0.09461 0.12842 Eigenvalues --- 0.14409 0.15619 0.15868 0.15965 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16021 0.16038 0.16232 0.17546 0.17689 Eigenvalues --- 0.19001 0.19728 0.21751 0.21996 0.22194 Eigenvalues --- 0.22884 0.22956 0.23342 0.23652 0.24083 Eigenvalues --- 0.24625 0.24771 0.24887 0.24945 0.25064 Eigenvalues --- 0.25150 0.25541 0.25918 0.26175 0.27585 Eigenvalues --- 0.28423 0.29413 0.30146 0.30504 0.31138 Eigenvalues --- 0.33243 0.33454 0.34114 0.34521 0.34557 Eigenvalues --- 0.34639 0.34747 0.34944 0.35384 0.35492 Eigenvalues --- 0.35501 0.35532 0.35544 0.35583 0.35617 Eigenvalues --- 0.35820 0.35998 0.36151 0.36293 0.37424 Eigenvalues --- 0.39054 0.39383 0.40156 0.42537 0.42699 Eigenvalues --- 0.43109 0.43919 0.45825 0.46025 0.46469 Eigenvalues --- 0.46892 0.46984 0.47086 0.47460 0.47700 Eigenvalues --- 0.48045 0.49411 0.50320 0.50494 0.52561 Eigenvalues --- 0.53329 0.53632 0.54222 0.56198 0.59990 Eigenvalues --- 0.64975 0.67876 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.33552967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50542651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.785272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946519 6.664021 2 9 0 -2.012785 10.802627 2.890064 3 9 0 2.348990 9.531863 -0.058554 4 8 0 1.107085 8.410643 4.440558 5 7 0 1.134649 11.169482 5.058022 6 7 0 2.181898 10.899870 5.862985 7 7 0 2.704161 12.552650 4.414245 8 7 0 -0.482828 7.355908 6.490461 9 7 0 3.712398 4.226338 12.040523 10 6 0 3.095859 11.753447 5.441931 11 6 0 1.464721 12.150899 4.199227 12 6 0 -0.086668 10.392500 5.137517 13 6 0 -0.045095 9.172602 4.181971 14 6 0 -1.330092 8.307369 4.365553 15 6 0 -1.303016 7.078767 3.446441 16 6 0 -1.462950 7.860284 5.798193 17 6 0 -2.194776 7.255456 8.035234 18 6 0 -0.875930 7.013139 7.769418 19 6 0 2.938013 4.699500 11.321372 20 6 0 0.107562 6.424892 8.696864 21 6 0 -0.142882 6.373032 10.074338 22 6 0 0.779674 5.805128 10.938676 23 6 0 1.975808 5.286776 10.428237 24 6 0 2.242410 5.340794 9.055904 25 6 0 1.310245 5.907784 8.199574 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174493 9.354241 1.964878 28 6 0 1.264607 9.844109 0.671038 29 6 0 0.284937 10.642507 0.103250 30 6 0 -0.831516 10.958376 0.871057 31 6 0 -0.921439 10.467665 2.162814 32 1 0 4.075732 11.805743 5.894775 33 1 0 0.778458 12.534920 3.456767 34 1 0 0.975853 7.977032 5.303244 35 1 0 -2.195565 8.927404 4.118238 36 1 0 -2.751328 7.050709 8.937699 37 1 0 -1.056924 6.793922 10.479188 38 1 0 0.584570 5.768099 12.004347 39 1 0 3.171448 4.937901 8.668703 40 1 0 1.505891 5.947175 7.134300 41 1 0 1.965225 8.737805 2.372437 42 1 0 0.398073 11.004592 -0.911449 43 1 0 -1.631137 11.579050 0.484336 44 1 0 -0.934607 11.038093 4.903022 45 1 0 -0.171765 10.052251 6.171081 46 1 0 -0.414816 6.478775 3.655074 47 1 0 -2.190640 6.464198 3.610621 48 1 0 -1.282556 7.385409 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827342 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661087 4.226016 4.800153 0.000000 5 N 5.455127 3.839397 5.507792 2.827228 0.000000 6 N 5.986244 5.142284 6.079802 3.061825 1.348105 7 N 7.641725 5.256928 5.408995 4.439321 2.188828 8 N 2.555538 5.213780 7.459462 2.800427 4.383088 9 N 9.343929 12.639470 13.281383 9.058451 10.178770 10 C 7.259297 5.789156 5.979011 4.016505 2.082005 11 C 6.584661 3.952821 5.076414 3.765058 1.345234 12 C 4.072713 2.988172 5.802782 2.416310 1.449703 13 C 4.022275 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978162 5.882835 2.440517 3.840072 15 C 3.723137 3.831509 5.624928 2.927584 5.027262 16 C 1.734242 4.173357 7.185161 2.958233 4.271553 17 C 1.717015 6.252065 9.557051 5.015818 5.938726 18 C 2.539576 6.281779 8.832962 4.119062 5.354371 19 C 8.188857 11.525863 12.377455 8.029351 9.183809 20 C 3.984578 7.574916 9.556914 4.801916 6.066895 21 C 4.696791 8.644746 10.902437 6.119947 7.057014 22 C 6.071796 9.876891 11.717097 7.008669 7.967709 23 C 6.755481 10.156650 11.319577 6.809224 8.009557 24 C 6.293522 9.271240 10.032435 5.658123 7.154286 25 C 4.977548 7.949397 9.077974 4.520595 6.130714 26 C 5.240606 2.369373 3.620390 2.355542 2.962334 27 C 6.417433 3.621123 2.346331 2.650267 3.586674 28 C 7.575641 4.072363 1.343759 4.035954 4.584663 29 C 7.801405 3.615453 2.349474 4.946655 5.054650 30 C 6.868292 2.344365 3.607594 4.794837 4.630448 31 C 5.548467 1.353561 4.062746 3.678909 3.619707 32 H 8.064164 6.863277 6.602597 4.738599 3.123292 33 H 6.733445 3.333621 4.882869 4.252706 2.134318 34 H 4.167508 4.768583 5.749077 0.974407 3.205790 35 H 2.834128 2.249062 6.201930 3.358337 4.123158 36 H 2.452945 7.155153 10.634939 6.079559 6.864182 37 H 4.417867 8.635866 11.407917 6.615268 7.303257 38 H 6.771313 10.731397 12.759023 8.029132 8.816403 39 H 7.120633 9.729540 9.896764 5.847969 7.484529 40 H 4.918390 7.346430 8.080715 3.672052 5.632162 41 H 6.582733 4.511761 2.586023 2.262867 3.716891 42 H 8.833864 4.506055 2.588907 5.989596 6.017003 43 H 7.290951 2.556564 4.508560 5.760934 5.360590 44 H 4.095582 2.295629 6.137424 3.359445 2.079209 45 H 3.531110 3.836339 6.740427 2.706482 2.047883 46 H 4.207359 4.672734 5.545358 2.581721 5.135352 47 H 3.480983 4.401454 6.594062 3.918218 5.940725 48 H 4.619065 3.528806 4.881738 3.306423 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478187 6.440008 0.000000 9 N 9.221737 11.335967 7.628717 0.000000 10 C 1.319547 1.359518 5.765827 10.028904 0.000000 11 C 2.201706 1.320548 5.659915 11.372627 2.088753 12 C 2.435185 3.602513 3.347878 10.005297 3.474669 13 C 3.281579 4.363151 2.970036 10.017042 4.256037 14 C 4.614915 5.856619 2.477573 10.049213 5.711662 15 C 5.708340 6.852555 3.164739 10.351279 6.721958 16 C 4.746388 6.426385 1.301641 8.885746 6.005529 17 C 6.095547 8.072881 2.308068 7.753232 7.412690 18 C 5.300139 7.400028 1.381214 6.860128 6.607785 19 C 8.295196 10.461121 6.488170 1.157900 9.184276 20 C 5.688512 7.914074 2.466488 5.385958 6.922284 21 C 6.605479 8.850423 3.731726 4.830876 7.803685 22 C 7.327023 9.581279 4.877032 3.508207 8.423860 23 C 7.238151 9.459996 5.082547 2.596101 8.242306 24 C 6.411062 8.588893 4.250777 3.508679 7.410216 25 C 5.580354 7.773414 2.869363 4.832234 6.705580 26 C 3.969616 4.256908 4.434585 11.373167 4.567136 27 C 4.312665 4.309188 5.217370 11.586845 4.640876 28 C 5.377023 4.839433 6.565848 12.915736 5.455316 29 C 6.069535 5.299620 7.224103 13.979028 6.134899 30 C 5.831247 5.253276 6.684091 13.810303 6.078594 31 C 4.848584 4.749851 5.348265 12.569636 5.342708 32 H 2.099577 2.151986 6.398152 9.764714 1.080719 33 H 3.230003 2.150677 6.133214 12.301277 3.149909 34 H 3.211050 4.971283 1.980664 8.182133 4.333010 35 H 5.108517 6.102241 3.321221 10.943795 6.143114 36 H 6.971845 8.971920 3.350852 7.706124 8.278027 37 H 6.975536 9.170182 4.068827 5.637082 8.198564 38 H 8.161057 10.398675 5.836387 3.487355 9.230183 39 H 6.663057 8.735169 4.893386 3.488283 7.541183 40 H 5.157753 7.243401 2.520726 5.648095 6.253392 41 H 4.111618 4.389539 4.986053 10.811006 4.449070 42 H 7.006137 6.006458 8.299227 14.989432 6.942929 43 H 6.628000 5.931854 7.431493 14.702422 6.852200 44 H 3.263930 3.971577 4.035164 10.905897 4.128779 45 H 2.520538 4.196358 2.732952 9.136648 3.755409 46 H 5.582462 6.869958 2.968739 9.613695 6.583302 47 H 6.623249 7.853288 3.464859 10.531720 7.699151 48 H 6.029771 6.830699 4.169709 11.309393 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755141 2.547509 1.559983 0.000000 15 C 5.826970 3.914085 2.550983 1.534589 0.000000 16 C 5.434825 2.956815 2.518861 1.506650 2.483362 17 C 7.216109 4.762555 4.810843 3.914174 4.677977 18 C 6.679932 4.355447 4.268881 3.669822 4.344519 19 C 10.412439 8.933029 8.937484 8.922828 9.255364 20 C 7.406603 5.333722 5.287482 4.936681 5.475785 21 C 8.395538 6.366434 6.524350 6.143399 6.765574 22 C 9.282148 7.446340 7.594286 7.342906 7.879932 23 C 9.283209 7.636357 7.628862 7.537181 7.918800 24 C 8.400574 6.804271 6.608378 6.600207 6.859786 25 C 7.416409 5.607160 5.351366 5.237281 5.549109 26 C 3.205060 2.506498 1.523988 2.531164 3.006685 27 C 3.591357 3.568494 2.536906 3.623828 3.675713 28 C 4.220124 4.698522 3.806954 4.769012 4.684300 29 C 4.521523 5.054151 4.348047 5.121369 5.137974 30 C 4.215630 4.367802 3.843124 4.414513 4.680415 31 C 3.560059 3.090525 2.553852 3.112223 3.643889 32 H 3.132314 4.460524 5.181539 6.618163 7.567666 33 H 1.081516 2.857154 3.536855 4.810828 5.839713 34 H 4.344999 2.644032 1.931056 2.511130 3.073734 35 H 4.878030 2.762767 2.165341 1.093001 2.159957 36 H 8.138803 5.719209 5.868822 4.950113 5.679111 37 H 8.630979 6.513418 6.807118 6.304100 7.042814 38 H 10.121003 8.305962 8.554337 8.274358 8.861072 39 H 8.655430 7.268923 6.957701 7.080556 7.202510 40 H 6.863129 5.126822 4.639524 4.612946 4.771872 41 H 3.903445 3.820203 2.739498 3.875165 3.819331 42 H 5.345163 6.099149 5.430978 6.173194 6.107129 43 H 4.869473 5.044341 4.688180 5.085113 5.397618 44 H 2.736867 1.091228 2.188882 2.811074 4.234810 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000146 4.197923 2.769660 2.164779 1.091978 47 H 6.785771 4.710590 3.502179 2.169734 1.092029 48 H 5.787994 4.239837 2.811932 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455090 2.421107 25 C 4.155659 3.758777 2.487209 3.722257 1.400410 26 C 3.861039 6.236396 5.759126 10.320609 6.778021 27 C 4.886954 7.253006 6.586174 10.598141 7.418832 28 C 6.137006 8.538140 7.936202 11.945581 8.800209 29 C 6.574820 8.974267 8.560962 12.969365 9.574442 30 C 5.854362 8.178969 7.946966 12.751156 9.092723 31 C 4.506401 6.813588 6.585577 11.491139 7.752204 32 H 6.800954 8.037783 7.141589 9.013382 7.249251 33 H 5.688445 7.594421 7.199030 11.309708 8.077200 34 H 2.491258 4.247037 3.231130 7.128123 3.831412 35 H 2.120782 4.258905 4.328622 9.803771 5.703575 36 H 3.488814 1.079868 2.209843 6.601415 2.936477 37 H 4.818059 2.735074 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649496 2.673397 3.405637 39 H 6.185289 5.879516 4.636442 2.673570 3.405780 40 H 3.776133 4.027184 2.685651 4.597742 2.150615 41 H 4.925264 7.181242 6.338300 9.865985 6.985618 42 H 7.639985 10.041017 9.639100 13.994549 10.647898 43 H 6.488034 8.719359 8.630777 13.625223 9.850585 44 H 3.343492 5.070218 4.941652 9.816830 6.063082 45 H 2.571171 3.922971 3.505243 8.052835 4.428920 46 H 2.756830 4.791377 4.174446 8.554496 5.069066 47 H 2.695192 4.494808 4.396066 9.427243 5.581500 48 H 3.437664 5.711778 5.399368 10.229813 6.521297 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038533 9.087091 9.049373 7.956429 6.741366 27 C 8.739933 9.658216 9.424162 8.217716 7.125162 28 C 10.121831 11.044135 10.792499 9.567754 8.495623 29 C 10.855139 11.876509 11.753650 10.587251 9.435006 30 C 10.305338 11.424047 11.462453 10.392208 9.154387 31 C 8.942280 10.082102 10.176093 9.154749 7.887674 32 H 8.048590 8.503665 8.213337 7.426263 6.909844 33 H 9.089003 10.063253 10.127717 9.233036 8.166760 34 H 5.156328 6.042660 5.873920 4.757769 3.575239 35 H 6.798048 8.069636 8.394678 7.545856 6.169775 36 H 2.924925 4.245392 5.261082 5.279698 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327998 9.131625 8.763883 7.502350 6.511033 42 H 11.934467 12.946255 12.797311 11.611560 10.479517 43 H 11.012977 12.183735 12.307881 11.286806 10.016981 44 H 7.009431 8.170177 8.489768 7.732986 6.498207 45 H 5.364037 6.455482 6.741305 6.028952 4.846416 46 H 6.425891 7.411576 7.280912 6.125750 4.894318 47 H 6.780948 7.934578 8.076231 7.110912 5.798645 48 H 7.825970 8.926849 8.916366 7.805763 6.523890 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465449 6.248028 7.018903 7.073673 33 H 3.043403 3.535435 3.903472 3.882122 3.429782 34 H 3.199839 3.616747 5.002669 5.884052 5.639086 35 H 2.742730 4.021995 4.969540 5.021414 4.065669 36 H 7.287434 8.326978 9.605649 10.008367 9.166583 37 H 8.326514 9.166675 10.530572 11.147748 10.474238 38 H 10.060924 10.677049 12.063176 12.864127 12.365049 39 H 8.193320 8.272434 9.574423 10.688380 10.633585 40 H 5.932059 6.200069 7.551031 8.542397 8.354869 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989531 4.916486 4.968058 4.034071 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347720 3.694722 4.801084 5.517407 5.290673 47 H 4.007777 4.731273 5.657180 5.990694 5.435998 48 H 2.667941 3.178241 3.939108 4.281686 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972795 4.165045 0.000000 34 H 4.434555 4.961672 4.921666 0.000000 35 H 2.796334 7.125313 4.721920 3.516439 0.000000 36 H 7.805327 8.858808 8.519188 5.287647 5.201736 37 H 9.092679 8.513481 9.254301 5.685272 6.805140 38 H 11.009530 9.271906 10.903605 7.066630 8.938741 39 H 9.468717 7.461881 9.518686 5.038180 8.088739 40 H 7.144399 6.516389 7.579697 2.784604 5.628425 41 H 3.371822 5.125754 4.123382 3.185478 4.516186 42 H 3.388289 7.777641 4.644126 6.937029 6.028219 43 H 2.134511 7.867184 3.944005 6.556891 4.533768 44 H 2.798983 5.164916 2.695689 3.630445 2.580874 45 H 4.098876 4.603511 3.799220 2.525213 3.094384 46 H 4.288910 7.318324 6.175769 2.625871 3.062902 47 H 4.442383 8.544992 6.759651 3.896193 2.514972 48 H 3.112257 7.776641 5.646739 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305023 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294092 4.960020 4.302056 0.000000 40 H 4.753308 4.298054 4.959663 2.479336 0.000000 41 H 8.258016 8.867439 10.173449 7.452330 5.538407 42 H 11.070575 12.230837 13.938201 11.673717 9.567592 43 H 9.655052 11.096136 13.091492 11.582467 9.261802 44 H 5.956367 7.008678 8.972711 8.261500 6.070591 45 H 4.828827 5.473572 7.276880 6.600891 4.538057 46 H 5.804526 6.861498 8.438851 6.353901 4.009580 47 H 5.388517 6.969307 8.867975 7.527667 5.133027 48 H 6.710697 8.105678 9.918598 8.071356 5.681016 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505838 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523204 6.480505 6.127465 4.755517 4.377110 47 H 4.896285 6.911276 6.020666 4.916140 4.848292 48 H 3.518199 5.184326 4.622907 4.442629 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722536 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994385745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 0.000020 -0.000022 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 517. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 -0.000003038 -0.000001228 2 9 -0.000001010 -0.000001338 -0.000000305 3 9 0.000001130 0.000002978 0.000000932 4 8 0.000000643 0.000000929 0.000000148 5 7 -0.000002241 0.000001000 0.000001238 6 7 -0.000002030 0.000001137 0.000001114 7 7 -0.000002725 0.000002202 0.000001767 8 7 0.000000498 -0.000000814 -0.000000612 9 7 0.000001289 0.000001210 0.000000194 10 6 -0.000002931 0.000002595 0.000001723 11 6 -0.000002588 0.000000904 0.000001149 12 6 -0.000001250 -0.000000119 0.000000305 13 6 -0.000000303 -0.000000248 0.000000051 14 6 0.000000682 -0.000000877 -0.000000645 15 6 0.000001675 -0.000000921 -0.000000953 16 6 0.000000673 -0.000001749 -0.000000684 17 6 0.000000151 -0.000002760 -0.000001203 18 6 0.000000446 -0.000001543 -0.000000770 19 6 0.000000988 0.000000824 -0.000000222 20 6 0.000000567 -0.000000927 -0.000000658 21 6 0.000000157 -0.000001550 -0.000000580 22 6 0.000000281 -0.000000942 -0.000000512 23 6 0.000001096 0.000000091 -0.000000118 24 6 0.000001367 0.000000761 -0.000000072 25 6 0.000001352 0.000000143 -0.000000316 26 6 0.000000097 0.000000463 0.000000097 27 6 0.000000514 0.000001497 0.000000596 28 6 0.000000501 0.000002004 0.000000574 29 6 0.000000177 0.000001229 0.000000466 30 6 -0.000000448 0.000000134 0.000000267 31 6 -0.000000495 -0.000000186 -0.000000106 32 1 -0.000002902 0.000002976 0.000002105 33 1 -0.000002642 0.000000964 0.000001101 34 1 0.000000496 0.000000535 0.000000172 35 1 0.000000166 -0.000001738 -0.000000740 36 1 -0.000000050 -0.000003385 -0.000001439 37 1 -0.000000316 -0.000002419 -0.000000878 38 1 -0.000000035 -0.000001380 -0.000000575 39 1 0.000001875 0.000001600 0.000000104 40 1 0.000001608 0.000000565 -0.000000202 41 1 0.000000888 0.000002096 0.000000626 42 1 0.000000161 0.000001591 0.000000622 43 1 -0.000000814 -0.000000430 0.000000059 44 1 -0.000001928 -0.000000968 0.000000246 45 1 -0.000001519 -0.000000616 0.000000152 46 1 0.000002396 -0.000000194 -0.000000734 47 1 0.000002408 -0.000001644 -0.000001392 48 1 0.000002011 -0.000000640 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000068 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 90 DE= 3.27D-11 DEPred=-2.79D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00201 0.00287 0.00350 0.00706 Eigenvalues --- 0.00788 0.00999 0.01281 0.01478 0.01647 Eigenvalues --- 0.01734 0.01822 0.01919 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02205 Eigenvalues --- 0.02208 0.02213 0.02226 0.02234 0.02244 Eigenvalues --- 0.02267 0.02269 0.02289 0.02317 0.02400 Eigenvalues --- 0.02489 0.02696 0.02887 0.03652 0.04401 Eigenvalues --- 0.04782 0.04908 0.05149 0.05402 0.05554 Eigenvalues --- 0.05663 0.05990 0.06010 0.06673 0.07079 Eigenvalues --- 0.07951 0.08470 0.08697 0.09468 0.12796 Eigenvalues --- 0.14443 0.15593 0.15937 0.15967 0.15990 Eigenvalues --- 0.16001 0.16004 0.16005 0.16006 0.16015 Eigenvalues --- 0.16021 0.16028 0.16272 0.17566 0.17790 Eigenvalues --- 0.19008 0.19848 0.21799 0.21951 0.22095 Eigenvalues --- 0.22707 0.22945 0.23319 0.23691 0.24074 Eigenvalues --- 0.24643 0.24782 0.24890 0.24941 0.25091 Eigenvalues --- 0.25200 0.25582 0.25931 0.26230 0.27435 Eigenvalues --- 0.28565 0.29417 0.30120 0.30515 0.31229 Eigenvalues --- 0.33299 0.33920 0.34320 0.34513 0.34570 Eigenvalues --- 0.34648 0.34740 0.34969 0.35394 0.35492 Eigenvalues --- 0.35507 0.35530 0.35544 0.35581 0.35617 Eigenvalues --- 0.35830 0.35995 0.36216 0.36319 0.37574 Eigenvalues --- 0.39167 0.39409 0.40078 0.42525 0.42675 Eigenvalues --- 0.43114 0.43906 0.45827 0.46068 0.46552 Eigenvalues --- 0.46872 0.47040 0.47091 0.47452 0.47718 Eigenvalues --- 0.48036 0.49430 0.50332 0.50815 0.52466 Eigenvalues --- 0.53225 0.53616 0.54216 0.56152 0.59975 Eigenvalues --- 0.65013 0.68286 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-9.65715501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45627 0.54373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 -0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 -0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 0.00000 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D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 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=-3.158171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.946494 6.664016 2 9 0 -2.012783 10.802636 2.890067 3 9 0 2.348983 9.531853 -0.058557 4 8 0 1.107080 8.410637 4.440555 5 7 0 1.134660 11.169475 5.058023 6 7 0 2.181906 10.899857 5.862988 7 7 0 2.704186 12.552623 4.414237 8 7 0 -0.482830 7.355918 6.490465 9 7 0 3.712408 4.226366 12.040529 10 6 0 3.095875 11.753424 5.441929 11 6 0 1.464742 12.150882 4.199221 12 6 0 -0.086662 10.392500 5.137517 13 6 0 -0.045097 9.172602 4.181971 14 6 0 -1.330099 8.307377 4.365556 15 6 0 -1.303037 7.078778 3.446439 16 6 0 -1.462954 7.860286 5.798195 17 6 0 -2.194785 7.255431 8.035227 18 6 0 -0.875934 7.013134 7.769418 19 6 0 2.938021 4.699523 11.321376 20 6 0 0.107561 6.424895 8.696865 21 6 0 -0.142900 6.373000 10.074334 22 6 0 0.779659 5.805102 10.938673 23 6 0 1.975813 5.286792 10.428241 24 6 0 2.242433 5.340844 9.055912 25 6 0 1.310265 5.907827 8.199581 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174488 9.354236 1.964876 28 6 0 1.264603 9.844104 0.671036 29 6 0 0.284936 10.642508 0.103250 30 6 0 -0.831515 10.958381 0.871058 31 6 0 -0.921439 10.467670 2.162815 32 1 0 4.075748 11.805714 5.894774 33 1 0 0.778483 12.534906 3.456758 34 1 0 0.975849 7.977031 5.303244 35 1 0 -2.195568 8.927419 4.118249 36 1 0 -2.751340 7.050673 8.937688 37 1 0 -1.056959 6.793856 10.479180 38 1 0 0.584541 5.768047 12.004341 39 1 0 3.171487 4.937984 8.668716 40 1 0 1.505924 5.947245 7.134311 41 1 0 1.965217 8.737796 2.372434 42 1 0 0.398072 11.004593 -0.911449 43 1 0 -1.631134 11.579059 0.484339 44 1 0 -0.934598 11.038098 4.903025 45 1 0 -0.171760 10.052251 6.171082 46 1 0 -0.414837 6.478782 3.655062 47 1 0 -2.190662 6.464212 3.610626 48 1 0 -1.282585 7.385424 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827358 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455151 3.839401 5.507792 2.827227 0.000000 6 N 5.986265 5.142288 6.079806 3.061827 1.348105 7 N 7.641751 5.256933 5.408984 4.439312 2.188829 8 N 2.555538 5.213779 7.459460 2.800424 4.383079 9 N 9.343930 12.639466 13.281378 9.058447 10.178750 10 C 7.259319 5.789160 5.979011 4.016501 2.082005 11 C 6.584688 3.952826 5.076403 3.765050 1.345234 12 C 4.072737 2.988174 5.802781 2.416311 1.449702 13 C 4.022285 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723121 3.831502 5.624929 2.927589 5.027262 16 C 1.734242 4.173361 7.185161 2.958234 4.271555 17 C 1.717015 6.252077 9.557053 5.015823 5.938745 18 C 2.539577 6.281784 8.832962 4.119063 5.354374 19 C 8.188857 11.525859 12.377449 8.029347 9.183790 20 C 3.984578 7.574917 9.556912 4.801914 6.066889 21 C 4.696790 8.644758 10.902445 6.119957 7.057033 22 C 6.071796 9.876899 11.717103 7.008677 7.967720 23 C 6.755482 10.156648 11.319572 6.809221 8.009541 24 C 6.293523 9.271228 10.032419 5.658106 7.154244 25 C 4.977550 7.949386 9.077959 4.520577 6.130674 26 C 5.240615 2.369373 3.620390 2.355542 2.962335 27 C 6.417438 3.621123 2.346331 2.650266 3.586674 28 C 7.575647 4.072362 1.343759 4.035953 4.584664 29 C 7.801413 3.615453 2.349474 4.946654 5.054652 30 C 6.868303 2.344365 3.607595 4.794837 4.630451 31 C 5.548479 1.353561 4.062746 3.678909 3.619710 32 H 8.064184 6.863281 6.602599 4.738596 3.123292 33 H 6.733474 3.333626 4.882851 4.252697 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205785 35 H 2.834130 2.249062 6.201934 3.358337 4.123155 36 H 2.452944 7.155167 10.634941 6.079564 6.864206 37 H 4.417865 8.635888 11.407934 6.615288 7.303299 38 H 6.771312 10.731411 12.759036 8.029146 8.816428 39 H 7.120635 9.729521 9.896738 5.847943 7.484467 40 H 4.918394 7.346409 8.080687 3.672015 5.632096 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833872 4.506055 2.588907 5.989595 6.017004 43 H 7.290963 2.556563 4.508561 5.760934 5.360593 44 H 4.095611 2.295632 6.137424 3.359446 2.079209 45 H 3.531136 3.836340 6.740427 2.706483 2.047883 46 H 4.207346 4.672725 5.545350 2.581723 5.135352 47 H 3.480956 4.401451 6.594065 3.918221 5.940726 48 H 4.619050 3.528794 4.881745 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478175 6.439995 0.000000 9 N 9.221710 11.335934 7.628717 0.000000 10 C 1.319547 1.359518 5.765814 10.028870 0.000000 11 C 2.201706 1.320549 5.659904 11.372602 2.088753 12 C 2.435184 3.602513 3.347872 10.005284 3.474669 13 C 3.281581 4.363147 2.970033 10.017037 4.256036 14 C 4.614914 5.856615 2.477575 10.049216 5.711660 15 C 5.708343 6.852550 3.164750 10.351296 6.721958 16 C 4.746388 6.426385 1.301641 8.885746 6.005528 17 C 6.095563 8.072901 2.308068 7.753232 7.412706 18 C 5.300139 7.400029 1.381214 6.860128 6.607784 19 C 8.295171 10.461091 6.488171 1.157900 9.184244 20 C 5.688502 7.914064 2.466488 5.385958 6.922272 21 C 6.605497 8.850443 3.731728 4.830876 7.803704 22 C 7.327032 9.581289 4.877034 3.508207 8.423870 23 C 7.238129 9.459972 5.082547 2.596101 8.242280 24 C 6.411010 8.588836 4.250776 3.508679 7.410156 25 C 5.580304 7.773362 2.869361 4.832234 6.705524 26 C 3.969620 4.256903 4.434583 11.373163 4.567136 27 C 4.312669 4.309179 5.217368 11.586841 4.640875 28 C 5.377028 4.839425 6.565847 12.915731 5.455317 29 C 6.069540 5.299616 7.224103 13.979023 6.134901 30 C 5.831252 5.253276 6.684090 13.810299 6.078597 31 C 4.848589 4.749851 5.348264 12.569632 5.342711 32 H 2.099577 2.151986 6.398137 9.764673 1.080719 33 H 3.230004 2.150677 6.133206 12.301255 3.149908 34 H 3.211044 4.971270 1.980661 8.182130 4.333000 35 H 5.108513 6.102238 3.321220 10.943794 6.143110 36 H 6.971866 8.971946 3.350852 7.706126 8.278050 37 H 6.975581 9.170231 4.068831 5.637081 8.198612 38 H 8.161083 10.398704 5.836390 3.487354 9.230211 39 H 6.662981 8.735084 4.893384 3.488284 7.541093 40 H 5.157673 7.243318 2.520722 5.648095 6.253305 41 H 4.111622 4.389527 4.986051 10.811001 4.449067 42 H 7.006142 6.006454 8.299226 14.989427 6.942932 43 H 6.628005 5.931857 7.431492 14.702417 6.852205 44 H 3.263930 3.971580 4.035159 10.905885 4.128779 45 H 2.520536 4.196359 2.732943 9.136635 3.755408 46 H 5.582465 6.869949 2.968754 9.613719 6.583300 47 H 6.623249 7.853284 3.464867 10.531736 7.699150 48 H 6.029778 6.830697 4.169719 11.309412 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755138 2.547508 1.559983 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956820 2.518863 1.506650 2.483361 17 C 7.216129 4.762573 4.810850 3.914174 4.677969 18 C 6.679934 4.355452 4.268883 3.669823 4.344522 19 C 10.412416 8.933018 8.937479 8.922830 9.255380 20 C 7.406597 5.333720 5.287481 4.936683 5.475793 21 C 8.395558 6.366451 6.524360 6.143403 6.765577 22 C 9.282159 7.446350 7.594293 7.342909 7.879939 23 C 9.283190 7.636348 7.628858 7.537183 7.918814 24 C 8.400527 6.804243 6.608363 6.600207 6.859807 25 C 7.416366 5.607132 5.351350 5.237280 5.549129 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591347 3.568493 2.536906 3.623829 3.675713 28 C 4.220115 4.698522 3.806954 4.769013 4.684300 29 C 4.521517 5.054151 4.348047 5.121370 5.137971 30 C 4.215628 4.367803 3.843125 4.414513 4.680410 31 C 3.560058 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181538 6.618160 7.567667 33 H 1.081516 2.857155 3.536850 4.810825 5.839706 34 H 4.344988 2.644029 1.931056 2.511132 3.073744 35 H 4.878026 2.762762 2.165341 1.093001 2.159957 36 H 8.138830 5.719232 5.868830 4.950113 5.679100 37 H 8.631025 6.513453 6.807139 6.304106 7.042811 38 H 10.121030 8.305983 8.554350 8.274363 8.861075 39 H 8.655360 7.268882 6.957678 7.080555 7.202536 40 H 6.863058 5.126774 4.639494 4.612944 4.771899 41 H 3.903432 3.820202 2.739498 3.875165 3.819334 42 H 5.345158 6.099149 5.430978 6.173195 6.107126 43 H 4.869474 5.044342 4.688180 5.085113 5.397612 44 H 2.736871 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000137 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722257 1.400410 26 C 3.861040 6.236402 5.759128 10.320605 6.778021 27 C 4.886954 7.253009 6.586174 10.598137 7.418830 28 C 6.137007 8.538144 7.936203 11.945576 8.800208 29 C 6.574822 8.974273 8.560964 12.969360 9.574442 30 C 5.854365 8.178977 7.946969 12.751151 9.092723 31 C 4.506403 6.813597 6.585581 11.491135 7.752204 32 H 6.800952 8.037798 7.141587 9.013345 7.249237 33 H 5.688448 7.594443 7.199035 11.309689 8.077196 34 H 2.491259 4.247041 3.231131 7.128119 3.831411 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936478 37 H 4.818063 2.735070 2.724640 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181243 6.338299 9.865981 6.985616 42 H 7.639987 10.041023 9.639102 13.994544 10.647898 43 H 6.488037 8.719368 8.630780 13.625218 9.850586 44 H 3.343498 5.070240 4.941658 9.816819 6.063081 45 H 2.571174 3.922992 3.505248 8.052823 4.428917 46 H 2.756832 4.791372 4.174454 8.554519 5.069080 47 H 2.695188 4.494791 4.396064 9.427258 5.581505 48 H 3.437663 5.711770 5.399372 10.229831 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087099 9.049370 7.956415 6.741352 27 C 8.739942 9.658223 9.424159 8.217701 7.125147 28 C 10.121840 11.044142 10.792496 9.567740 8.495608 29 C 10.855149 11.876516 11.753646 10.587237 9.434993 30 C 10.305348 11.424055 11.462450 10.392194 9.154374 31 C 8.942291 10.082110 10.176091 9.154736 7.887662 32 H 8.048608 8.503673 8.213306 7.426195 6.909783 33 H 9.089024 10.063266 10.127702 9.232995 8.166722 34 H 5.156337 6.042667 5.873917 4.757754 3.575221 35 H 6.798049 8.069636 8.394677 7.545853 6.169771 36 H 2.924921 4.245390 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328006 9.131632 8.763879 7.502333 6.511016 42 H 11.934477 12.946262 12.797308 11.611546 10.479503 43 H 11.012988 12.183743 12.307879 11.286793 10.016969 44 H 7.009448 8.170187 8.489760 7.732961 6.498182 45 H 5.364056 6.455493 6.741296 6.028923 4.846385 46 H 6.425900 7.411589 7.280934 6.125779 4.894346 47 H 6.780942 7.934577 8.076244 7.110937 5.798669 48 H 7.825974 8.926857 8.916383 7.805785 6.523910 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248031 7.018907 7.073678 33 H 3.043394 3.535420 3.903457 3.882110 3.429777 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021419 4.065672 36 H 7.287442 8.326982 9.605654 10.008374 9.166593 37 H 8.326535 9.166694 10.530591 11.147768 10.474259 38 H 10.060937 10.677062 12.063189 12.864141 12.365063 39 H 8.193297 8.272409 9.574398 10.688357 10.633563 40 H 5.932032 6.200040 7.551005 8.542373 8.354846 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347713 3.694715 4.801075 5.517397 5.290662 47 H 4.007778 4.731275 5.657182 5.990695 5.435997 48 H 2.667942 3.178248 3.939112 4.281685 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961662 4.921656 0.000000 35 H 2.796336 7.125309 4.721919 3.516439 0.000000 36 H 7.805338 8.858830 8.519217 5.287651 5.201736 37 H 9.092700 8.513529 9.254346 5.685290 6.805143 38 H 11.009544 9.271934 10.903632 7.066642 8.938742 39 H 9.468696 7.461780 9.518624 5.038157 8.088734 40 H 7.144375 6.516296 7.579634 2.784567 5.628421 41 H 3.371822 5.125753 4.123365 3.185477 4.516189 42 H 3.388289 7.777645 4.644115 6.937029 6.028224 43 H 2.134511 7.867189 3.944004 6.556891 4.533771 44 H 2.798984 5.164916 2.695695 3.630443 2.580869 45 H 4.098877 4.603509 3.799223 2.525210 3.094377 46 H 4.288901 7.318324 6.175757 2.625883 3.062902 47 H 4.442381 8.544990 6.759647 3.896200 2.514974 48 H 3.112250 7.776647 5.646731 3.726850 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867457 10.173462 7.452303 5.538375 42 H 11.070582 12.230857 13.938215 11.673694 9.567568 43 H 9.655064 11.096157 13.091506 11.582446 9.261781 44 H 5.956393 7.008714 8.972732 8.261461 6.070549 45 H 4.828852 5.473611 7.276902 6.600848 4.538007 46 H 5.804519 6.861500 8.438860 6.353936 4.009617 47 H 5.388496 6.969289 8.867968 7.527701 5.133065 48 H 6.710686 8.105677 9.918604 8.071384 5.681043 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523200 6.480494 6.127454 4.755515 4.377113 47 H 4.896288 6.911278 6.020664 4.916139 4.848291 48 H 3.518209 5.184324 4.622898 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994909387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000001 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3365 3306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2394 70. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000196 -0.000002998 -0.000001296 2 9 -0.000000987 -0.000001339 -0.000000287 3 9 0.000001106 0.000003009 0.000000935 4 8 0.000000467 0.000000903 0.000000208 5 7 -0.000002096 0.000000842 0.000000790 6 7 -0.000001957 0.000001323 0.000001322 7 7 -0.000003142 0.000002209 0.000001878 8 7 0.000000629 -0.000000985 -0.000000681 9 7 0.000001315 0.000001157 0.000000189 10 6 -0.000002664 0.000002358 0.000001700 11 6 -0.000002473 0.000001329 0.000001187 12 6 -0.000001590 -0.000000350 0.000000301 13 6 -0.000000092 -0.000000038 -0.000000005 14 6 0.000000571 -0.000001150 -0.000000568 15 6 0.000001889 -0.000000870 -0.000000936 16 6 0.000000287 -0.000001482 -0.000000908 17 6 0.000000189 -0.000002687 -0.000001245 18 6 0.000000344 -0.000001613 -0.000000479 19 6 0.000000872 0.000000936 -0.000000257 20 6 0.000000640 -0.000000952 -0.000000658 21 6 0.000000225 -0.000001496 -0.000000629 22 6 0.000000527 -0.000000988 -0.000000550 23 6 0.000001015 0.000000114 -0.000000134 24 6 0.000001347 0.000000652 0.000000084 25 6 0.000001245 0.000000101 -0.000000258 26 6 0.000000022 0.000000418 0.000000177 27 6 0.000000528 0.000001553 0.000000505 28 6 0.000000563 0.000001917 0.000000691 29 6 0.000000139 0.000001252 0.000000459 30 6 -0.000000436 0.000000146 0.000000174 31 6 -0.000000479 -0.000000254 0.000000075 32 1 -0.000002891 0.000002998 0.000002105 33 1 -0.000002606 0.000000818 0.000001170 34 1 0.000000503 0.000000562 0.000000102 35 1 0.000000148 -0.000001774 -0.000000769 36 1 0.000000013 -0.000003381 -0.000001428 37 1 -0.000000313 -0.000002308 -0.000000891 38 1 0.000000010 -0.000001312 -0.000000612 39 1 0.000001803 0.000001543 0.000000100 40 1 0.000001546 0.000000525 -0.000000250 41 1 0.000000895 0.000002111 0.000000613 42 1 0.000000154 0.000001590 0.000000618 43 1 -0.000000811 -0.000000438 0.000000040 44 1 -0.000001882 -0.000000923 0.000000186 45 1 -0.000001483 -0.000000579 0.000000205 46 1 0.000002329 -0.000000185 -0.000000754 47 1 0.000002367 -0.000001649 -0.000001385 48 1 0.000002013 -0.000000615 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000095 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 91 DE= 1.68D-11 DEPred=-3.16D-11 R=-5.33D-01 Trust test=-5.33D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00254 0.00346 0.00499 0.00709 Eigenvalues --- 0.00772 0.01023 0.01280 0.01409 0.01648 Eigenvalues --- 0.01731 0.01820 0.01921 0.02099 0.02109 Eigenvalues --- 0.02152 0.02161 0.02193 0.02197 0.02204 Eigenvalues --- 0.02211 0.02213 0.02227 0.02234 0.02242 Eigenvalues --- 0.02267 0.02267 0.02285 0.02314 0.02407 Eigenvalues --- 0.02491 0.02699 0.02887 0.03606 0.04406 Eigenvalues --- 0.04760 0.04969 0.05111 0.05444 0.05555 Eigenvalues --- 0.05662 0.05900 0.05980 0.06694 0.07050 Eigenvalues --- 0.07967 0.08489 0.08701 0.09439 0.12776 Eigenvalues --- 0.14297 0.15569 0.15876 0.15965 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16014 Eigenvalues --- 0.16018 0.16034 0.16244 0.17562 0.17741 Eigenvalues --- 0.19080 0.19641 0.21712 0.22002 0.22145 Eigenvalues --- 0.22928 0.22977 0.23468 0.23668 0.24111 Eigenvalues --- 0.24636 0.24809 0.24880 0.24942 0.25072 Eigenvalues --- 0.25236 0.25496 0.25937 0.26152 0.27331 Eigenvalues --- 0.28654 0.29438 0.30132 0.30407 0.31120 Eigenvalues --- 0.33307 0.33911 0.34294 0.34514 0.34557 Eigenvalues --- 0.34639 0.34724 0.34937 0.35384 0.35491 Eigenvalues --- 0.35500 0.35517 0.35544 0.35582 0.35604 Eigenvalues --- 0.35823 0.35999 0.36173 0.36354 0.37399 Eigenvalues --- 0.39181 0.39269 0.40114 0.42523 0.42651 Eigenvalues --- 0.43090 0.43884 0.45825 0.46025 0.46511 Eigenvalues --- 0.46760 0.46956 0.47115 0.47440 0.47705 Eigenvalues --- 0.48036 0.49208 0.50212 0.50345 0.52729 Eigenvalues --- 0.53216 0.53622 0.54220 0.56160 0.60040 Eigenvalues --- 0.64950 0.68269 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.88230036D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40952 0.59048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.988065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.946516 6.664023 2 9 0 -2.012784 10.802627 2.890064 3 9 0 2.348992 9.531859 -0.058552 4 8 0 1.107086 8.410642 4.440559 5 7 0 1.134652 11.169487 5.058016 6 7 0 2.181905 10.899877 5.862975 7 7 0 2.704161 12.552652 4.414226 8 7 0 -0.482827 7.355912 6.490466 9 7 0 3.712394 4.226331 12.040526 10 6 0 3.095863 11.753454 5.441914 11 6 0 1.464720 12.150898 4.199214 12 6 0 -0.086664 10.392501 5.137518 13 6 0 -0.045093 9.172603 4.181973 14 6 0 -1.330092 8.307374 4.365557 15 6 0 -1.303023 7.078772 3.446444 16 6 0 -1.462949 7.860288 5.798197 17 6 0 -2.194778 7.255451 8.035235 18 6 0 -0.875930 7.013139 7.769422 19 6 0 2.938010 4.699495 11.321374 20 6 0 0.107561 6.424891 8.696867 21 6 0 -0.142891 6.373013 10.074339 22 6 0 0.779664 5.805108 10.938676 23 6 0 1.975806 5.286772 10.428240 24 6 0 2.242417 5.340808 9.055909 25 6 0 1.310253 5.907799 8.199580 26 6 0 0.060308 9.664762 2.743498 27 6 0 1.174495 9.354240 1.964879 28 6 0 1.264609 9.844107 0.671039 29 6 0 0.284939 10.642505 0.103250 30 6 0 -0.831514 10.958375 0.871057 31 6 0 -0.921438 10.467664 2.162814 32 1 0 4.075737 11.805753 5.894754 33 1 0 0.778454 12.534917 3.456755 34 1 0 0.975855 7.977033 5.303247 35 1 0 -2.195563 8.927412 4.118245 36 1 0 -2.751331 7.050702 8.937698 37 1 0 -1.056940 6.793889 10.479187 38 1 0 0.584554 5.768065 12.004346 39 1 0 3.171461 4.937928 8.668710 40 1 0 1.505905 5.947204 7.134307 41 1 0 1.965226 8.737804 2.372439 42 1 0 0.398076 11.004590 -0.911449 43 1 0 -1.631134 11.579049 0.484335 44 1 0 -0.934606 11.038092 4.903029 45 1 0 -0.171753 10.052252 6.171083 46 1 0 -0.414822 6.478779 3.655073 47 1 0 -2.190647 6.464204 3.610629 48 1 0 -1.282568 7.385415 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827346 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455136 3.839395 5.507787 2.827231 0.000000 6 N 5.986257 5.142283 6.079792 3.061828 1.348105 7 N 7.641735 5.256921 5.408981 4.439322 2.188829 8 N 2.555538 5.213780 7.459463 2.800428 4.383092 9 N 9.343929 12.639473 13.281385 9.058454 10.178782 10 C 7.259309 5.789152 5.978999 4.016508 2.082005 11 C 6.584668 3.952815 5.076404 3.765058 1.345234 12 C 4.072720 2.988175 5.802781 2.416310 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723131 3.831503 5.624931 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958235 4.271556 17 C 1.717015 6.252069 9.557053 5.015822 5.938738 18 C 2.539577 6.281783 8.832964 4.119065 5.354380 19 C 8.188857 11.525866 12.377456 8.029353 9.183820 20 C 3.984578 7.574919 9.556915 4.801918 6.066905 21 C 4.696791 8.644755 10.902443 6.119955 7.057036 22 C 6.071796 9.876899 11.717103 7.008676 7.967731 23 C 6.755482 10.156653 11.319578 6.809226 8.009567 24 C 6.293522 9.271238 10.032431 5.658119 7.154284 25 C 4.977549 7.949395 9.077970 4.520590 6.130710 26 C 5.240609 2.369373 3.620390 2.355542 2.962331 27 C 6.417435 3.621123 2.346331 2.650266 3.586671 28 C 7.575644 4.072362 1.343759 4.035953 4.584659 29 C 7.801408 3.615453 2.349474 4.946654 5.054645 30 C 6.868296 2.344365 3.607594 4.794837 4.630444 31 C 5.548470 1.353561 4.062746 3.678909 3.619704 32 H 8.064177 6.863273 6.602582 4.738602 3.123291 33 H 6.733449 3.333613 4.882861 4.252706 2.134318 34 H 4.167511 4.768584 5.749076 0.974407 3.205794 35 H 2.834128 2.249060 6.201933 3.358337 4.123154 36 H 2.452944 7.155158 10.634941 6.079563 6.864196 37 H 4.417866 8.635880 11.407927 6.615280 7.303289 38 H 6.771312 10.731408 12.759032 8.029142 8.816431 39 H 7.120634 9.729534 9.896755 5.847961 7.484519 40 H 4.918392 7.346422 8.080704 3.672039 5.632145 41 H 6.582735 4.511761 2.586023 2.262866 3.716889 42 H 8.833867 4.506055 2.588907 5.989595 6.016997 43 H 7.290954 2.556563 4.508561 5.760934 5.360585 44 H 4.095583 2.295635 6.137429 3.359446 2.079209 45 H 3.531123 3.836345 6.740424 2.706479 2.047883 46 H 4.207356 4.672727 5.545356 2.581722 5.135354 47 H 3.480973 4.401450 6.594067 3.918220 5.940726 48 H 4.619060 3.528798 4.881745 3.306429 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478195 6.440013 0.000000 9 N 9.221754 11.335987 7.628717 0.000000 10 C 1.319548 1.359518 5.765836 10.028927 0.000000 11 C 2.201706 1.320549 5.659917 11.372641 2.088753 12 C 2.435184 3.602513 3.347878 10.005299 3.474669 13 C 3.281580 4.363149 2.970036 10.017044 4.256037 14 C 4.614917 5.856616 2.477574 10.049215 5.711663 15 C 5.708344 6.852553 3.164742 10.351283 6.721960 16 C 4.746394 6.426388 1.301641 8.885746 6.005535 17 C 6.095565 8.072896 2.308068 7.753231 7.412707 18 C 5.300154 7.400040 1.381214 6.860127 6.607801 19 C 8.295213 10.461140 6.488170 1.157900 9.184297 20 C 5.688527 7.914088 2.466488 5.385958 6.922301 21 C 6.605509 8.850453 3.731728 4.830875 7.803719 22 C 7.327052 9.581309 4.877033 3.508206 8.423895 23 C 7.238167 9.460014 5.082547 2.596100 8.242327 24 C 6.411063 8.588895 4.250776 3.508679 7.410220 25 C 5.580353 7.773413 2.869362 4.832234 6.705580 26 C 3.969612 4.256900 4.434586 11.373170 4.567130 27 C 4.312658 4.309178 5.217371 11.586847 4.640868 28 C 5.377015 4.839419 6.565849 12.915738 5.455305 29 C 6.069526 5.299604 7.224105 13.979030 6.134886 30 C 5.831241 5.253262 6.684092 13.810306 6.078583 31 C 4.848581 4.749841 5.348266 12.569639 5.342701 32 H 2.099577 2.151986 6.398161 9.764741 1.080719 33 H 3.230004 2.150677 6.133214 12.301289 3.149908 34 H 3.211054 4.971286 1.980665 8.182135 4.333015 35 H 5.108515 6.102234 3.321221 10.943795 6.143110 36 H 6.971865 8.971937 3.350852 7.706124 8.278048 37 H 6.975577 9.170223 4.068830 5.637081 8.198609 38 H 8.161094 10.398715 5.836389 3.487354 9.230226 39 H 6.663047 8.735160 4.893385 3.488283 7.541175 40 H 5.157735 7.243384 2.520724 5.648095 6.253376 41 H 4.111612 4.389531 4.986054 10.811008 4.449064 42 H 7.006128 6.006441 8.299228 14.989435 6.942915 43 H 6.627994 5.931840 7.431494 14.702425 6.852190 44 H 3.263930 3.971579 4.035159 10.905896 4.128779 45 H 2.520537 4.196359 2.732951 9.136647 3.755408 46 H 5.582467 6.869956 2.968744 9.613702 6.583305 47 H 6.623252 7.853286 3.464860 10.531720 7.699153 48 H 6.029775 6.830696 4.169713 11.309399 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547508 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483362 17 C 7.216120 4.762562 4.810846 3.914174 4.677974 18 C 6.679940 4.355451 4.268883 3.669823 4.344519 19 C 10.412452 8.933032 8.937486 8.922829 9.255368 20 C 7.406613 5.333725 5.287484 4.936682 5.475787 21 C 8.395562 6.366447 6.524358 6.143402 6.765574 22 C 9.282171 7.446351 7.594293 7.342908 7.879933 23 C 9.283221 7.636360 7.628864 7.537182 7.918804 24 C 8.400573 6.804264 6.608374 6.600207 6.859793 25 C 7.416405 5.607152 5.351362 5.237281 5.549115 26 C 3.205052 2.506499 1.523988 2.531164 3.006684 27 C 3.591348 3.568493 2.536906 3.623829 3.675715 28 C 4.220113 4.698522 3.806954 4.769013 4.684302 29 C 4.521510 5.054151 4.348047 5.121370 5.137973 30 C 4.215618 4.367803 3.843125 4.414513 4.680413 31 C 3.560049 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181539 6.618164 7.567670 33 H 1.081516 2.857155 3.536853 4.810822 5.839706 34 H 4.345000 2.644031 1.931056 2.511131 3.073739 35 H 4.878022 2.762763 2.165341 1.093001 2.159957 36 H 8.138816 5.719218 5.868825 4.950113 5.679107 37 H 8.631013 6.513439 6.807130 6.304104 7.042811 38 H 10.121034 8.305978 8.554347 8.274361 8.861071 39 H 8.655420 7.268911 6.957694 7.080556 7.202519 40 H 6.863111 5.126804 4.639513 4.612945 4.771882 41 H 3.903438 3.820201 2.739498 3.875166 3.819335 42 H 5.345150 6.099149 5.430978 6.173195 6.107128 43 H 4.869461 5.044342 4.688180 5.085112 5.397614 44 H 2.736870 1.091228 2.188882 2.811069 4.234807 45 H 3.312194 1.091452 2.178620 2.765190 4.188677 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455089 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236399 5.759128 10.320611 6.778023 27 C 4.886955 7.253008 6.586176 10.598143 7.418833 28 C 6.137008 8.538143 7.936204 11.945583 8.800211 29 C 6.574821 8.974270 8.560964 12.969366 9.574444 30 C 5.854363 8.178972 7.946968 12.751158 9.092725 31 C 4.506402 6.813592 6.585580 11.491142 7.752206 32 H 6.800961 8.037803 7.141607 9.013409 7.249272 33 H 5.688444 7.594428 7.199036 11.309719 8.077207 34 H 2.491259 4.247041 3.231133 7.128125 3.831415 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735072 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027187 2.685652 4.597742 2.150615 41 H 4.925265 7.181244 6.338301 9.865987 6.985619 42 H 7.639987 10.041020 9.639102 13.994551 10.647900 43 H 6.488035 8.719362 8.630779 13.625225 9.850588 44 H 3.343488 5.070219 4.941650 9.816829 6.063080 45 H 2.571175 3.922982 3.505248 8.052834 4.428922 46 H 2.756831 4.791376 4.174450 8.554503 5.069071 47 H 2.695190 4.494800 4.396062 9.427243 5.581498 48 H 3.437664 5.711774 5.399369 10.229818 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038540 9.087098 9.049375 7.956426 6.741362 27 C 8.739940 9.658222 9.424164 8.217712 7.125158 28 C 10.121838 11.044142 10.792501 9.567751 8.495618 29 C 10.855147 11.876516 11.753652 10.587248 9.435002 30 C 10.305346 11.424055 11.462455 10.392205 9.154383 31 C 8.942289 10.082110 10.176096 9.154747 7.887671 32 H 8.048628 8.503705 8.213362 7.426269 6.909847 33 H 9.089023 10.063273 10.127727 9.233034 8.166755 34 H 5.156335 6.042666 5.873922 4.757766 3.575234 35 H 6.798049 8.069637 8.394678 7.545854 6.169773 36 H 2.924923 4.245391 5.261083 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328004 9.131631 8.763884 7.502345 6.511028 42 H 11.934474 12.946262 12.797313 11.611556 10.479513 43 H 11.012985 12.183743 12.307884 11.286803 10.016977 44 H 7.009438 8.170183 8.489767 7.732977 6.498196 45 H 5.364051 6.455492 6.741305 6.028942 4.846404 46 H 6.425894 7.411580 7.280919 6.125760 4.894328 47 H 6.780941 7.934572 8.076230 7.110918 5.798651 48 H 7.825971 8.926851 8.916372 7.805771 6.523897 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535154 5.465440 6.248016 7.018890 7.073662 33 H 3.043396 3.535428 3.903463 3.882110 3.429770 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021417 4.065670 36 H 7.287438 8.326980 9.605652 10.008370 9.166587 37 H 8.326527 9.166686 10.530584 11.147761 10.474251 38 H 10.060934 10.677058 12.063186 12.864137 12.365060 39 H 8.193313 8.272426 9.574415 10.688373 10.633578 40 H 5.932049 6.200058 7.551021 8.542388 8.354860 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968064 4.034078 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347717 3.694720 4.801081 5.517402 5.290667 47 H 4.007778 4.731276 5.657184 5.990696 5.435998 48 H 2.667943 3.178248 3.939113 4.281687 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378841 0.000000 33 H 2.972784 4.165044 0.000000 34 H 4.434555 4.961678 4.921667 0.000000 35 H 2.796334 7.125310 4.721911 3.516439 0.000000 36 H 7.805332 8.858831 8.519198 5.287651 5.201735 37 H 9.092692 8.513530 9.254330 5.685284 6.805143 38 H 11.009541 9.271955 10.903632 7.066639 8.938742 39 H 9.468711 7.461874 9.518676 5.038173 8.088737 40 H 7.144390 6.516374 7.579679 2.784590 5.628423 41 H 3.371822 5.125746 4.123377 3.185477 4.516188 42 H 3.388289 7.777625 4.644114 6.937029 6.028222 43 H 2.134511 7.867173 3.943993 6.556891 4.533769 44 H 2.798989 5.164916 2.695694 3.630443 2.580866 45 H 4.098880 4.603510 3.799222 2.525209 3.094385 46 H 4.288905 7.318330 6.175763 2.625877 3.062902 47 H 4.442382 8.544995 6.759644 3.896196 2.514973 48 H 3.112253 7.776645 5.646731 3.726844 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479336 0.000000 41 H 8.258018 8.867450 10.173458 7.452321 5.538395 42 H 11.070578 12.230849 13.938211 11.673710 9.567583 43 H 9.655056 11.096149 13.091503 11.582461 9.261794 44 H 5.956369 7.008693 8.972722 8.261485 6.070572 45 H 4.828839 5.473596 7.276896 6.600874 4.538035 46 H 5.804525 6.861498 8.438853 6.353913 4.009594 47 H 5.388508 6.969295 8.867967 7.527676 5.133040 48 H 6.710692 8.105677 9.918599 8.071366 5.681026 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505845 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523205 6.480500 6.127458 4.755513 4.377111 47 H 4.896289 6.911279 6.020665 4.916136 4.848293 48 H 3.518208 5.184327 4.622902 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991537654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000008 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 990. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 990. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000037 -0.000003068 -0.000001283 2 9 -0.000000969 -0.000001295 -0.000000246 3 9 0.000001098 0.000002993 0.000000947 4 8 0.000000445 0.000000880 0.000000263 5 7 -0.000001956 0.000000553 0.000000816 6 7 -0.000002275 0.000001741 0.000001388 7 7 -0.000002870 0.000002184 0.000001799 8 7 0.000000588 -0.000000840 -0.000000594 9 7 0.000001286 0.000001229 0.000000141 10 6 -0.000002550 0.000002155 0.000001613 11 6 -0.000002742 0.000001360 0.000001432 12 6 -0.000001393 -0.000000261 0.000000230 13 6 -0.000000168 -0.000000062 0.000000013 14 6 0.000000560 -0.000001073 -0.000000646 15 6 0.000001911 -0.000000877 -0.000000915 16 6 0.000000641 -0.000001629 -0.000000722 17 6 0.000000163 -0.000002730 -0.000001193 18 6 0.000000452 -0.000001557 -0.000000854 19 6 0.000001075 0.000000759 -0.000000037 20 6 0.000000614 -0.000000979 -0.000000609 21 6 0.000000164 -0.000001543 -0.000000644 22 6 0.000000363 -0.000000984 -0.000000511 23 6 0.000000996 0.000000153 -0.000000206 24 6 0.000001402 0.000000732 -0.000000043 25 6 0.000001224 0.000000176 -0.000000300 26 6 -0.000000028 0.000000393 0.000000191 27 6 0.000000529 0.000001544 0.000000510 28 6 0.000000549 0.000001948 0.000000626 29 6 0.000000127 0.000001242 0.000000509 30 6 -0.000000423 0.000000138 0.000000188 31 6 -0.000000473 -0.000000268 0.000000018 32 1 -0.000002865 0.000002998 0.000002100 33 1 -0.000002643 0.000000863 0.000001101 34 1 0.000000484 0.000000561 0.000000078 35 1 0.000000138 -0.000001766 -0.000000781 36 1 -0.000000009 -0.000003388 -0.000001429 37 1 -0.000000331 -0.000002383 -0.000000909 38 1 -0.000000014 -0.000001379 -0.000000589 39 1 0.000001854 0.000001610 0.000000118 40 1 0.000001563 0.000000587 -0.000000208 41 1 0.000000904 0.000002090 0.000000610 42 1 0.000000158 0.000001592 0.000000622 43 1 -0.000000792 -0.000000432 0.000000049 44 1 -0.000001900 -0.000000902 0.000000140 45 1 -0.000001530 -0.000000624 0.000000175 46 1 0.000002327 -0.000000186 -0.000000749 47 1 0.000002348 -0.000001659 -0.000001373 48 1 0.000002005 -0.000000596 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001287 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 0.000000045 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 92 DE= -2.41D-11 DEPred=-2.99D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00205 0.00286 0.00357 0.00707 Eigenvalues --- 0.00787 0.00999 0.01271 0.01479 0.01644 Eigenvalues --- 0.01745 0.01825 0.01919 0.02097 0.02103 Eigenvalues --- 0.02151 0.02160 0.02195 0.02196 0.02205 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02268 0.02293 0.02318 0.02399 Eigenvalues --- 0.02490 0.02697 0.02906 0.03623 0.04394 Eigenvalues --- 0.04794 0.04905 0.05169 0.05407 0.05553 Eigenvalues --- 0.05663 0.05987 0.06010 0.06698 0.07072 Eigenvalues --- 0.07966 0.08471 0.08746 0.09461 0.12744 Eigenvalues --- 0.14312 0.15551 0.15948 0.15969 0.15989 Eigenvalues --- 0.15992 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16032 0.16289 0.17449 0.17810 Eigenvalues --- 0.19014 0.19780 0.21809 0.21866 0.22044 Eigenvalues --- 0.22771 0.22950 0.23301 0.23668 0.24063 Eigenvalues --- 0.24648 0.24786 0.24899 0.24921 0.25091 Eigenvalues --- 0.25234 0.25571 0.25935 0.26255 0.26852 Eigenvalues --- 0.28695 0.29427 0.30099 0.30426 0.31156 Eigenvalues --- 0.33331 0.33887 0.34372 0.34504 0.34583 Eigenvalues --- 0.34644 0.34713 0.34969 0.35392 0.35491 Eigenvalues --- 0.35505 0.35526 0.35544 0.35583 0.35605 Eigenvalues --- 0.35830 0.35997 0.36203 0.36376 0.37712 Eigenvalues --- 0.39032 0.39307 0.40132 0.42522 0.42685 Eigenvalues --- 0.43012 0.43871 0.45825 0.46034 0.46569 Eigenvalues --- 0.46663 0.46983 0.47130 0.47451 0.47720 Eigenvalues --- 0.48039 0.49211 0.50374 0.50741 0.52559 Eigenvalues --- 0.53103 0.53607 0.54211 0.56115 0.60018 Eigenvalues --- 0.65102 0.68373 1.29808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.18062906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65610 0.34390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 -0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 -0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 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2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 0.00000 -0.00000 0.00000 0.00000 2.09743 A77 2.12332 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 -0.00000 -0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 -0.00000 -0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 -0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 -0.00000 -0.00000 0.00000 -0.00000 3.12099 D3 0.00719 0.00000 -0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 -0.00000 -0.00000 -0.00000 -3.11246 D5 1.23395 0.00000 -0.00000 0.00000 -0.00000 1.23395 D6 -0.88609 -0.00000 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D115 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000008 0.000004 NO Predicted change in Energy=-7.420161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946507 6.664019 2 9 0 -2.012783 10.802631 2.890064 3 9 0 2.348988 9.531856 -0.058555 4 8 0 1.107083 8.410640 4.440557 5 7 0 1.134654 11.169480 5.058022 6 7 0 2.181902 10.899867 5.862986 7 7 0 2.704172 12.552638 4.414238 8 7 0 -0.482828 7.355914 6.490464 9 7 0 3.712401 4.226348 12.040526 10 6 0 3.095866 11.753438 5.441927 11 6 0 1.464730 12.150892 4.199222 12 6 0 -0.086665 10.392500 5.137517 13 6 0 -0.045096 9.172602 4.181971 14 6 0 -1.330095 8.307374 4.365556 15 6 0 -1.303028 7.078773 3.446441 16 6 0 -1.462951 7.860286 5.798195 17 6 0 -2.194780 7.255444 8.035231 18 6 0 -0.875931 7.013137 7.769419 19 6 0 2.938016 4.699508 11.321374 20 6 0 0.107562 6.424894 8.696865 21 6 0 -0.142892 6.373013 10.074336 22 6 0 0.779665 5.805111 10.938675 23 6 0 1.975810 5.286782 10.428239 24 6 0 2.242423 5.340821 9.055909 25 6 0 1.310257 5.907808 8.199579 26 6 0 0.060306 9.664762 2.743496 27 6 0 1.174491 9.354238 1.964877 28 6 0 1.264606 9.844105 0.671037 29 6 0 0.284938 10.642506 0.103249 30 6 0 -0.831515 10.958378 0.871057 31 6 0 -0.921439 10.467666 2.162814 32 1 0 4.075739 11.805732 5.894771 33 1 0 0.778468 12.534914 3.456761 34 1 0 0.975852 7.977031 5.303245 35 1 0 -2.195566 8.927414 4.118245 36 1 0 -2.751333 7.050692 8.937694 37 1 0 -1.056943 6.793884 10.479184 38 1 0 0.584553 5.768067 12.004344 39 1 0 3.171470 4.937946 8.668710 40 1 0 1.505911 5.947215 7.134307 41 1 0 1.965221 8.737800 2.372436 42 1 0 0.398074 11.004591 -0.911450 43 1 0 -1.631134 11.579054 0.484336 44 1 0 -0.934603 11.038094 4.903025 45 1 0 -0.171760 10.052250 6.171081 46 1 0 -0.414828 6.478780 3.655067 47 1 0 -2.190652 6.464206 3.610627 48 1 0 -1.282575 7.385417 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827351 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455139 3.839398 5.507792 2.827229 0.000000 6 N 5.986255 5.142286 6.079804 3.061828 1.348105 7 N 7.641739 5.256929 5.408989 4.439317 2.188829 8 N 2.555538 5.213780 7.459461 2.800425 4.383084 9 N 9.343929 12.639469 13.281381 9.058450 10.178764 10 C 7.259309 5.789157 5.979010 4.016504 2.082005 11 C 6.584675 3.952822 5.076409 3.765055 1.345234 12 C 4.072725 2.988174 5.802781 2.416310 1.449703 13 C 4.022281 2.863182 4.882905 1.405336 2.479274 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723128 3.831504 5.624930 2.927588 5.027263 16 C 1.734242 4.173360 7.185161 2.958233 4.271554 17 C 1.717015 6.252072 9.557052 5.015821 5.938736 18 C 2.539577 6.281783 8.832962 4.119063 5.354373 19 C 8.188856 11.525862 12.377452 8.029350 9.183803 20 C 3.984578 7.574918 9.556913 4.801915 6.066894 21 C 4.696791 8.644754 10.902442 6.119954 7.057028 22 C 6.071796 9.876897 11.717101 7.008674 7.967719 23 C 6.755482 10.156651 11.319575 6.809223 8.009552 24 C 6.293523 9.271234 10.032426 5.658114 7.154266 25 C 4.977549 7.949392 9.077965 4.520585 6.130694 26 C 5.240611 2.369373 3.620390 2.355542 2.962335 27 C 6.417435 3.621123 2.346331 2.650266 3.586675 28 C 7.575645 4.072362 1.343759 4.035953 4.584664 29 C 7.801410 3.615453 2.349474 4.946654 5.054651 30 C 6.868299 2.344365 3.607595 4.794837 4.630449 31 C 5.548474 1.353561 4.062746 3.678909 3.619708 32 H 8.064175 6.863278 6.602596 4.738598 3.123292 33 H 6.733459 3.333622 4.882862 4.252703 2.134318 34 H 4.167511 4.768584 5.749076 0.974407 3.205789 35 H 2.834128 2.249062 6.201933 3.358337 4.123155 36 H 2.452944 7.155161 10.634940 6.079562 6.864195 37 H 4.417866 8.635880 11.407928 6.615280 7.303284 38 H 6.771312 10.731407 12.759031 8.029141 8.816421 39 H 7.120634 9.729530 9.896749 5.847955 7.484498 40 H 4.918393 7.346419 8.080699 3.672032 5.632127 41 H 6.582735 4.511761 2.586023 2.262866 3.716892 42 H 8.833869 4.506055 2.588907 5.989595 6.017003 43 H 7.290958 2.556563 4.508561 5.760934 5.360591 44 H 4.095595 2.295632 6.137426 3.359446 2.079209 45 H 3.531124 3.836341 6.740426 2.706481 2.047883 46 H 4.207353 4.672728 5.545353 2.581722 5.135353 47 H 3.480967 4.401452 6.594066 3.918220 5.940726 48 H 4.619056 3.528798 4.881745 3.306431 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.440002 0.000000 9 N 9.221729 11.335956 7.628717 0.000000 10 C 1.319548 1.359518 5.765822 10.028894 0.000000 11 C 2.201706 1.320549 5.659910 11.372619 2.088753 12 C 2.435184 3.602513 3.347875 10.005292 3.474669 13 C 3.281581 4.363149 2.970034 10.017040 4.256037 14 C 4.614915 5.856616 2.477574 10.049215 5.711661 15 C 5.708344 6.852553 3.164745 10.351288 6.721959 16 C 4.746389 6.426385 1.301641 8.885746 6.005529 17 C 6.095557 8.072892 2.308068 7.753231 7.412700 18 C 5.300141 7.400030 1.381214 6.860127 6.607787 19 C 8.295189 10.461112 6.488170 1.157900 9.184266 20 C 5.688510 7.914072 2.466488 5.385958 6.922281 21 C 6.605494 8.850438 3.731728 4.830875 7.803701 22 C 7.327034 9.581290 4.877033 3.508206 8.423872 23 C 7.238144 9.459989 5.082547 2.596100 8.242298 24 C 6.411038 8.588867 4.250776 3.508679 7.410188 25 C 5.580330 7.773389 2.869362 4.832234 6.705553 26 C 3.969619 4.256905 4.434584 11.373166 4.567136 27 C 4.312667 4.309183 5.217369 11.586844 4.640875 28 C 5.377025 4.839428 6.565848 12.915734 5.455315 29 C 6.069537 5.299616 7.224103 13.979026 6.134898 30 C 5.831249 5.253274 6.684091 13.810302 6.078594 31 C 4.848587 4.749850 5.348265 12.569635 5.342708 32 H 2.099577 2.151986 6.398146 9.764701 1.080719 33 H 3.230004 2.150677 6.133210 12.301271 3.149908 34 H 3.211049 4.971278 1.980662 8.182132 4.333007 35 H 5.108514 6.102237 3.321220 10.943794 6.143111 36 H 6.971857 8.971934 3.350852 7.706124 8.278041 37 H 6.975565 9.170214 4.068830 5.637081 8.198596 38 H 8.161077 10.398697 5.836389 3.487354 9.230205 39 H 6.663020 8.735127 4.893385 3.488283 7.541139 40 H 5.157711 7.243357 2.520724 5.648094 6.253346 41 H 4.111621 4.389533 4.986052 10.811004 4.449069 42 H 7.006139 6.006454 8.299227 14.989430 6.942928 43 H 6.628002 5.931853 7.431493 14.702421 6.852200 44 H 3.263930 3.971579 4.035160 10.905891 4.128779 45 H 2.520536 4.196359 2.732946 9.136642 3.755408 46 H 5.582466 6.869954 2.968748 9.613708 6.583302 47 H 6.623250 7.853287 3.464863 10.531726 7.699151 48 H 6.029778 6.830699 4.169715 11.309404 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216120 4.762564 4.810847 3.914174 4.677973 18 C 6.679934 4.355450 4.268882 3.669823 4.344521 19 C 10.412431 8.933025 8.937482 8.922829 9.255373 20 C 7.406602 5.333721 5.287482 4.936682 5.475790 21 C 8.395552 6.366445 6.524357 6.143402 6.765576 22 C 9.282158 7.446348 7.594292 7.342908 7.879936 23 C 9.283203 7.636354 7.628861 7.537183 7.918808 24 C 8.400552 6.804257 6.608370 6.600207 6.859798 25 C 7.416388 5.607145 5.351358 5.237281 5.549120 26 C 3.205057 2.506499 1.523988 2.531164 3.006684 27 C 3.591352 3.568493 2.536906 3.623829 3.675714 28 C 4.220120 4.698522 3.806954 4.769013 4.684301 29 C 4.521519 5.054151 4.348047 5.121370 5.137973 30 C 4.215628 4.367803 3.843124 4.414513 4.680413 31 C 3.560057 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181539 6.618161 7.567668 33 H 1.081516 2.857155 3.536854 4.810826 5.839710 34 H 4.344995 2.644031 1.931056 2.511131 3.073740 35 H 4.878026 2.762763 2.165341 1.093001 2.159957 36 H 8.138817 5.719221 5.868826 4.950113 5.679105 37 H 8.631008 6.513439 6.807131 6.304104 7.042812 38 H 10.121022 8.305976 8.554346 8.274361 8.861073 39 H 8.655395 7.268901 6.957689 7.080556 7.202525 40 H 6.863092 5.126795 4.639507 4.612945 4.771888 41 H 3.903440 3.820202 2.739498 3.875165 3.819334 42 H 5.345160 6.099149 5.430978 6.173195 6.107128 43 H 4.869472 5.044342 4.688180 5.085113 5.397614 44 H 2.736870 1.091228 2.188882 2.811071 4.234808 45 H 3.312193 1.091452 2.178620 2.765186 4.188675 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155659 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759127 10.320607 6.778021 27 C 4.886954 7.253008 6.586174 10.598139 7.418831 28 C 6.137007 8.538143 7.936203 11.945579 8.800209 29 C 6.574821 8.974271 8.560964 12.969363 9.574443 30 C 5.854364 8.178974 7.946968 12.751154 9.092723 31 C 4.506402 6.813594 6.585580 11.491138 7.752205 32 H 6.800953 8.037792 7.141590 9.013371 7.249247 33 H 5.688446 7.594432 7.199033 11.309702 8.077200 34 H 2.491258 4.247039 3.231131 7.128122 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735071 2.724640 4.588615 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027188 2.685653 4.597741 2.150615 41 H 4.925264 7.181243 6.338300 9.865983 6.985617 42 H 7.639987 10.041021 9.639101 13.994547 10.647898 43 H 6.488036 8.719364 8.630779 13.625221 9.850587 44 H 3.343493 5.070227 4.941653 9.816825 6.063081 45 H 2.571172 3.922982 3.505246 8.052830 4.428919 46 H 2.756832 4.791375 4.174452 8.554509 5.069075 47 H 2.695189 4.494797 4.396063 9.427249 5.581501 48 H 3.437663 5.711773 5.399370 10.229823 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038539 9.087097 9.049372 7.956422 6.741358 27 C 8.739939 9.658221 9.424161 8.217708 7.125154 28 C 10.121837 11.044140 10.792498 9.567747 8.495614 29 C 10.855146 11.876514 11.753649 10.587244 9.434999 30 C 10.305345 11.424053 11.462452 10.392201 9.154380 31 C 8.942288 10.082108 10.176093 9.154743 7.887668 32 H 8.048606 8.503677 8.213328 7.426232 6.909815 33 H 9.089017 10.063264 10.127712 9.233017 8.166741 34 H 5.156334 6.042665 5.873919 4.757761 3.575229 35 H 6.798048 8.069636 8.394677 7.545854 6.169773 36 H 2.924923 4.245391 5.261083 5.279701 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328003 9.131630 8.763881 7.502341 6.511024 42 H 11.934474 12.946260 12.797310 11.611552 10.479509 43 H 11.012985 12.183741 12.307881 11.286800 10.016974 44 H 7.009441 8.170183 8.489764 7.732973 6.498192 45 H 5.364049 6.455490 6.741301 6.028937 4.846399 46 H 6.425897 7.411584 7.280925 6.125767 4.894335 47 H 6.780943 7.934575 8.076236 7.110925 5.798658 48 H 7.825973 8.926854 8.916376 7.805777 6.523902 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465449 6.248028 7.018903 7.073674 33 H 3.043400 3.535429 3.903466 3.882116 3.429779 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287438 8.326980 9.605652 10.008371 9.166589 37 H 8.326527 9.166687 10.530584 11.147761 10.474252 38 H 10.060933 10.677057 12.063184 12.864136 12.365058 39 H 8.193308 8.272420 9.574409 10.688368 10.633574 40 H 5.932044 6.200052 7.551016 8.542383 8.354856 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347715 3.694718 4.801078 5.517400 5.290666 47 H 4.007778 4.731276 5.657183 5.990696 5.435999 48 H 2.667943 3.178248 3.939113 4.281687 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961669 4.921663 0.000000 35 H 2.796335 7.125309 4.721917 3.516439 0.000000 36 H 7.805333 8.858821 8.519203 5.287649 5.201735 37 H 9.092693 8.513513 9.254329 5.685283 6.805142 38 H 11.009540 9.271929 10.903624 7.066638 8.938741 39 H 9.468706 7.461832 9.518655 5.038168 8.088736 40 H 7.144386 6.516341 7.579664 2.784584 5.628423 41 H 3.371822 5.125753 4.123375 3.185477 4.516188 42 H 3.388289 7.777640 4.644121 6.937029 6.028223 43 H 2.134511 7.867185 3.944004 6.556891 4.533770 44 H 2.798985 5.164916 2.695693 3.630444 2.580868 45 H 4.098877 4.603510 3.799222 2.525211 3.094379 46 H 4.288903 7.318326 6.175763 2.625878 3.062902 47 H 4.442383 8.544992 6.759649 3.896196 2.514974 48 H 3.112253 7.776647 5.646736 3.726846 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305016 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867450 10.173457 7.452315 5.538389 42 H 11.070579 12.230850 13.938210 11.673704 9.567578 43 H 9.655059 11.096150 13.091502 11.582456 9.261791 44 H 5.956378 7.008698 8.972723 8.261479 6.070567 45 H 4.828840 5.473596 7.276895 6.600867 4.538028 46 H 5.804523 6.861500 8.438857 6.353921 4.009602 47 H 5.388504 6.969295 8.867969 7.527684 5.133048 48 H 6.710690 8.105677 9.918602 8.071373 5.681033 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523202 6.480498 6.127457 4.755514 4.377111 47 H 4.896288 6.911279 6.020666 4.916138 4.848290 48 H 3.518208 5.184327 4.622901 4.442627 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993376744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2833 2386. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 -0.000000046 -0.000002926 -0.000001251 2 9 -0.000001028 -0.000001364 -0.000000286 3 9 0.000001094 0.000003017 0.000000955 4 8 0.000000471 0.000000927 0.000000206 5 7 -0.000002082 0.000000747 0.000001247 6 7 -0.000002170 0.000001279 0.000000767 7 7 -0.000002741 0.000002321 0.000001897 8 7 0.000000429 -0.000000949 -0.000000565 9 7 0.000001240 0.000001175 0.000000136 10 6 -0.000002781 0.000002480 0.000001858 11 6 -0.000002669 0.000000917 0.000001206 12 6 -0.000001343 -0.000000139 0.000000379 13 6 -0.000000106 0.000000008 0.000000019 14 6 0.000000544 -0.000001115 -0.000000665 15 6 0.000001895 -0.000000856 -0.000000915 16 6 0.000000697 -0.000001737 -0.000000631 17 6 0.000000114 -0.000002745 -0.000001126 18 6 0.000000528 -0.000001470 -0.000001046 19 6 0.000001024 0.000000866 -0.000000133 20 6 0.000000611 -0.000000966 -0.000000581 21 6 0.000000177 -0.000001499 -0.000000579 22 6 0.000000477 -0.000001008 -0.000000555 23 6 0.000001025 0.000000106 -0.000000159 24 6 0.000001340 0.000000694 0.000000058 25 6 0.000001281 0.000000118 -0.000000333 26 6 0.000000031 0.000000428 0.000000230 27 6 0.000000568 0.000001536 0.000000490 28 6 0.000000554 0.000001943 0.000000616 29 6 0.000000120 0.000001238 0.000000489 30 6 -0.000000413 0.000000120 0.000000170 31 6 -0.000000473 -0.000000181 0.000000011 32 1 -0.000002871 0.000003017 0.000002089 33 1 -0.000002688 0.000000895 0.000001035 34 1 0.000000512 0.000000555 0.000000114 35 1 0.000000116 -0.000001758 -0.000000795 36 1 -0.000000007 -0.000003396 -0.000001417 37 1 -0.000000327 -0.000002345 -0.000000906 38 1 -0.000000013 -0.000001357 -0.000000591 39 1 0.000001829 0.000001582 0.000000107 40 1 0.000001543 0.000000575 -0.000000208 41 1 0.000000908 0.000002104 0.000000628 42 1 0.000000158 0.000001583 0.000000629 43 1 -0.000000806 -0.000000446 0.000000050 44 1 -0.000001906 -0.000000941 0.000000169 45 1 -0.000001508 -0.000000583 0.000000170 46 1 0.000002328 -0.000000182 -0.000000749 47 1 0.000002351 -0.000001657 -0.000001380 48 1 0.000002014 -0.000000610 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000058 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 93 DE= 8.64D-12 DEPred=-7.42D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00259 0.00348 0.00376 0.00688 Eigenvalues --- 0.00769 0.01021 0.01296 0.01407 0.01644 Eigenvalues --- 0.01731 0.01820 0.01921 0.02099 0.02115 Eigenvalues --- 0.02152 0.02160 0.02191 0.02197 0.02204 Eigenvalues --- 0.02212 0.02213 0.02227 0.02234 0.02242 Eigenvalues --- 0.02267 0.02269 0.02290 0.02306 0.02397 Eigenvalues --- 0.02489 0.02698 0.02933 0.03638 0.04408 Eigenvalues --- 0.04759 0.04941 0.05148 0.05430 0.05557 Eigenvalues --- 0.05663 0.05927 0.05984 0.06738 0.07050 Eigenvalues --- 0.07949 0.08493 0.08740 0.09468 0.12784 Eigenvalues --- 0.14578 0.15579 0.15890 0.15968 0.15987 Eigenvalues --- 0.16000 0.16004 0.16004 0.16006 0.16015 Eigenvalues --- 0.16018 0.16045 0.16251 0.17645 0.17829 Eigenvalues --- 0.19081 0.19646 0.21798 0.21984 0.22119 Eigenvalues --- 0.22841 0.22951 0.23326 0.23662 0.24105 Eigenvalues --- 0.24643 0.24831 0.24845 0.24947 0.25090 Eigenvalues --- 0.25198 0.25507 0.25939 0.26153 0.27397 Eigenvalues --- 0.28556 0.29444 0.30152 0.30396 0.31260 Eigenvalues --- 0.33328 0.33839 0.34334 0.34515 0.34577 Eigenvalues --- 0.34637 0.34721 0.34938 0.35384 0.35490 Eigenvalues --- 0.35502 0.35522 0.35544 0.35585 0.35600 Eigenvalues --- 0.35833 0.35993 0.36196 0.36398 0.37571 Eigenvalues --- 0.39211 0.39434 0.40210 0.42514 0.42629 Eigenvalues --- 0.43118 0.43901 0.45824 0.46002 0.46535 Eigenvalues --- 0.46746 0.46975 0.47098 0.47459 0.47690 Eigenvalues --- 0.48040 0.49217 0.50291 0.50440 0.52468 Eigenvalues --- 0.53219 0.53623 0.54189 0.56139 0.60025 Eigenvalues --- 0.65152 0.68263 1.29942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.00765491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32805941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 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0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08671 0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 -0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 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0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.139487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963093 7.946580 6.664046 2 9 0 -2.012789 10.802605 2.890053 3 9 0 2.349008 9.531869 -0.058544 4 8 0 1.107098 8.410657 4.440568 5 7 0 1.134637 11.169510 5.058001 6 7 0 2.181898 10.899920 5.862955 7 7 0 2.704118 12.552705 4.414204 8 7 0 -0.482821 7.355903 6.490468 9 7 0 3.712362 4.226245 12.040515 10 6 0 3.095838 11.753515 5.441891 11 6 0 1.464684 12.150928 4.199197 12 6 0 -0.086668 10.392510 5.137514 13 6 0 -0.045087 9.172607 4.181975 14 6 0 -1.330079 8.307368 4.365560 15 6 0 -1.302993 7.078758 3.446459 16 6 0 -1.462937 7.860297 5.798205 17 6 0 -2.194758 7.255509 8.035257 18 6 0 -0.875920 7.013155 7.769432 19 6 0 2.937986 4.699427 11.321366 20 6 0 0.107563 6.424888 8.696873 21 6 0 -0.142880 6.373020 10.074347 22 6 0 0.779667 5.805094 10.938680 23 6 0 1.975792 5.286727 10.428237 24 6 0 2.242395 5.340751 9.055904 25 6 0 1.310239 5.907763 8.199579 26 6 0 0.060314 9.664760 2.743498 27 6 0 1.174506 9.354246 1.964884 28 6 0 1.264620 9.844108 0.671042 29 6 0 0.284943 10.642493 0.103246 30 6 0 -0.831516 10.958355 0.871048 31 6 0 -0.921438 10.467650 2.162808 32 1 0 4.075713 11.805832 5.894727 33 1 0 0.778408 12.534932 3.456740 34 1 0 0.975866 7.977043 5.303253 35 1 0 -2.195555 8.927395 4.118238 36 1 0 -2.751308 7.050786 8.937729 37 1 0 -1.056916 6.793919 10.479201 38 1 0 0.584562 5.768060 12.004351 39 1 0 3.171425 4.937846 8.668700 40 1 0 1.505884 5.947159 7.134306 41 1 0 1.965243 8.737820 2.372449 42 1 0 0.398078 11.004573 -0.911455 43 1 0 -1.631142 11.579018 0.484321 44 1 0 -0.934620 11.038088 4.903027 45 1 0 -0.171746 10.052264 6.171081 46 1 0 -0.414792 6.478771 3.655101 47 1 0 -2.190616 6.464187 3.610641 48 1 0 -1.282530 7.385392 2.398285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827316 0.000000 3 F 8.713482 5.416112 0.000000 4 O 4.661081 4.226016 4.800153 0.000000 5 N 5.455094 3.839390 5.507776 2.827234 0.000000 6 N 5.986225 5.142278 6.079774 3.061832 1.348105 7 N 7.641691 5.256910 5.408977 4.439339 2.188829 8 N 2.555538 5.213785 7.459467 2.800436 4.383119 9 N 9.343929 12.639494 13.281401 9.058471 10.178855 10 C 7.259274 5.789144 5.978984 4.016520 2.082004 11 C 6.584620 3.952804 5.076402 3.765070 1.345234 12 C 4.072676 2.988177 5.802779 2.416309 1.449703 13 C 4.022260 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978158 5.882838 2.440518 3.840073 15 C 3.723159 3.831506 5.624937 2.927584 5.027262 16 C 1.734242 4.173351 7.185164 2.958235 4.271555 17 C 1.717015 6.252050 9.557052 5.015816 5.938715 18 C 2.539577 6.281779 8.832967 4.119067 5.354390 19 C 8.188856 11.525884 12.377469 8.029369 9.183888 20 C 3.984578 7.574924 9.556921 4.801925 6.066936 21 C 4.696791 8.644759 10.902446 6.119957 7.057060 22 C 6.071796 9.876908 11.717108 7.008682 7.967769 23 C 6.755482 10.156668 11.319589 6.809240 8.009627 24 C 6.293523 9.271254 10.032447 5.658140 7.154355 25 C 4.977550 7.949407 9.077984 4.520610 6.130770 26 C 5.240594 2.369372 3.620390 2.355542 2.962325 27 C 6.417427 3.621123 2.346331 2.650267 3.586662 28 C 7.575636 4.072363 1.343759 4.035953 4.584648 29 C 7.801396 3.615453 2.349474 4.946654 5.054634 30 C 6.868277 2.344365 3.607595 4.794837 4.630434 31 C 5.548449 1.353561 4.062747 3.678909 3.619696 32 H 8.064147 6.863265 6.602565 4.738615 3.123291 33 H 6.733395 3.333597 4.882867 4.252716 2.134318 34 H 4.167503 4.768584 5.749075 0.974407 3.205808 35 H 2.834123 2.249056 6.201931 3.358337 4.123156 36 H 2.452944 7.155134 10.634939 6.079556 6.864164 37 H 4.417866 8.635880 11.407925 6.615277 7.303295 38 H 6.771312 10.731417 12.759035 8.029146 8.816464 39 H 7.120634 9.729555 9.896777 5.847988 7.484603 40 H 4.918392 7.346435 8.080724 3.672067 5.632213 41 H 6.582732 4.511761 2.586023 2.262866 3.716882 42 H 8.833855 4.506055 2.588907 5.989595 6.016986 43 H 7.290933 2.556564 4.508560 5.760934 5.360576 44 H 4.095523 2.295641 6.137435 3.359446 2.079210 45 H 3.531081 3.836352 6.740419 2.706472 2.047883 46 H 4.207380 4.672733 5.545373 2.581722 5.135357 47 H 3.481019 4.401447 6.594072 3.918219 5.940726 48 H 4.619084 3.528804 4.881746 3.306420 5.218845 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478232 6.440047 0.000000 9 N 9.221849 11.336097 7.628718 0.000000 10 C 1.319547 1.359518 5.765874 10.029044 0.000000 11 C 2.201705 1.320549 5.659944 11.372727 2.088753 12 C 2.435184 3.602514 3.347896 10.005342 3.474669 13 C 3.281580 4.363155 2.970045 10.017064 4.256041 14 C 4.614922 5.856620 2.477573 10.049214 5.711669 15 C 5.708345 6.852559 3.164725 10.351251 6.721966 16 C 4.746401 6.426390 1.301641 8.885746 6.005542 17 C 6.095551 8.072874 2.308068 7.753231 7.412692 18 C 5.300174 7.400057 1.381214 6.860127 6.607823 19 C 8.295302 10.461241 6.488171 1.157901 9.184405 20 C 5.688574 7.914133 2.466488 5.385958 6.922352 21 C 6.605546 8.850487 3.731729 4.830875 7.803760 22 C 7.327106 9.581364 4.877035 3.508205 8.423956 23 C 7.238247 9.460100 5.082548 2.596100 8.242421 24 C 6.411158 8.588996 4.250776 3.508679 7.410330 25 C 5.580433 7.773494 2.869361 4.832234 6.705671 26 C 3.969604 4.256899 4.434592 11.373189 4.567125 27 C 4.312645 4.309178 5.217377 11.586865 4.640860 28 C 5.376998 4.839413 6.565854 12.915755 5.455291 29 C 6.069511 5.299593 7.224109 13.979049 6.134870 30 C 5.831228 5.253249 6.684096 13.810327 6.078569 31 C 4.848571 4.749831 5.348271 12.569659 5.342691 32 H 2.099577 2.151986 6.398204 9.764879 1.080719 33 H 3.230003 2.150678 6.133233 12.301364 3.149908 34 H 3.211074 4.971313 1.980673 8.182151 4.333041 35 H 5.108521 6.102234 3.321223 10.943800 6.143114 36 H 6.971842 8.971903 3.350852 7.706123 8.278022 37 H 6.975592 9.170233 4.068832 5.637080 8.198625 38 H 8.161140 10.398762 5.836391 3.487353 9.230279 39 H 6.663159 8.735284 4.893384 3.488284 7.541309 40 H 5.157826 7.243477 2.520721 5.648095 6.253478 41 H 4.111600 4.389539 4.986061 10.811024 4.449060 42 H 7.006111 6.006428 8.299231 14.989453 6.942897 43 H 6.627983 5.931823 7.431497 14.702446 6.852174 44 H 3.263929 3.971577 4.035168 10.905933 4.128777 45 H 2.520536 4.196357 2.732973 9.136687 3.755407 46 H 5.582471 6.869972 2.968720 9.613659 6.583317 47 H 6.623257 7.853292 3.464842 10.531681 7.699160 48 H 6.029769 6.830697 4.169697 11.309366 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755138 2.547509 1.559984 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956810 2.518860 1.506650 2.483363 17 C 7.216093 4.762534 4.810836 3.914173 4.677986 18 C 6.679949 4.355451 4.268884 3.669822 4.344513 19 C 10.412530 8.933071 8.937504 8.922828 9.255338 20 C 7.406646 5.333741 5.287492 4.936681 5.475771 21 C 8.395586 6.366457 6.524362 6.143402 6.765562 22 C 9.282213 7.446371 7.594302 7.342908 7.879915 23 C 9.283287 7.636394 7.628880 7.537181 7.918777 24 C 8.400651 6.804306 6.608395 6.600205 6.859761 25 C 7.416469 5.607187 5.351379 5.237278 5.549087 26 C 3.205050 2.506498 1.523988 2.531165 3.006688 27 C 3.591348 3.568491 2.536906 3.623831 3.675720 28 C 4.220110 4.698521 3.806953 4.769015 4.684308 29 C 4.521502 5.054151 4.348047 5.121370 5.137978 30 C 4.215607 4.367804 3.843124 4.414512 4.680417 31 C 3.560040 3.090528 2.553852 3.112222 3.643890 32 H 3.132313 4.460524 5.181543 6.618172 7.567677 33 H 1.081516 2.857154 3.536854 4.810818 5.839706 34 H 4.345020 2.644036 1.931057 2.511128 3.073727 35 H 4.878019 2.762768 2.165342 1.093001 2.159957 36 H 8.138778 5.719183 5.868812 4.950112 5.679123 37 H 8.631017 6.513437 6.807129 6.304105 7.042808 38 H 10.121069 8.305994 8.554354 8.274362 8.861056 39 H 8.655516 7.268961 6.957719 7.080553 7.202480 40 H 6.863185 5.126845 4.639535 4.612941 4.771847 41 H 3.903443 3.820199 2.739498 3.875169 3.819340 42 H 5.345142 6.099149 5.430977 6.173195 6.107134 43 H 4.869448 5.044344 4.688180 5.085111 5.397619 44 H 2.736868 1.091228 2.188882 2.811067 4.234807 45 H 3.312193 1.091452 2.178620 2.765195 4.188678 46 H 6.000153 4.197924 2.769663 2.164779 1.091978 47 H 6.785767 4.710590 3.502179 2.169733 1.092029 48 H 5.787988 4.239837 2.811931 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024380 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455054 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861038 6.236390 5.759128 10.320628 6.778030 27 C 4.886956 7.253004 6.586178 10.598158 7.418840 28 C 6.137008 8.538138 7.936205 11.945598 8.800217 29 C 6.574819 8.974262 8.560964 12.969383 9.574450 30 C 5.854360 8.178960 7.946967 12.751176 9.092730 31 C 4.506397 6.813579 6.585578 11.491159 7.752211 32 H 6.800971 8.037793 7.141635 9.013536 7.249331 33 H 5.688435 7.594395 7.199037 11.309786 8.077232 34 H 2.491258 4.247036 3.231135 7.128139 3.831422 35 H 2.120782 4.258902 4.328622 9.803776 5.703578 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818064 2.735070 2.724641 4.588615 2.160761 38 H 6.861921 5.068612 4.649496 2.673396 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776130 4.027188 2.685652 4.597741 2.150615 41 H 4.925268 7.181243 6.338305 9.866001 6.985626 42 H 7.639985 10.041013 9.639102 13.994567 10.647905 43 H 6.488030 8.719348 8.630777 13.625243 9.850593 44 H 3.343474 5.070179 4.941640 9.816862 6.063088 45 H 2.571173 3.922954 3.505249 8.052871 4.428939 46 H 2.756830 4.791385 4.174437 8.554461 5.069046 47 H 2.695195 4.494824 4.396059 9.427207 5.581481 48 H 3.437664 5.711785 5.399363 10.229787 6.521284 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038544 9.087106 9.049389 7.956444 6.741377 27 C 8.739943 9.658229 9.424177 8.217730 7.125173 28 C 10.121841 11.044148 10.792514 9.567768 8.495632 29 C 10.855150 11.876523 11.753665 10.587264 9.435015 30 C 10.305350 11.424063 11.462470 10.392222 9.154396 31 C 8.942293 10.082118 10.176111 9.154764 7.887684 32 H 8.048677 8.503778 8.213472 7.426397 6.909950 33 H 9.089040 10.063307 10.127783 9.233100 8.166807 34 H 5.156338 6.042673 5.873936 4.757785 3.575253 35 H 6.798054 8.069643 8.394682 7.545857 6.169774 36 H 2.924921 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328007 9.131637 8.763897 7.502364 6.511045 42 H 11.934478 12.946269 12.797326 11.611573 10.479525 43 H 11.012990 12.183752 12.307899 11.286820 10.016989 44 H 7.009441 8.170196 8.489794 7.733011 6.498221 45 H 5.364061 6.455512 6.741338 6.028983 4.846439 46 H 6.425873 7.411551 7.280881 6.125717 4.894289 47 H 6.780932 7.934554 8.076199 7.110878 5.798616 48 H 7.825959 8.926833 8.916344 7.805738 6.523868 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535148 5.465431 6.248000 7.018871 7.073647 33 H 3.043395 3.535433 3.903466 3.882107 3.429760 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742729 4.021995 4.969540 5.021413 4.065666 36 H 7.287426 8.326975 9.605646 10.008360 9.166572 37 H 8.326526 9.166685 10.530582 11.147759 10.474251 38 H 10.060940 10.677062 12.063190 12.864143 12.365067 39 H 8.193335 8.272449 9.574437 10.688394 10.633599 40 H 5.932068 6.200078 7.551040 8.542403 8.354874 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745813 3.989539 4.916497 4.968071 4.034086 45 H 3.457215 4.471210 5.688313 6.113555 5.417255 46 H 3.347727 3.694734 4.801096 5.517416 5.290679 47 H 4.007779 4.731280 5.657187 5.990697 5.435997 48 H 2.667943 3.178247 3.939115 4.281691 3.911768 31 32 33 34 35 31 C 0.000000 32 H 6.378830 0.000000 33 H 2.972775 4.165044 0.000000 34 H 4.434555 4.961706 4.921682 0.000000 35 H 2.796330 7.125315 4.721901 3.516438 0.000000 36 H 7.805315 8.858811 8.519154 5.287645 5.201732 37 H 9.092692 8.513551 9.254329 5.685281 6.805150 38 H 11.009548 9.272019 10.903659 7.066643 8.938749 39 H 9.468732 7.462030 9.518759 5.038197 8.088738 40 H 7.144405 6.516489 7.579740 2.784619 5.628421 41 H 3.371823 5.125742 4.123387 3.185476 4.516188 42 H 3.388289 7.777604 4.644111 6.937028 6.028217 43 H 2.134511 7.867156 3.943979 6.556891 4.533764 44 H 2.798996 5.164914 2.695691 3.630446 2.580867 45 H 4.098883 4.603508 3.799221 2.525210 3.094398 46 H 4.288914 7.318343 6.175772 2.625862 3.062903 47 H 4.442381 8.545005 6.759640 3.896187 2.514970 48 H 3.112258 7.776643 5.646729 3.726827 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305011 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298054 4.959663 2.479336 0.000000 41 H 8.258017 8.867447 10.173460 7.452345 5.538419 42 H 11.070568 12.230848 13.938217 11.673730 9.567598 43 H 9.655038 11.096149 13.091512 11.582481 9.261807 44 H 5.956320 7.008683 8.972732 8.261528 6.070603 45 H 4.828804 5.473594 7.276912 6.600921 4.538076 46 H 5.804538 6.861485 8.438827 6.353863 4.009548 47 H 5.388538 6.969298 8.867953 7.527627 5.132996 48 H 6.710708 8.105673 9.918584 8.071326 5.680991 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483778 5.965351 4.505854 0.000000 45 H 4.552372 7.168954 6.066305 1.778141 0.000000 46 H 3.523218 6.480515 6.127469 4.755514 4.377109 47 H 4.896294 6.911280 6.020663 4.916133 4.848298 48 H 3.518204 5.184331 4.622909 4.442631 4.751846 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359466 0.0722530 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8984974607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000049 0.000018 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3147 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3212 2679. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 0.000000102 -0.000003179 -0.000001329 2 9 -0.000000974 -0.000001204 -0.000000216 3 9 0.000001099 0.000002984 0.000000927 4 8 0.000000553 0.000000830 0.000000375 5 7 -0.000002453 0.000000818 0.000000593 6 7 -0.000001895 0.000001710 0.000001844 7 7 -0.000003108 0.000001799 0.000001713 8 7 0.000000664 -0.000000789 -0.000000632 9 7 0.000001241 0.000001281 0.000000070 10 6 -0.000002353 0.000002287 0.000001514 11 6 -0.000002864 0.000001499 0.000001434 12 6 -0.000001066 -0.000000436 -0.000000038 13 6 -0.000000492 -0.000000224 0.000000126 14 6 0.000000927 -0.000000690 -0.000000541 15 6 0.000001672 -0.000000940 -0.000000877 16 6 0.000000379 -0.000001677 -0.000000871 17 6 0.000000210 -0.000002793 -0.000001167 18 6 0.000000397 -0.000001616 -0.000000512 19 6 0.000001344 0.000000587 0.000000218 20 6 0.000000514 -0.000000954 -0.000000555 21 6 0.000000188 -0.000001523 -0.000000833 22 6 0.000000063 -0.000000848 -0.000000521 23 6 0.000000983 0.000000148 -0.000000143 24 6 0.000001274 0.000000860 -0.000000462 25 6 0.000001232 0.000000123 -0.000000257 26 6 0.000000109 0.000000396 -0.000000059 27 6 0.000000510 0.000001463 0.000000657 28 6 0.000000432 0.000002006 0.000000588 29 6 0.000000273 0.000001256 0.000000419 30 6 -0.000000447 0.000000107 0.000000340 31 6 -0.000000488 -0.000000288 -0.000000129 32 1 -0.000002863 0.000002957 0.000002141 33 1 -0.000002512 0.000000939 0.000001219 34 1 0.000000476 0.000000562 -0.000000012 35 1 0.000000171 -0.000001764 -0.000000756 36 1 0.000000021 -0.000003388 -0.000001422 37 1 -0.000000305 -0.000002373 -0.000000880 38 1 -0.000000001 -0.000001380 -0.000000525 39 1 0.000001941 0.000001576 0.000000132 40 1 0.000001602 0.000000582 -0.000000226 41 1 0.000000851 0.000002125 0.000000607 42 1 0.000000165 0.000001590 0.000000626 43 1 -0.000000837 -0.000000416 0.000000071 44 1 -0.000001960 -0.000000880 0.000000072 45 1 -0.000001611 -0.000000655 0.000000258 46 1 0.000002405 -0.000000167 -0.000000738 47 1 0.000002402 -0.000001660 -0.000001376 48 1 0.000002030 -0.000000638 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 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 0.000000559 RMS 0.000000095 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 94 DE= 3.68D-11 DEPred=-2.14D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00216 0.00284 0.00370 0.00698 Eigenvalues --- 0.00773 0.01003 0.01274 0.01457 0.01647 Eigenvalues --- 0.01752 0.01828 0.01921 0.02098 0.02107 Eigenvalues --- 0.02151 0.02161 0.02194 0.02198 0.02205 Eigenvalues --- 0.02210 0.02213 0.02229 0.02234 0.02243 Eigenvalues --- 0.02267 0.02268 0.02295 0.02308 0.02408 Eigenvalues --- 0.02491 0.02697 0.03032 0.03639 0.04398 Eigenvalues --- 0.04809 0.04926 0.05161 0.05434 0.05554 Eigenvalues --- 0.05663 0.05987 0.05996 0.06707 0.07068 Eigenvalues --- 0.07980 0.08460 0.08768 0.09487 0.12749 Eigenvalues --- 0.14264 0.15535 0.15940 0.15970 0.15988 Eigenvalues --- 0.15995 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16025 0.16046 0.16289 0.17509 0.17835 Eigenvalues --- 0.19011 0.19808 0.21819 0.21901 0.22046 Eigenvalues --- 0.22843 0.22942 0.23291 0.23644 0.24122 Eigenvalues --- 0.24642 0.24800 0.24853 0.24966 0.25093 Eigenvalues --- 0.25220 0.25518 0.25934 0.26225 0.26875 Eigenvalues --- 0.28686 0.29438 0.30158 0.30374 0.31311 Eigenvalues --- 0.33369 0.33916 0.34329 0.34519 0.34580 Eigenvalues --- 0.34641 0.34722 0.34969 0.35389 0.35490 Eigenvalues --- 0.35507 0.35524 0.35544 0.35584 0.35606 Eigenvalues --- 0.35825 0.36002 0.36209 0.36410 0.37698 Eigenvalues --- 0.39106 0.39331 0.40356 0.42545 0.42784 Eigenvalues --- 0.43028 0.43874 0.45826 0.46039 0.46554 Eigenvalues --- 0.46737 0.46975 0.47087 0.47443 0.47718 Eigenvalues --- 0.48041 0.49265 0.50312 0.50847 0.52747 Eigenvalues --- 0.53103 0.53632 0.54201 0.56109 0.60057 Eigenvalues --- 0.65125 0.68164 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.66635657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37366 0.62634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.682485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963110 7.946535 6.664031 2 9 0 -2.012785 10.802621 2.890058 3 9 0 2.348998 9.531859 -0.058549 4 8 0 1.107090 8.410649 4.440564 5 7 0 1.134646 11.169497 5.058011 6 7 0 2.181902 10.899894 5.862969 7 7 0 2.704147 12.552669 4.414217 8 7 0 -0.482824 7.355912 6.490468 9 7 0 3.712382 4.226298 12.040521 10 6 0 3.095855 11.753475 5.441905 11 6 0 1.464708 12.150910 4.199208 12 6 0 -0.086666 10.392507 5.137516 13 6 0 -0.045091 9.172606 4.181974 14 6 0 -1.330088 8.307374 4.365560 15 6 0 -1.303015 7.078769 3.446451 16 6 0 -1.462945 7.860293 5.798201 17 6 0 -2.194771 7.255468 8.035243 18 6 0 -0.875927 7.013145 7.769426 19 6 0 2.938002 4.699469 11.321370 20 6 0 0.107563 6.424890 8.696869 21 6 0 -0.142888 6.373013 10.074342 22 6 0 0.779664 5.805099 10.938677 23 6 0 1.975802 5.286756 10.428239 24 6 0 2.242412 5.340791 9.055907 25 6 0 1.310250 5.907790 8.199580 26 6 0 0.060310 9.664761 2.743498 27 6 0 1.174499 9.354241 1.964882 28 6 0 1.264613 9.844104 0.671040 29 6 0 0.284942 10.642498 0.103247 30 6 0 -0.831514 10.958366 0.871052 31 6 0 -0.921437 10.467659 2.162811 32 1 0 4.075730 11.805779 5.894744 33 1 0 0.778439 12.534924 3.456750 34 1 0 0.975857 7.977038 5.303250 35 1 0 -2.195560 8.927409 4.118245 36 1 0 -2.751324 7.050725 8.937708 37 1 0 -1.056934 6.793894 10.479192 38 1 0 0.584555 5.768057 12.004347 39 1 0 3.171452 4.937905 8.668707 40 1 0 1.505902 5.947195 7.134308 41 1 0 1.965232 8.737808 2.372444 42 1 0 0.398078 11.004579 -0.911453 43 1 0 -1.631136 11.579036 0.484328 44 1 0 -0.934611 11.038093 4.903026 45 1 0 -0.171753 10.052260 6.171082 46 1 0 -0.414813 6.478779 3.655082 47 1 0 -2.190637 6.464200 3.610637 48 1 0 -1.282560 7.385409 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827340 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661087 4.226016 4.800152 0.000000 5 N 5.455125 3.839393 5.507785 2.827233 0.000000 6 N 5.986248 5.142281 6.079788 3.061830 1.348105 7 N 7.641723 5.256917 5.408980 4.439326 2.188829 8 N 2.555538 5.213783 7.459463 2.800430 4.383101 9 N 9.343929 12.639483 13.281388 9.058460 10.178810 10 C 7.259300 5.789149 5.978994 4.016511 2.082005 11 C 6.584656 3.952811 5.076405 3.765062 1.345234 12 C 4.072709 2.988175 5.802780 2.416310 1.449703 13 C 4.022274 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723138 3.831503 5.624933 2.927587 5.027263 16 C 1.734242 4.173358 7.185163 2.958234 4.271556 17 C 1.717015 6.252067 9.557053 5.015820 5.938733 18 C 2.539577 6.281784 8.832964 4.119065 5.354385 19 C 8.188856 11.525874 12.377458 8.029358 9.183846 20 C 3.984578 7.574923 9.556915 4.801919 6.066917 21 C 4.696791 8.644760 10.902443 6.119956 7.057048 22 C 6.071796 9.876905 11.717104 7.008678 7.967748 23 C 6.755482 10.156661 11.319580 6.809231 8.009590 24 C 6.293522 9.271244 10.032433 5.658125 7.154308 25 C 4.977549 7.949399 9.077971 4.520595 6.130730 26 C 5.240606 2.369373 3.620390 2.355542 2.962330 27 C 6.417433 3.621123 2.346331 2.650266 3.586669 28 C 7.575642 4.072362 1.343759 4.035953 4.584657 29 C 7.801406 3.615453 2.349474 4.946654 5.054643 30 C 6.868292 2.344365 3.607594 4.794837 4.630442 31 C 5.548466 1.353561 4.062746 3.678909 3.619702 32 H 8.064169 6.863270 6.602576 4.738604 3.123291 33 H 6.733436 3.333608 4.882866 4.252711 2.134318 34 H 4.167507 4.768584 5.749076 0.974407 3.205800 35 H 2.834126 2.249059 6.201933 3.358337 4.123153 36 H 2.452944 7.155154 10.634940 6.079560 6.864189 37 H 4.417866 8.635884 11.407927 6.615280 7.303295 38 H 6.771312 10.731415 12.759033 8.029144 8.816447 39 H 7.120634 9.729541 9.896758 5.847968 7.484546 40 H 4.918392 7.346426 8.080706 3.672045 5.632165 41 H 6.582734 4.511761 2.586023 2.262866 3.716888 42 H 8.833865 4.506055 2.588907 5.989595 6.016995 43 H 7.290950 2.556563 4.508561 5.760934 5.360583 44 H 4.095568 2.295636 6.137430 3.359446 2.079209 45 H 3.531111 3.836346 6.740423 2.706477 2.047883 46 H 4.207363 4.672727 5.545358 2.581722 5.135355 47 H 3.480984 4.401450 6.594069 3.918220 5.940726 48 H 4.619065 3.528798 4.881747 3.306429 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478206 6.440023 0.000000 9 N 9.221790 11.336027 7.628717 0.000000 10 C 1.319548 1.359518 5.765847 10.028970 0.000000 11 C 2.201706 1.320549 5.659926 11.372673 2.088753 12 C 2.435184 3.602513 3.347884 10.005318 3.474669 13 C 3.281580 4.363150 2.970039 10.017052 4.256038 14 C 4.614918 5.856616 2.477574 10.049215 5.711664 15 C 5.708345 6.852554 3.164737 10.351272 6.721961 16 C 4.746396 6.426388 1.301641 8.885746 6.005537 17 C 6.095562 8.072891 2.308068 7.753231 7.412705 18 C 5.300162 7.400047 1.381214 6.860127 6.607809 19 C 8.295246 10.461177 6.488171 1.157900 9.184336 20 C 5.688544 7.914104 2.466488 5.385958 6.922319 21 C 6.605525 8.850468 3.731728 4.830875 7.803736 22 C 7.327074 9.581332 4.877034 3.508206 8.423919 23 C 7.238197 9.460045 5.082547 2.596100 8.242360 24 C 6.411095 8.588927 4.250776 3.508679 7.410256 25 C 5.580379 7.773438 2.869362 4.832234 6.705609 26 C 3.969610 4.256899 4.434588 11.373177 4.567128 27 C 4.312655 4.309178 5.217372 11.586853 4.640865 28 C 5.377011 4.839417 6.565850 12.915743 5.455300 29 C 6.069523 5.299601 7.224106 13.979037 6.134881 30 C 5.831238 5.253258 6.684093 13.810314 6.078579 31 C 4.848578 4.749838 5.348268 12.569647 5.342698 32 H 2.099577 2.151986 6.398173 9.764791 1.080719 33 H 3.230004 2.150677 6.133221 12.301318 3.149908 34 H 3.211062 4.971295 1.980666 8.182141 4.333024 35 H 5.108516 6.102233 3.321221 10.943797 6.143110 36 H 6.971860 8.971930 3.350852 7.706123 8.278043 37 H 6.975586 9.170231 4.068830 5.637080 8.198619 38 H 8.161115 10.398736 5.836389 3.487354 9.230250 39 H 6.663084 8.735198 4.893385 3.488283 7.541217 40 H 5.157762 7.243410 2.520723 5.648094 6.253405 41 H 4.111609 4.389533 4.986055 10.811012 4.449062 42 H 7.006124 6.006438 8.299229 14.989441 6.942910 43 H 6.627992 5.931835 7.431495 14.702433 6.852185 44 H 3.263930 3.971578 4.035163 10.905913 4.128779 45 H 2.520538 4.196359 2.732959 9.136666 3.755409 46 H 5.582468 6.869959 2.968738 9.613688 6.583308 47 H 6.623253 7.853287 3.464853 10.531704 7.699154 48 H 6.029775 6.830697 4.169708 11.309389 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826967 3.914085 2.550983 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483362 17 C 7.216114 4.762557 4.810844 3.914174 4.677976 18 C 6.679944 4.355453 4.268884 3.669822 4.344516 19 C 10.412481 8.933049 8.937493 8.922829 9.255358 20 C 7.406625 5.333733 5.287487 4.936682 5.475781 21 C 8.395573 6.366455 6.524361 6.143402 6.765569 22 C 9.282189 7.446362 7.594298 7.342908 7.879926 23 C 9.283246 7.636375 7.628871 7.537182 7.918795 24 C 8.400599 6.804280 6.608381 6.600206 6.859782 25 C 7.416426 5.607165 5.351367 5.237280 5.549106 26 C 3.205052 2.506499 1.523988 2.531164 3.006684 27 C 3.591350 3.568493 2.536906 3.623830 3.675716 28 C 4.220114 4.698522 3.806954 4.769014 4.684303 29 C 4.521510 5.054151 4.348047 5.121370 5.137974 30 C 4.215616 4.367804 3.843124 4.414512 4.680413 31 C 3.560047 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181539 6.618165 7.567672 33 H 1.081516 2.857155 3.536854 4.810821 5.839707 34 H 4.345008 2.644034 1.931057 2.511129 3.073735 35 H 4.878020 2.762763 2.165341 1.093001 2.159957 36 H 8.138808 5.719211 5.868823 4.950113 5.679110 37 H 8.631019 6.513443 6.807132 6.304104 7.042809 38 H 10.121051 8.305989 8.554351 8.274362 8.861065 39 H 8.655451 7.268928 6.957701 7.080555 7.202507 40 H 6.863133 5.126817 4.639518 4.612943 4.771871 41 H 3.903441 3.820201 2.739498 3.875167 3.819337 42 H 5.345150 6.099150 5.430978 6.173195 6.107129 43 H 4.869458 5.044343 4.688180 5.085112 5.397614 44 H 2.736869 1.091228 2.188882 2.811067 4.234805 45 H 3.312193 1.091452 2.178620 2.765190 4.188676 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501950 3.721251 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264043 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759129 10.320617 6.778026 27 C 4.886955 7.253007 6.586176 10.598147 7.418835 28 C 6.137008 8.538142 7.936204 11.945587 8.800212 29 C 6.574821 8.974269 8.560964 12.969372 9.574446 30 C 5.854363 8.178970 7.946969 12.751165 9.092727 31 C 4.506401 6.813590 6.585581 11.491149 7.752209 32 H 6.800963 8.037802 7.141616 9.013454 7.249292 33 H 5.688442 7.594421 7.199038 11.309745 8.077218 34 H 2.491257 4.247038 3.231132 7.128130 3.831416 35 H 2.120782 4.258904 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818062 2.735071 2.724641 4.588615 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879517 4.636442 2.673570 3.405780 40 H 3.776132 4.027188 2.685652 4.597741 2.150615 41 H 4.925266 7.181243 6.338301 9.865990 6.985620 42 H 7.639987 10.041019 9.639102 13.994556 10.647901 43 H 6.488035 8.719360 8.630780 13.625232 9.850590 44 H 3.343485 5.070211 4.941650 9.816845 6.063086 45 H 2.571174 3.922976 3.505251 8.052852 4.428931 46 H 2.756831 4.791378 4.174446 8.554490 5.069063 47 H 2.695190 4.494804 4.396058 9.427228 5.581490 48 H 3.437664 5.711776 5.399367 10.229809 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087102 9.049381 7.956431 6.741366 27 C 8.739941 9.658225 9.424168 8.217716 7.125161 28 C 10.121839 11.044144 10.792504 9.567754 8.495621 29 C 10.855149 11.876519 11.753656 10.587252 9.435005 30 C 10.305349 11.424059 11.462461 10.392210 9.154387 31 C 8.942292 10.082115 10.176102 9.154752 7.887675 32 H 8.048648 8.503733 8.213401 7.426310 6.909879 33 H 9.089033 10.063289 10.127749 9.233056 8.166772 34 H 5.156336 6.042669 5.873927 4.757772 3.575239 35 H 6.798051 8.069639 8.394679 7.545855 6.169773 36 H 2.924922 4.245390 5.261082 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328004 9.131632 8.763887 7.502349 6.511031 42 H 11.934477 12.946265 12.797317 11.611560 10.479515 43 H 11.012989 12.183748 12.307890 11.286808 10.016981 44 H 7.009445 8.170193 8.489780 7.732991 6.498206 45 H 5.364059 6.455504 6.741321 6.028959 4.846418 46 H 6.425887 7.411571 7.280907 6.125747 4.894317 47 H 6.780934 7.934562 8.076217 7.110903 5.798638 48 H 7.825966 8.926845 8.916363 7.805761 6.523889 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535152 5.465437 6.248010 7.018884 7.073657 33 H 3.043398 3.535432 3.903468 3.882112 3.429769 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021997 4.969543 5.021417 4.065670 36 H 7.287435 8.326979 9.605651 10.008368 9.166584 37 H 8.326528 9.166687 10.530584 11.147762 10.474254 38 H 10.060938 10.677060 12.063188 12.864141 12.365065 39 H 8.193319 8.272431 9.574419 10.688377 10.633584 40 H 5.932053 6.200061 7.551023 8.542390 8.354862 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916493 4.968066 4.034080 45 H 3.457216 4.471213 5.688316 6.113556 5.417253 46 H 3.347717 3.694721 4.801082 5.517403 5.290667 47 H 4.007778 4.731278 5.657185 5.990697 5.435998 48 H 2.667944 3.178249 3.939115 4.281688 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378837 0.000000 33 H 2.972784 4.165044 0.000000 34 H 4.434555 4.961687 4.921673 0.000000 35 H 2.796334 7.125310 4.721908 3.516438 0.000000 36 H 7.805329 8.858828 8.519188 5.287648 5.201734 37 H 9.092695 8.513542 9.254335 5.685283 6.805145 38 H 11.009546 9.271982 10.903647 7.066641 8.938744 39 H 9.468717 7.461922 9.518703 5.038180 8.088737 40 H 7.144393 6.516406 7.579698 2.784597 5.628422 41 H 3.371822 5.125743 4.123383 3.185476 4.516189 42 H 3.388289 7.777618 4.644117 6.937029 6.028222 43 H 2.134511 7.867168 3.943991 6.556891 4.533768 44 H 2.798990 5.164916 2.695692 3.630445 2.580864 45 H 4.098880 4.603510 3.799222 2.525211 3.094386 46 H 4.288904 7.318332 6.175765 2.625871 3.062902 47 H 4.442382 8.544997 6.759644 3.896191 2.514974 48 H 3.112253 7.776645 5.646732 3.726840 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305015 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753315 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867449 10.173458 7.452326 5.538398 42 H 11.070576 12.230851 13.938215 11.673714 9.567584 43 H 9.655054 11.096152 13.091509 11.582466 9.261796 44 H 5.956359 7.008696 8.972732 8.261501 6.070582 45 H 4.828832 5.473601 7.276907 6.600892 4.538049 46 H 5.804528 6.861493 8.438844 6.353898 4.009581 47 H 5.388513 6.969292 8.867958 7.527659 5.133025 48 H 6.710695 8.105675 9.918594 8.071355 5.681017 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965345 4.505847 0.000000 45 H 4.552377 7.168955 6.066301 1.778141 0.000000 46 H 3.523207 6.480501 6.127458 4.755512 4.377110 47 H 4.896291 6.911280 6.020665 4.916134 4.848293 48 H 3.518210 5.184328 4.622902 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988068652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000028 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2400 624. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000100 -0.000003023 -0.000001273 2 9 -0.000001008 -0.000001315 -0.000000251 3 9 0.000001076 0.000003007 0.000000963 4 8 0.000000406 0.000000882 0.000000278 5 7 -0.000001971 0.000000874 0.000000747 6 7 -0.000001967 0.000001394 0.000001423 7 7 -0.000003282 0.000002235 0.000001621 8 7 0.000000632 -0.000000987 -0.000000672 9 7 0.000001251 0.000001221 0.000000121 10 6 -0.000002709 0.000002127 0.000001870 11 6 -0.000002498 0.000001455 0.000001169 12 6 -0.000001557 -0.000000362 0.000000274 13 6 -0.000000021 -0.000000033 0.000000037 14 6 0.000000539 -0.000001128 -0.000000625 15 6 0.000001912 -0.000000927 -0.000000963 16 6 0.000000407 -0.000001519 -0.000000829 17 6 0.000000161 -0.000002672 -0.000001202 18 6 0.000000369 -0.000001579 -0.000000652 19 6 0.000001302 0.000000640 0.000000150 20 6 0.000000629 -0.000000971 -0.000000626 21 6 0.000000172 -0.000001520 -0.000000628 22 6 0.000000260 -0.000000910 -0.000000466 23 6 0.000000848 0.000000235 -0.000000322 24 6 0.000001397 0.000000711 -0.000000194 25 6 0.000001241 0.000000143 -0.000000289 26 6 -0.000000010 0.000000436 0.000000180 27 6 0.000000508 0.000001563 0.000000502 28 6 0.000000611 0.000001918 0.000000619 29 6 0.000000086 0.000001249 0.000000525 30 6 -0.000000435 0.000000141 0.000000172 31 6 -0.000000413 -0.000000271 0.000000005 32 1 -0.000002841 0.000003006 0.000002123 33 1 -0.000002558 0.000000794 0.000001228 34 1 0.000000527 0.000000586 0.000000060 35 1 0.000000134 -0.000001780 -0.000000770 36 1 0.000000023 -0.000003373 -0.000001428 37 1 -0.000000306 -0.000002355 -0.000000906 38 1 0.000000012 -0.000001366 -0.000000573 39 1 0.000001865 0.000001565 0.000000129 40 1 0.000001552 0.000000568 -0.000000216 41 1 0.000000903 0.000002099 0.000000619 42 1 0.000000163 0.000001591 0.000000611 43 1 -0.000000798 -0.000000439 0.000000048 44 1 -0.000001868 -0.000000907 0.000000158 45 1 -0.000001525 -0.000000592 0.000000192 46 1 0.000002312 -0.000000175 -0.000000753 47 1 0.000002362 -0.000001639 -0.000001373 48 1 0.000002006 -0.000000599 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003373 RMS 0.000001285 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 0.000000049 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 95 DE= -3.87D-11 DEPred=-3.68D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00261 0.00344 0.00396 0.00690 Eigenvalues --- 0.00777 0.01015 0.01305 0.01407 0.01644 Eigenvalues --- 0.01738 0.01821 0.01920 0.02099 0.02114 Eigenvalues --- 0.02153 0.02161 0.02192 0.02198 0.02205 Eigenvalues --- 0.02212 0.02213 0.02227 0.02234 0.02242 Eigenvalues --- 0.02268 0.02269 0.02293 0.02301 0.02408 Eigenvalues --- 0.02491 0.02700 0.02968 0.03658 0.04415 Eigenvalues --- 0.04766 0.04947 0.05167 0.05442 0.05564 Eigenvalues --- 0.05663 0.05941 0.05991 0.06745 0.07048 Eigenvalues --- 0.07973 0.08501 0.08768 0.09475 0.12804 Eigenvalues --- 0.14654 0.15585 0.15919 0.15968 0.15988 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16023 0.16050 0.16255 0.17638 0.17861 Eigenvalues --- 0.19102 0.19694 0.21798 0.21991 0.22109 Eigenvalues --- 0.22935 0.22992 0.23423 0.23640 0.24136 Eigenvalues --- 0.24645 0.24850 0.24866 0.24967 0.25092 Eigenvalues --- 0.25242 0.25538 0.25940 0.26210 0.27134 Eigenvalues --- 0.28599 0.29469 0.30177 0.30384 0.31274 Eigenvalues --- 0.33359 0.33872 0.34369 0.34523 0.34580 Eigenvalues --- 0.34637 0.34715 0.34946 0.35389 0.35491 Eigenvalues --- 0.35504 0.35527 0.35546 0.35589 0.35605 Eigenvalues --- 0.35829 0.36001 0.36192 0.36459 0.37664 Eigenvalues --- 0.39209 0.39360 0.40324 0.42537 0.42702 Eigenvalues --- 0.43122 0.43912 0.45825 0.46022 0.46566 Eigenvalues --- 0.46792 0.46966 0.47059 0.47452 0.47699 Eigenvalues --- 0.48048 0.49271 0.50316 0.50517 0.52822 Eigenvalues --- 0.53260 0.53633 0.54290 0.56130 0.60119 Eigenvalues --- 0.65152 0.68102 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.86085155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71765 0.28235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 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2.61679 -0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 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0.00000 -0.88608 D7 -2.98415 -0.00000 0.00000 0.00000 0.00000 -2.98414 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 -0.00000 0.00000 0.00000 -0.00758 D11 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D12 -3.07900 -0.00000 -0.00000 0.00000 0.00000 -3.07900 D13 0.07113 -0.00000 -0.00000 0.00000 -0.00000 0.07113 D14 -1.57312 -0.00000 -0.00000 -0.00000 -0.00000 -1.57312 D15 2.57187 -0.00000 -0.00000 -0.00000 -0.00000 2.57187 D16 0.51914 -0.00000 -0.00000 -0.00000 -0.00000 0.51913 D17 1.49140 0.00000 0.00000 -0.00000 0.00000 1.49140 D18 -0.64679 0.00000 0.00000 -0.00000 -0.00000 -0.64679 D19 -2.69953 0.00000 0.00000 -0.00000 -0.00000 -2.69953 D20 -0.00320 0.00000 -0.00000 0.00000 0.00000 -0.00320 D21 3.13164 -0.00000 -0.00000 0.00000 0.00000 3.13164 D22 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D23 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 D24 0.00516 -0.00000 0.00000 -0.00000 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-0.01143 -0.00000 0.00000 0.00000 0.00000 -0.01143 D80 3.11174 -0.00000 0.00000 -0.00000 0.00000 3.11174 D81 -3.13240 0.00000 0.00000 -0.00000 -0.00000 -3.13240 D82 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D83 0.00801 0.00000 -0.00000 -0.00000 -0.00000 0.00801 D84 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D85 0.00695 -0.00000 -0.00000 0.00000 -0.00000 0.00695 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 -0.00000 -0.00000 0.00000 -0.00000 -3.11641 D88 0.01593 0.00000 -0.00000 -0.00000 -0.00000 0.01593 D89 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D90 0.00101 0.00000 -0.00000 -0.00000 -0.00000 0.00101 D91 0.00641 0.00000 -0.00000 -0.00000 -0.00000 0.00641 D92 -3.13137 0.00000 -0.00000 0.00000 -0.00000 -3.13137 D93 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 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0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.869702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.946551 6.664036 2 9 0 -2.012787 10.802618 2.890054 3 9 0 2.349000 9.531857 -0.058549 4 8 0 1.107090 8.410652 4.440565 5 7 0 1.134641 11.169499 5.058014 6 7 0 2.181892 10.899898 5.862979 7 7 0 2.704145 12.552670 4.414225 8 7 0 -0.482825 7.355910 6.490466 9 7 0 3.712383 4.226287 12.040514 10 6 0 3.095848 11.753477 5.441917 11 6 0 1.464707 12.150911 4.199211 12 6 0 -0.086671 10.392508 5.137513 13 6 0 -0.045092 9.172606 4.181973 14 6 0 -1.330087 8.307372 4.365558 15 6 0 -1.303010 7.078765 3.446452 16 6 0 -1.462944 7.860294 5.798201 17 6 0 -2.194766 7.255485 8.035248 18 6 0 -0.875925 7.013150 7.769427 19 6 0 2.938002 4.699461 11.321365 20 6 0 0.107564 6.424892 8.696869 21 6 0 -0.142884 6.373015 10.074341 22 6 0 0.779667 5.805098 10.938675 23 6 0 1.975802 5.286751 10.428235 24 6 0 2.242410 5.340786 9.055903 25 6 0 1.310249 5.907788 8.199577 26 6 0 0.060310 9.664760 2.743496 27 6 0 1.174499 9.354240 1.964881 28 6 0 1.264614 9.844102 0.671039 29 6 0 0.284942 10.642494 0.103245 30 6 0 -0.831515 10.958362 0.871048 31 6 0 -0.921438 10.467656 2.162807 32 1 0 4.075721 11.805783 5.894761 33 1 0 0.778442 12.534924 3.456749 34 1 0 0.975857 7.977039 5.303250 35 1 0 -2.195561 8.927405 4.118241 36 1 0 -2.751317 7.050751 8.937716 37 1 0 -1.056928 6.793899 10.479193 38 1 0 0.584559 5.768056 12.004346 39 1 0 3.171448 4.937897 8.668701 40 1 0 1.505899 5.947192 7.134305 41 1 0 1.965233 8.737809 2.372444 42 1 0 0.398079 11.004575 -0.911456 43 1 0 -1.631137 11.579030 0.484323 44 1 0 -0.934615 11.038095 4.903019 45 1 0 -0.171762 10.052262 6.171079 46 1 0 -0.414808 6.478778 3.655086 47 1 0 -2.190632 6.464195 3.610638 48 1 0 -1.282554 7.385403 2.398279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827335 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661084 4.226016 4.800153 0.000000 5 N 5.455110 3.839395 5.507790 2.827231 0.000000 6 N 5.986230 5.142283 6.079798 3.061831 1.348105 7 N 7.641708 5.256922 5.408988 4.439323 2.188828 8 N 2.555538 5.213785 7.459462 2.800430 4.383102 9 N 9.343929 12.639486 13.281385 9.058459 10.178814 10 C 7.259282 5.789153 5.979005 4.016509 2.082005 11 C 6.584643 3.952816 5.076410 3.765060 1.345234 12 C 4.072696 2.988174 5.802781 2.416310 1.449703 13 C 4.022269 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723145 3.831506 5.624933 2.927587 5.027263 16 C 1.734242 4.173357 7.185162 2.958233 4.271552 17 C 1.717015 6.252063 9.557051 5.015816 5.938719 18 C 2.539577 6.281783 8.832962 4.119063 5.354379 19 C 8.188857 11.525877 12.377456 8.029358 9.183848 20 C 3.984578 7.574923 9.556914 4.801918 6.066914 21 C 4.696791 8.644761 10.902442 6.119954 7.057044 22 C 6.071796 9.876908 11.717102 7.008677 7.967746 23 C 6.755482 10.156663 11.319578 6.809230 8.009591 24 C 6.293523 9.271246 10.032431 5.658125 7.154311 25 C 4.977550 7.949400 9.077969 4.520595 6.130731 26 C 5.240602 2.369373 3.620390 2.355542 2.962334 27 C 6.417430 3.621123 2.346331 2.650267 3.586673 28 C 7.575640 4.072362 1.343759 4.035954 4.584662 29 C 7.801403 3.615453 2.349474 4.946655 5.054648 30 C 6.868289 2.344365 3.607595 4.794837 4.630446 31 C 5.548462 1.353561 4.062746 3.678909 3.619705 32 H 8.064150 6.863273 6.602590 4.738603 3.123291 33 H 6.733426 3.333614 4.882866 4.252708 2.134318 34 H 4.167504 4.768584 5.749075 0.974407 3.205800 35 H 2.834125 2.249060 6.201933 3.358337 4.123155 36 H 2.452944 7.155149 10.634938 6.079556 6.864171 37 H 4.417866 8.635886 11.407926 6.615278 7.303290 38 H 6.771312 10.731418 12.759031 8.029143 8.816445 39 H 7.120634 9.729543 9.896756 5.847969 7.484551 40 H 4.918392 7.346426 8.080704 3.672046 5.632167 41 H 6.582732 4.511761 2.586023 2.262866 3.716891 42 H 8.833863 4.506055 2.588907 5.989596 6.017000 43 H 7.290946 2.556563 4.508561 5.760934 5.360587 44 H 4.095558 2.295633 6.137429 3.359446 2.079209 45 H 3.531093 3.836343 6.740425 2.706478 2.047883 46 H 4.207370 4.672730 5.545359 2.581722 5.135354 47 H 3.480996 4.401453 6.594069 3.918220 5.940726 48 H 4.619071 3.528801 4.881747 3.306429 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478204 6.440022 0.000000 9 N 9.221791 11.336025 7.628717 0.000000 10 C 1.319547 1.359518 5.765844 10.028968 0.000000 11 C 2.201706 1.320548 5.659927 11.372675 2.088753 12 C 2.435185 3.602513 3.347888 10.005324 3.474669 13 C 3.281582 4.363150 2.970040 10.017054 4.256038 14 C 4.614917 5.856617 2.477573 10.049214 5.711663 15 C 5.708345 6.852555 3.164733 10.351265 6.721961 16 C 4.746390 6.426384 1.301641 8.885746 6.005530 17 C 6.095543 8.072875 2.308068 7.753232 7.412685 18 C 5.300151 7.400038 1.381214 6.860128 6.607797 19 C 8.295246 10.461174 6.488171 1.157900 9.184333 20 C 5.688537 7.914097 2.466488 5.385958 6.922310 21 C 6.605516 8.850459 3.731729 4.830875 7.803725 22 C 7.327067 9.581325 4.877034 3.508207 8.423910 23 C 7.238195 9.460041 5.082547 2.596101 8.242356 24 C 6.411097 8.588926 4.250776 3.508679 7.410254 25 C 5.580378 7.773435 2.869361 4.832234 6.705605 26 C 3.969616 4.256904 4.434588 11.373178 4.567134 27 C 4.312663 4.309183 5.217372 11.586852 4.640873 28 C 5.377020 4.839426 6.565850 12.915742 5.455310 29 C 6.069532 5.299611 7.224106 13.979036 6.134892 30 C 5.831245 5.253267 6.684094 13.810315 6.078588 31 C 4.848584 4.749845 5.348269 12.569649 5.342704 32 H 2.099577 2.151986 6.398169 9.764786 1.080719 33 H 3.230004 2.150677 6.133223 12.301320 3.149908 34 H 3.211063 4.971292 1.980665 8.182141 4.333022 35 H 5.108516 6.102235 3.321222 10.943798 6.143111 36 H 6.971836 8.971909 3.350852 7.706125 8.278019 37 H 6.975573 9.170221 4.068832 5.637081 8.198605 38 H 8.161107 10.398729 5.836390 3.487354 9.230239 39 H 6.663089 8.735199 4.893384 3.488283 7.541219 40 H 5.157765 7.243409 2.520721 5.648095 6.253405 41 H 4.111618 4.389536 4.986054 10.811010 4.449068 42 H 7.006134 6.006448 8.299229 14.989440 6.942921 43 H 6.627998 5.931845 7.431496 14.702435 6.852194 44 H 3.263930 3.971578 4.035169 10.905922 4.128779 45 H 2.520536 4.196358 2.732962 9.136675 3.755408 46 H 5.582468 6.869959 2.968732 9.613679 6.583307 47 H 6.623252 7.853288 3.464848 10.531696 7.699154 48 H 6.029777 6.830700 4.169705 11.309381 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826969 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956813 2.518861 1.506650 2.483362 17 C 7.216102 4.762547 4.810840 3.914174 4.677980 18 C 6.679939 4.355451 4.268883 3.669822 4.344516 19 C 10.412482 8.933055 8.937495 8.922828 9.255351 20 C 7.406622 5.333734 5.287488 4.936681 5.475778 21 C 8.395570 6.366456 6.524361 6.143402 6.765566 22 C 9.282187 7.446365 7.594298 7.342908 7.879922 23 C 9.283246 7.636380 7.628872 7.537182 7.918789 24 C 8.400600 6.804285 6.608382 6.600205 6.859775 25 C 7.416426 5.607169 5.351368 5.237278 5.549100 26 C 3.205056 2.506499 1.523988 2.531164 3.006685 27 C 3.591354 3.568493 2.536906 3.623829 3.675717 28 C 4.220119 4.698522 3.806954 4.769014 4.684304 29 C 4.521517 5.054151 4.348047 5.121370 5.137975 30 C 4.215623 4.367803 3.843124 4.414513 4.680415 31 C 3.560053 3.090527 2.553853 3.112223 3.643888 32 H 3.132314 4.460524 5.181540 6.618164 7.567671 33 H 1.081516 2.857155 3.536854 4.810824 5.839710 34 H 4.345007 2.644036 1.931057 2.511128 3.073732 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138791 5.719198 5.868818 4.950113 5.679116 37 H 8.631014 6.513443 6.807132 6.304106 7.042808 38 H 10.121048 8.305992 8.554352 8.274362 8.861062 39 H 8.655453 7.268935 6.957703 7.080552 7.202498 40 H 6.863133 5.126821 4.639519 4.612941 4.771864 41 H 3.903443 3.820202 2.739498 3.875166 3.819336 42 H 5.345157 6.099150 5.430978 6.173195 6.107131 43 H 4.869466 5.044342 4.688180 5.085112 5.397616 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178619 2.765187 4.188674 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787994 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024380 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758780 2.487209 3.722256 1.400410 26 C 3.861039 6.236394 5.759128 10.320618 6.778025 27 C 4.886954 7.253005 6.586174 10.598146 7.418834 28 C 6.137007 8.538140 7.936203 11.945586 8.800211 29 C 6.574820 8.974266 8.560964 12.969372 9.574445 30 C 5.854362 8.178968 7.946968 12.751166 9.092727 31 C 4.506401 6.813587 6.585580 11.491150 7.752209 32 H 6.800956 8.037780 7.141603 9.013448 7.249280 33 H 5.688442 7.594412 7.199035 11.309747 8.077216 34 H 2.491255 4.247034 3.231130 7.128130 3.831415 35 H 2.120782 4.258903 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936479 37 H 4.818064 2.735070 2.724641 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185286 5.879518 4.636442 2.673570 3.405780 40 H 3.776130 4.027189 2.685652 4.597742 2.150615 41 H 4.925265 7.181241 6.338300 9.865988 6.985618 42 H 7.639986 10.041017 9.639101 13.994555 10.647901 43 H 6.488034 8.719357 8.630779 13.625234 9.850591 44 H 3.343486 5.070205 4.941651 9.816853 6.063091 45 H 2.571169 3.922962 3.505248 8.052860 4.428933 46 H 2.756831 4.791382 4.174444 8.554481 5.069058 47 H 2.695191 4.494811 4.396058 9.427220 5.581486 48 H 3.437664 5.711780 5.399366 10.229802 6.521292 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087102 9.049381 7.956431 6.741366 27 C 8.739940 9.658224 9.424167 8.217715 7.125160 28 C 10.121838 11.044143 10.792503 9.567753 8.495619 29 C 10.855149 11.876519 11.753656 10.587251 9.435004 30 C 10.305349 11.424060 11.462461 10.392210 9.154386 31 C 8.942293 10.082116 10.176103 9.154753 7.887675 32 H 8.048633 8.503720 8.213393 7.426307 6.909874 33 H 9.089032 10.063289 10.127749 9.233058 8.166773 34 H 5.156335 6.042668 5.873927 4.757772 3.575239 35 H 6.798052 8.069641 8.394680 7.545855 6.169773 36 H 2.924921 4.245390 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328003 9.131630 8.763885 7.502347 6.511029 42 H 11.934476 12.946265 12.797316 11.611559 10.479514 43 H 11.012990 12.183750 12.307891 11.286809 10.016981 44 H 7.009449 8.170199 8.489788 7.732998 6.498212 45 H 5.364061 6.455509 6.741328 6.028967 4.846424 46 H 6.425883 7.411565 7.280899 6.125737 4.894308 47 H 6.780932 7.934558 8.076210 7.110894 5.798631 48 H 7.825964 8.926841 8.916357 7.805754 6.523882 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535158 5.465446 6.248022 7.018896 7.073667 33 H 3.043400 3.535433 3.903469 3.882116 3.429776 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287431 8.326976 9.605648 10.008365 9.166581 37 H 8.326529 9.166686 10.530584 11.147763 10.474255 38 H 10.060938 10.677059 12.063187 12.864141 12.365066 39 H 8.193319 8.272430 9.574417 10.688376 10.633584 40 H 5.932052 6.200060 7.551022 8.542389 8.354861 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347718 3.694722 4.801084 5.517405 5.290670 47 H 4.007779 4.731278 5.657185 5.990698 5.436000 48 H 2.667945 3.178249 3.939115 4.281690 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961685 4.921672 0.000000 35 H 2.796334 7.125311 4.721913 3.516437 0.000000 36 H 7.805324 8.858801 8.519176 5.287644 5.201734 37 H 9.092696 8.513524 9.254333 5.685281 6.805148 38 H 11.009548 9.271967 10.903646 7.066640 8.938747 39 H 9.468717 7.461924 9.518705 5.038181 8.088736 40 H 7.144393 6.516406 7.579698 2.784598 5.628420 41 H 3.371822 5.125752 4.123381 3.185476 4.516188 42 H 3.388289 7.777632 4.644121 6.937029 6.028221 43 H 2.134511 7.867177 3.943998 6.556891 4.533768 44 H 2.798988 5.164916 2.695693 3.630447 2.580866 45 H 4.098879 4.603510 3.799222 2.525214 3.094383 46 H 4.288907 7.318331 6.175767 2.625868 3.062902 47 H 4.442383 8.544996 6.759648 3.896188 2.514973 48 H 3.112256 7.776648 5.646737 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258014 8.867447 10.173456 7.452324 5.538398 42 H 11.070574 12.230851 13.938214 11.673712 9.567583 43 H 9.655050 11.096154 13.091511 11.582466 9.261796 44 H 5.956349 7.008700 8.972738 8.261509 6.070587 45 H 4.828815 5.473600 7.276911 6.600902 4.538056 46 H 5.804534 6.861491 8.438839 6.353887 4.009571 47 H 5.388522 6.969292 8.867954 7.527648 5.133016 48 H 6.710700 8.105675 9.918591 8.071346 5.681009 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523207 6.480503 6.127461 4.755513 4.377109 47 H 4.896290 6.911281 6.020667 4.916135 4.848290 48 H 3.518208 5.184330 4.622905 4.442628 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989024543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.99D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000005 -0.000003046 -0.000001295 2 9 -0.000001012 -0.000001334 -0.000000275 3 9 0.000001084 0.000002993 0.000000938 4 8 0.000000431 0.000000915 0.000000181 5 7 -0.000002289 0.000000878 0.000001066 6 7 -0.000002053 0.000001205 0.000000935 7 7 -0.000002905 0.000002232 0.000001827 8 7 0.000000613 -0.000000836 -0.000000467 9 7 0.000001284 0.000001226 0.000000160 10 6 -0.000002718 0.000002499 0.000001798 11 6 -0.000002446 0.000001020 0.000001261 12 6 -0.000001414 -0.000000198 0.000000391 13 6 -0.000000035 0.000000000 0.000000033 14 6 0.000000596 -0.000001092 -0.000000632 15 6 0.000001885 -0.000000868 -0.000000922 16 6 0.000000456 -0.000001637 -0.000000752 17 6 0.000000181 -0.000002835 -0.000001227 18 6 0.000000472 -0.000001537 -0.000000778 19 6 0.000001076 0.000000780 -0.000000077 20 6 0.000000599 -0.000000960 -0.000000579 21 6 0.000000182 -0.000001523 -0.000000761 22 6 0.000000348 -0.000000959 -0.000000508 23 6 0.000000985 0.000000146 -0.000000165 24 6 0.000001393 0.000000742 -0.000000102 25 6 0.000001167 0.000000173 -0.000000271 26 6 0.000000050 0.000000457 0.000000201 27 6 0.000000525 0.000001520 0.000000493 28 6 0.000000557 0.000001927 0.000000632 29 6 0.000000131 0.000001245 0.000000487 30 6 -0.000000419 0.000000147 0.000000194 31 6 -0.000000454 -0.000000220 0.000000011 32 1 -0.000002886 0.000002988 0.000002076 33 1 -0.000002659 0.000000860 0.000001102 34 1 0.000000508 0.000000563 0.000000114 35 1 0.000000124 -0.000001765 -0.000000788 36 1 -0.000000006 -0.000003427 -0.000001437 37 1 -0.000000323 -0.000002384 -0.000000899 38 1 0.000000003 -0.000001382 -0.000000576 39 1 0.000001868 0.000001596 0.000000131 40 1 0.000001565 0.000000572 -0.000000206 41 1 0.000000891 0.000002092 0.000000615 42 1 0.000000164 0.000001591 0.000000623 43 1 -0.000000798 -0.000000422 0.000000055 44 1 -0.000001885 -0.000000935 0.000000168 45 1 -0.000001519 -0.000000573 0.000000198 46 1 0.000002330 -0.000000179 -0.000000751 47 1 0.000002348 -0.000001657 -0.000001375 48 1 0.000002011 -0.000000600 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003427 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000069 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 96 DE= -1.18D-11 DEPred=-4.87D-12 R= 2.43D+00 Trust test= 2.43D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00232 0.00280 0.00355 0.00702 Eigenvalues --- 0.00768 0.00998 0.01291 0.01482 0.01646 Eigenvalues --- 0.01752 0.01829 0.01924 0.02097 0.02105 Eigenvalues --- 0.02151 0.02161 0.02190 0.02199 0.02205 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02245 Eigenvalues --- 0.02267 0.02268 0.02292 0.02307 0.02420 Eigenvalues --- 0.02490 0.02728 0.02950 0.03715 0.04399 Eigenvalues --- 0.04799 0.04914 0.05131 0.05437 0.05561 Eigenvalues --- 0.05664 0.05996 0.06002 0.06721 0.07078 Eigenvalues --- 0.07992 0.08451 0.08795 0.09489 0.12751 Eigenvalues --- 0.14218 0.15537 0.15931 0.15969 0.15989 Eigenvalues --- 0.15997 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16026 0.16053 0.16274 0.17480 0.17838 Eigenvalues --- 0.19024 0.19850 0.21816 0.21901 0.22043 Eigenvalues --- 0.22703 0.22949 0.23298 0.23724 0.24122 Eigenvalues --- 0.24651 0.24823 0.24841 0.24957 0.25104 Eigenvalues --- 0.25216 0.25647 0.25934 0.26192 0.26764 Eigenvalues --- 0.28663 0.29445 0.30214 0.30383 0.31306 Eigenvalues --- 0.33384 0.33941 0.34373 0.34527 0.34605 Eigenvalues --- 0.34639 0.34715 0.34971 0.35393 0.35491 Eigenvalues --- 0.35509 0.35527 0.35549 0.35596 0.35607 Eigenvalues --- 0.35839 0.36001 0.36204 0.36503 0.37829 Eigenvalues --- 0.39047 0.39469 0.40294 0.42547 0.42718 Eigenvalues --- 0.43048 0.43867 0.45827 0.46017 0.46599 Eigenvalues --- 0.46933 0.46970 0.47079 0.47457 0.47714 Eigenvalues --- 0.48046 0.49332 0.50288 0.50949 0.52772 Eigenvalues --- 0.53117 0.53629 0.54284 0.56089 0.60062 Eigenvalues --- 0.65098 0.68127 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.85567386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31996 0.68004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 -0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25586 0.00000 -0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 0.00000 1.85948 A18 1.93260 0.00000 -0.00000 0.00000 -0.00000 1.93260 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 0.00000 1.92870 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.422566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963108 7.946541 6.664032 2 9 0 -2.012785 10.802620 2.890058 3 9 0 2.348998 9.531858 -0.058549 4 8 0 1.107090 8.410649 4.440563 5 7 0 1.134645 11.169497 5.058012 6 7 0 2.181900 10.899894 5.862971 7 7 0 2.704146 12.552671 4.414221 8 7 0 -0.482825 7.355910 6.490467 9 7 0 3.712383 4.226296 12.040519 10 6 0 3.095853 11.753475 5.441909 11 6 0 1.464707 12.150910 4.199210 12 6 0 -0.086667 10.392506 5.137515 13 6 0 -0.045091 9.172605 4.181973 14 6 0 -1.330088 8.307373 4.365559 15 6 0 -1.303014 7.078768 3.446451 16 6 0 -1.462945 7.860293 5.798201 17 6 0 -2.194770 7.255474 8.035244 18 6 0 -0.875926 7.013146 7.769426 19 6 0 2.938002 4.699468 11.321369 20 6 0 0.107563 6.424891 8.696869 21 6 0 -0.142887 6.373013 10.074341 22 6 0 0.779665 5.805099 10.938677 23 6 0 1.975802 5.286755 10.428238 24 6 0 2.242411 5.340791 9.055906 25 6 0 1.310250 5.907790 8.199579 26 6 0 0.060310 9.664761 2.743497 27 6 0 1.174499 9.354240 1.964881 28 6 0 1.264613 9.844103 0.671039 29 6 0 0.284942 10.642497 0.103247 30 6 0 -0.831514 10.958365 0.871051 31 6 0 -0.921437 10.467659 2.162810 32 1 0 4.075727 11.805780 5.894748 33 1 0 0.778438 12.534925 3.456752 34 1 0 0.975858 7.977037 5.303249 35 1 0 -2.195560 8.927408 4.118244 36 1 0 -2.751322 7.050735 8.937711 37 1 0 -1.056933 6.793895 10.479192 38 1 0 0.584555 5.768056 12.004347 39 1 0 3.171452 4.937905 8.668705 40 1 0 1.505901 5.947195 7.134307 41 1 0 1.965232 8.737808 2.372443 42 1 0 0.398078 11.004579 -0.911453 43 1 0 -1.631136 11.579035 0.484327 44 1 0 -0.934611 11.038093 4.903025 45 1 0 -0.171755 10.052259 6.171081 46 1 0 -0.414812 6.478778 3.655082 47 1 0 -2.190636 6.464198 3.610637 48 1 0 -1.282558 7.385407 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827338 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661086 4.226016 4.800152 0.000000 5 N 5.455119 3.839393 5.507787 2.827233 0.000000 6 N 5.986242 5.142281 6.079790 3.061830 1.348105 7 N 7.641717 5.256917 5.408984 4.439327 2.188828 8 N 2.555538 5.213783 7.459463 2.800430 4.383101 9 N 9.343929 12.639483 13.281388 9.058459 10.178810 10 C 7.259294 5.789149 5.978998 4.016511 2.082005 11 C 6.584650 3.952811 5.076409 3.765063 1.345234 12 C 4.072704 2.988175 5.802781 2.416310 1.449703 13 C 4.022272 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723141 3.831504 5.624933 2.927587 5.027263 16 C 1.734242 4.173357 7.185162 2.958234 4.271555 17 C 1.717015 6.252064 9.557052 5.015819 5.938728 18 C 2.539577 6.281783 8.832964 4.119065 5.354382 19 C 8.188857 11.525874 12.377458 8.029358 9.183845 20 C 3.984578 7.574922 9.556915 4.801919 6.066915 21 C 4.696791 8.644760 10.902443 6.119956 7.057046 22 C 6.071796 9.876905 11.717104 7.008678 7.967747 23 C 6.755482 10.156661 11.319580 6.809230 8.009589 24 C 6.293523 9.271244 10.032433 5.658124 7.154307 25 C 4.977550 7.949399 9.077971 4.520595 6.130729 26 C 5.240604 2.369373 3.620390 2.355542 2.962331 27 C 6.417432 3.621123 2.346331 2.650266 3.586671 28 C 7.575641 4.072362 1.343759 4.035953 4.584658 29 C 7.801405 3.615453 2.349474 4.946654 5.054644 30 C 6.868290 2.344365 3.607594 4.794837 4.630443 31 C 5.548464 1.353561 4.062746 3.678909 3.619702 32 H 8.064163 6.863270 6.602581 4.738605 3.123291 33 H 6.733431 3.333609 4.882869 4.252711 2.134318 34 H 4.167507 4.768584 5.749075 0.974407 3.205800 35 H 2.834126 2.249060 6.201933 3.358337 4.123154 36 H 2.452944 7.155151 10.634939 6.079559 6.864182 37 H 4.417866 8.635884 11.407927 6.615280 7.303294 38 H 6.771312 10.731415 12.759033 8.029144 8.816446 39 H 7.120634 9.729541 9.896758 5.847968 7.484546 40 H 4.918393 7.346425 8.080705 3.672044 5.632163 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833864 4.506055 2.588907 5.989595 6.016997 43 H 7.290948 2.556563 4.508561 5.760934 5.360584 44 H 4.095563 2.295635 6.137430 3.359446 2.079209 45 H 3.531104 3.836345 6.740424 2.706477 2.047883 46 H 4.207365 4.672728 5.545359 2.581722 5.135355 47 H 3.480988 4.401451 6.594069 3.918220 5.940726 48 H 4.619067 3.528800 4.881747 3.306429 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478206 6.440023 0.000000 9 N 9.221788 11.336026 7.628717 0.000000 10 C 1.319547 1.359518 5.765847 10.028968 0.000000 11 C 2.201706 1.320548 5.659926 11.372673 2.088753 12 C 2.435185 3.602513 3.347885 10.005318 3.474669 13 C 3.281580 4.363151 2.970040 10.017052 4.256038 14 C 4.614918 5.856617 2.477574 10.049215 5.711664 15 C 5.708345 6.852555 3.164736 10.351271 6.721962 16 C 4.746395 6.426387 1.301641 8.885746 6.005535 17 C 6.095556 8.072885 2.308068 7.753231 7.412698 18 C 5.300158 7.400044 1.381214 6.860128 6.607805 19 C 8.295245 10.461175 6.488171 1.157900 9.184334 20 C 5.688541 7.914102 2.466488 5.385958 6.922316 21 C 6.605522 8.850465 3.731729 4.830875 7.803733 22 C 7.327072 9.581329 4.877034 3.508206 8.423916 23 C 7.238195 9.460043 5.082547 2.596101 8.242358 24 C 6.411093 8.588926 4.250776 3.508679 7.410254 25 C 5.580377 7.773437 2.869361 4.832234 6.705606 26 C 3.969611 4.256901 4.434588 11.373177 4.567130 27 C 4.312657 4.309181 5.217372 11.586853 4.640868 28 C 5.377013 4.839421 6.565850 12.915743 5.455304 29 C 6.069525 5.299605 7.224106 13.979037 6.134885 30 C 5.831239 5.253261 6.684093 13.810314 6.078581 31 C 4.848579 4.749839 5.348268 12.569647 5.342699 32 H 2.099577 2.151986 6.398173 9.764789 1.080719 33 H 3.230004 2.150677 6.133222 12.301317 3.149908 34 H 3.211062 4.971295 1.980666 8.182141 4.333024 35 H 5.108516 6.102233 3.321221 10.943797 6.143110 36 H 6.971852 8.971922 3.350852 7.706124 8.278034 37 H 6.975583 9.170228 4.068831 5.637081 8.198615 38 H 8.161112 10.398734 5.836390 3.487354 9.230246 39 H 6.663082 8.735197 4.893384 3.488284 7.541216 40 H 5.157760 7.243408 2.520722 5.648095 6.253403 41 H 4.111611 4.389536 4.986055 10.811012 4.449065 42 H 7.006126 6.006442 8.299229 14.989440 6.942913 43 H 6.627993 5.931837 7.431495 14.702433 6.852187 44 H 3.263930 3.971578 4.035164 10.905914 4.128779 45 H 2.520537 4.196358 2.732959 9.136666 3.755408 46 H 5.582468 6.869960 2.968736 9.613686 6.583308 47 H 6.623253 7.853288 3.464851 10.531703 7.699155 48 H 6.029775 6.830699 4.169707 11.309387 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956814 2.518861 1.506650 2.483362 17 C 7.216109 4.762552 4.810842 3.914174 4.677978 18 C 6.679942 4.355452 4.268884 3.669822 4.344517 19 C 10.412480 8.933049 8.937493 8.922829 9.255357 20 C 7.406624 5.333732 5.287487 4.936682 5.475781 21 C 8.395572 6.366454 6.524361 6.143402 6.765569 22 C 9.282188 7.446362 7.594298 7.342909 7.879926 23 C 9.283245 7.636375 7.628870 7.537182 7.918794 24 C 8.400598 6.804280 6.608380 6.600206 6.859781 25 C 7.416425 5.607164 5.351367 5.237279 5.549105 26 C 3.205054 2.506499 1.523988 2.531164 3.006685 27 C 3.591352 3.568493 2.536906 3.623829 3.675717 28 C 4.220117 4.698522 3.806954 4.769014 4.684303 29 C 4.521512 5.054151 4.348047 5.121370 5.137975 30 C 4.215618 4.367804 3.843124 4.414513 4.680414 31 C 3.560049 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460524 5.181540 6.618165 7.567672 33 H 1.081516 2.857154 3.536855 4.810822 5.839709 34 H 4.345008 2.644034 1.931057 2.511129 3.073734 35 H 4.878021 2.762763 2.165341 1.093001 2.159957 36 H 8.138801 5.719205 5.868821 4.950113 5.679113 37 H 8.631017 6.513443 6.807132 6.304105 7.042809 38 H 10.121050 8.305989 8.554352 8.274362 8.861064 39 H 8.655450 7.268928 6.957701 7.080554 7.202505 40 H 6.863131 5.126816 4.639517 4.612942 4.771870 41 H 3.903444 3.820201 2.739498 3.875166 3.819337 42 H 5.345153 6.099150 5.430978 6.173195 6.107130 43 H 4.869460 5.044343 4.688180 5.085112 5.397615 44 H 2.736868 1.091228 2.188882 2.811068 4.234806 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000146 4.197922 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861039 6.236396 5.759128 10.320617 6.778025 27 C 4.886955 7.253006 6.586175 10.598147 7.418834 28 C 6.137008 8.538141 7.936203 11.945587 8.800212 29 C 6.574821 8.974268 8.560964 12.969372 9.574446 30 C 5.854363 8.178969 7.946968 12.751165 9.092727 31 C 4.506401 6.813588 6.585580 11.491149 7.752209 32 H 6.800962 8.037795 7.141613 9.013452 7.249288 33 H 5.688442 7.594417 7.199036 11.309744 8.077216 34 H 2.491257 4.247037 3.231132 7.128130 3.831416 35 H 2.120782 4.258903 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724641 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776131 4.027188 2.685652 4.597742 2.150615 41 H 4.925265 7.181242 6.338301 9.865990 6.985620 42 H 7.639987 10.041018 9.639102 13.994556 10.647901 43 H 6.488034 8.719359 8.630779 13.625232 9.850590 44 H 3.343485 5.070207 4.941649 9.816845 6.063086 45 H 2.571172 3.922970 3.505249 8.052852 4.428930 46 H 2.756832 4.791380 4.174446 8.554488 5.069062 47 H 2.695190 4.494807 4.396059 9.427227 5.581489 48 H 3.437664 5.711778 5.399367 10.229808 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087102 9.049380 7.956431 6.741366 27 C 8.739941 9.658225 9.424167 8.217716 7.125160 28 C 10.121839 11.044144 10.792504 9.567754 8.495620 29 C 10.855149 11.876519 11.753656 10.587251 9.435004 30 C 10.305349 11.424059 11.462461 10.392209 9.154386 31 C 8.942292 10.082115 10.176102 9.154752 7.887674 32 H 8.048644 8.503729 8.213398 7.426308 6.909876 33 H 9.089032 10.063288 10.127747 9.233055 8.166771 34 H 5.156336 6.042669 5.873927 4.757771 3.575238 35 H 6.798051 8.069640 8.394679 7.545855 6.169773 36 H 2.924922 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328005 9.131632 8.763887 7.502348 6.511030 42 H 11.934477 12.946265 12.797317 11.611560 10.479515 43 H 11.012989 12.183748 12.307890 11.286808 10.016980 44 H 7.009445 8.170193 8.489780 7.732991 6.498206 45 H 5.364059 6.455504 6.741321 6.028959 4.846417 46 H 6.425887 7.411570 7.280906 6.125745 4.894315 47 H 6.780934 7.934562 8.076216 7.110901 5.798637 48 H 7.825966 8.926844 8.916362 7.805760 6.523888 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535153 5.465440 6.248014 7.018887 7.073660 33 H 3.043400 3.535435 3.903470 3.882115 3.429772 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021997 4.969542 5.021416 4.065670 36 H 7.287434 8.326978 9.605650 10.008367 9.166583 37 H 8.326529 9.166687 10.530585 11.147763 10.474254 38 H 10.060938 10.677060 12.063188 12.864141 12.365065 39 H 8.193318 8.272430 9.574418 10.688377 10.633583 40 H 5.932052 6.200060 7.551023 8.542389 8.354861 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916493 4.968065 4.034079 45 H 3.457216 4.471213 5.688317 6.113556 5.417253 46 H 3.347718 3.694722 4.801083 5.517404 5.290668 47 H 4.007779 4.731278 5.657185 5.990697 5.435999 48 H 2.667944 3.178249 3.939115 4.281689 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961687 4.921674 0.000000 35 H 2.796334 7.125310 4.721909 3.516438 0.000000 36 H 7.805327 8.858819 8.519182 5.287647 5.201734 37 H 9.092695 8.513538 9.254333 5.685283 6.805146 38 H 11.009546 9.271978 10.903645 7.066641 8.938745 39 H 9.468716 7.461921 9.518702 5.038179 8.088736 40 H 7.144392 6.516405 7.579697 2.784596 5.628421 41 H 3.371822 5.125747 4.123385 3.185476 4.516188 42 H 3.388289 7.777622 4.644120 6.937029 6.028221 43 H 2.134511 7.867170 3.943993 6.556891 4.533768 44 H 2.798990 5.164916 2.695692 3.630445 2.580865 45 H 4.098880 4.603510 3.799222 2.525211 3.094385 46 H 4.288906 7.318333 6.175767 2.625870 3.062902 47 H 4.442383 8.544997 6.759646 3.896191 2.514973 48 H 3.112255 7.776647 5.646735 3.726839 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867449 10.173459 7.452325 5.538398 42 H 11.070575 12.230851 13.938215 11.673713 9.567584 43 H 9.655051 11.096153 13.091509 11.582466 9.261796 44 H 5.956354 7.008696 8.972732 8.261501 6.070581 45 H 4.828825 5.473600 7.276907 6.600892 4.538048 46 H 5.804531 6.861493 8.438843 6.353896 4.009579 47 H 5.388517 6.969293 8.867957 7.527657 5.133024 48 H 6.710697 8.105675 9.918594 8.071353 5.681015 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965345 4.505846 0.000000 45 H 4.552378 7.168955 6.066301 1.778141 0.000000 46 H 3.523207 6.480502 6.127459 4.755512 4.377110 47 H 4.896291 6.911280 6.020666 4.916134 4.848292 48 H 3.518209 5.184328 4.622903 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988539907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1713. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1713. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000003001 -0.000001274 2 9 -0.000000990 -0.000001319 -0.000000271 3 9 0.000001093 0.000003003 0.000000955 4 8 0.000000447 0.000000908 0.000000240 5 7 -0.000002155 0.000000720 0.000000839 6 7 -0.000002193 0.000001552 0.000001315 7 7 -0.000002939 0.000002160 0.000001761 8 7 0.000000622 -0.000000987 -0.000000472 9 7 0.000001329 0.000001185 0.000000174 10 6 -0.000002613 0.000002330 0.000001699 11 6 -0.000002516 0.000001198 0.000001364 12 6 -0.000001338 -0.000000250 0.000000288 13 6 -0.000000098 -0.000000046 0.000000029 14 6 0.000000560 -0.000001106 -0.000000683 15 6 0.000001886 -0.000000870 -0.000000918 16 6 0.000000473 -0.000001602 -0.000000773 17 6 0.000000226 -0.000002705 -0.000001189 18 6 0.000000490 -0.000001565 -0.000000840 19 6 0.000000901 0.000000880 -0.000000204 20 6 0.000000582 -0.000000951 -0.000000594 21 6 0.000000189 -0.000001506 -0.000000746 22 6 0.000000432 -0.000000990 -0.000000524 23 6 0.000001066 0.000000093 -0.000000113 24 6 0.000001381 0.000000705 -0.000000004 25 6 0.000001178 0.000000167 -0.000000266 26 6 -0.000000004 0.000000434 0.000000168 27 6 0.000000533 0.000001542 0.000000502 28 6 0.000000567 0.000001934 0.000000621 29 6 0.000000113 0.000001246 0.000000503 30 6 -0.000000431 0.000000125 0.000000195 31 6 -0.000000475 -0.000000253 0.000000010 32 1 -0.000002892 0.000003000 0.000002100 33 1 -0.000002637 0.000000849 0.000001103 34 1 0.000000492 0.000000561 0.000000105 35 1 0.000000134 -0.000001775 -0.000000786 36 1 -0.000000002 -0.000003385 -0.000001425 37 1 -0.000000318 -0.000002368 -0.000000898 38 1 -0.000000004 -0.000001367 -0.000000589 39 1 0.000001840 0.000001590 0.000000122 40 1 0.000001557 0.000000567 -0.000000210 41 1 0.000000902 0.000002101 0.000000621 42 1 0.000000165 0.000001589 0.000000618 43 1 -0.000000799 -0.000000434 0.000000051 44 1 -0.000001906 -0.000000913 0.000000144 45 1 -0.000001541 -0.000000603 0.000000211 46 1 0.000002343 -0.000000190 -0.000000746 47 1 0.000002353 -0.000001653 -0.000001372 48 1 0.000002012 -0.000000598 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 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 0.000000253 RMS 0.000000038 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 97 DE= -3.64D-12 DEPred=-8.42D-12 R= 4.32D-01 Trust test= 4.32D-01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00251 0.00314 0.00393 0.00697 Eigenvalues --- 0.00809 0.01019 0.01272 0.01403 0.01645 Eigenvalues --- 0.01733 0.01820 0.01920 0.02099 0.02111 Eigenvalues --- 0.02152 0.02161 0.02193 0.02198 0.02204 Eigenvalues --- 0.02211 0.02213 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02269 0.02293 0.02299 0.02419 Eigenvalues --- 0.02491 0.02717 0.02958 0.03645 0.04420 Eigenvalues --- 0.04774 0.04955 0.05198 0.05420 0.05563 Eigenvalues --- 0.05663 0.05965 0.06001 0.06742 0.07050 Eigenvalues --- 0.07975 0.08505 0.08801 0.09491 0.12848 Eigenvalues --- 0.14552 0.15613 0.15917 0.15969 0.15988 Eigenvalues --- 0.15997 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16022 0.16048 0.16250 0.17647 0.17856 Eigenvalues --- 0.19016 0.19684 0.21805 0.21983 0.22177 Eigenvalues --- 0.22911 0.22965 0.23343 0.23664 0.24111 Eigenvalues --- 0.24645 0.24844 0.24881 0.24966 0.25090 Eigenvalues --- 0.25233 0.25630 0.25930 0.26218 0.27297 Eigenvalues --- 0.28538 0.29491 0.30191 0.30412 0.31288 Eigenvalues --- 0.33342 0.33891 0.34443 0.34515 0.34626 Eigenvalues --- 0.34635 0.34740 0.34943 0.35387 0.35491 Eigenvalues --- 0.35507 0.35535 0.35549 0.35593 0.35598 Eigenvalues --- 0.35836 0.36003 0.36196 0.36511 0.37822 Eigenvalues --- 0.39253 0.39366 0.40257 0.42525 0.42670 Eigenvalues --- 0.43146 0.43937 0.45825 0.46052 0.46594 Eigenvalues --- 0.46679 0.46980 0.47094 0.47479 0.47690 Eigenvalues --- 0.48050 0.49232 0.50339 0.50484 0.52769 Eigenvalues --- 0.53287 0.53640 0.54265 0.56164 0.60090 Eigenvalues --- 0.65102 0.68277 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.55873168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74914 0.25086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 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0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.161317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.946541 6.664035 2 9 0 -2.012788 10.802621 2.890053 3 9 0 2.348996 9.531850 -0.058549 4 8 0 1.107085 8.410653 4.440566 5 7 0 1.134646 11.169495 5.058016 6 7 0 2.181890 10.899893 5.862990 7 7 0 2.704166 12.552648 4.414226 8 7 0 -0.482827 7.355915 6.490468 9 7 0 3.712392 4.226304 12.040512 10 6 0 3.095855 11.753462 5.441928 11 6 0 1.464726 12.150896 4.199206 12 6 0 -0.086671 10.392512 5.137512 13 6 0 -0.045096 9.172609 4.181973 14 6 0 -1.330092 8.307377 4.365561 15 6 0 -1.303021 7.078772 3.446452 16 6 0 -1.462947 7.860296 5.798202 17 6 0 -2.194771 7.255474 8.035245 18 6 0 -0.875927 7.013148 7.769427 19 6 0 2.938009 4.699474 11.321364 20 6 0 0.107564 6.424894 8.696868 21 6 0 -0.142893 6.372996 10.074338 22 6 0 0.779661 5.805083 10.938672 23 6 0 1.975807 5.286760 10.428234 24 6 0 2.242424 5.340816 9.055905 25 6 0 1.310260 5.907814 8.199579 26 6 0 0.060307 9.664761 2.743496 27 6 0 1.174496 9.354238 1.964881 28 6 0 1.264611 9.844098 0.671038 29 6 0 0.284940 10.642491 0.103244 30 6 0 -0.831516 10.958361 0.871047 31 6 0 -0.921440 10.467658 2.162807 32 1 0 4.075725 11.805764 5.894778 33 1 0 0.778469 12.534907 3.456736 34 1 0 0.975852 7.977042 5.303252 35 1 0 -2.195565 8.927413 4.118247 36 1 0 -2.751323 7.050734 8.937712 37 1 0 -1.056947 6.793860 10.479189 38 1 0 0.584545 5.768025 12.004340 39 1 0 3.171471 4.937946 8.668704 40 1 0 1.505917 5.947233 7.134308 41 1 0 1.965228 8.737806 2.372445 42 1 0 0.398077 11.004570 -0.911457 43 1 0 -1.631137 11.579031 0.484321 44 1 0 -0.934610 11.038103 4.903014 45 1 0 -0.171769 10.052268 6.171078 46 1 0 -0.414818 6.478783 3.655080 47 1 0 -2.190642 6.464202 3.610641 48 1 0 -1.282570 7.385412 2.398279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827344 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661085 4.226016 4.800152 0.000000 5 N 5.455121 3.839401 5.507791 2.827227 0.000000 6 N 5.986234 5.142289 6.079810 3.061831 1.348105 7 N 7.641720 5.256933 5.408981 4.439311 2.188829 8 N 2.555538 5.213785 7.459460 2.800427 4.383095 9 N 9.343929 12.639483 13.281376 9.058454 10.178798 10 C 7.259288 5.789162 5.979013 4.016504 2.082005 11 C 6.584658 3.952826 5.076398 3.765047 1.345234 12 C 4.072709 2.988175 5.802781 2.416310 1.449702 13 C 4.022274 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723138 3.831501 5.624931 2.927589 5.027263 16 C 1.734242 4.173360 7.185161 2.958232 4.271553 17 C 1.717015 6.252070 9.557051 5.015816 5.938727 18 C 2.539577 6.281787 8.832961 4.119062 5.354378 19 C 8.188857 11.525875 12.377448 8.029353 9.183834 20 C 3.984578 7.574925 9.556910 4.801916 6.066909 21 C 4.696791 8.644770 10.902444 6.119958 7.057053 22 C 6.071796 9.876914 11.717102 7.008679 7.967750 23 C 6.755482 10.156662 11.319571 6.809226 8.009579 24 C 6.293523 9.271239 10.032417 5.658113 7.154284 25 C 4.977550 7.949393 9.077957 4.520582 6.130705 26 C 5.240607 2.369373 3.620390 2.355542 2.962335 27 C 6.417433 3.621123 2.346331 2.650266 3.586674 28 C 7.575643 4.072363 1.343759 4.035953 4.584664 29 C 7.801408 3.615453 2.349474 4.946654 5.054652 30 C 6.868295 2.344365 3.607595 4.794837 4.630452 31 C 5.548469 1.353561 4.062746 3.678909 3.619710 32 H 8.064153 6.863283 6.602603 4.738600 3.123292 33 H 6.733446 3.333626 4.882841 4.252692 2.134318 34 H 4.167504 4.768584 5.749075 0.974407 3.205793 35 H 2.834127 2.249060 6.201935 3.358337 4.123154 36 H 2.452944 7.155157 10.634938 6.079557 6.864181 37 H 4.417866 8.635901 11.407934 6.615287 7.303313 38 H 6.771312 10.731427 12.759035 8.029148 8.816457 39 H 7.120635 9.729531 9.896735 5.847951 7.484513 40 H 4.918394 7.346413 8.080684 3.672023 5.632126 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833867 4.506055 2.588908 5.989595 6.017005 43 H 7.290953 2.556563 4.508561 5.760934 5.360594 44 H 4.095579 2.295633 6.137424 3.359445 2.079209 45 H 3.531103 3.836341 6.740426 2.706482 2.047883 46 H 4.207364 4.672724 5.545352 2.581723 5.135352 47 H 3.480984 4.401450 6.594069 3.918221 5.940725 48 H 4.619064 3.528793 4.881749 3.306434 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478194 6.440010 0.000000 9 N 9.221768 11.335994 7.628717 0.000000 10 C 1.319547 1.359518 5.765832 10.028935 0.000000 11 C 2.201706 1.320548 5.659919 11.372653 2.088753 12 C 2.435184 3.602513 3.347887 10.005320 3.474669 13 C 3.281584 4.363146 2.970039 10.017049 4.256038 14 C 4.614916 5.856614 2.477574 10.049214 5.711661 15 C 5.708346 6.852550 3.164737 10.351271 6.721960 16 C 4.746386 6.426382 1.301641 8.885746 6.005526 17 C 6.095543 8.072882 2.308068 7.753232 7.412686 18 C 5.300144 7.400033 1.381214 6.860127 6.607789 19 C 8.295224 10.461146 6.488170 1.157901 9.184303 20 C 5.688524 7.914085 2.466488 5.385958 6.922294 21 C 6.605518 8.850465 3.731730 4.830875 7.803726 22 C 7.327065 9.581323 4.877035 3.508206 8.423904 23 C 7.238175 9.460017 5.082547 2.596100 8.242329 24 C 6.411061 8.588883 4.250774 3.508679 7.410210 25 C 5.580344 7.773397 2.869359 4.832233 6.705564 26 C 3.969623 4.256903 4.434587 11.373172 4.567139 27 C 4.312673 4.309177 5.217370 11.586845 4.640878 28 C 5.377031 4.839423 6.565848 12.915734 5.455320 29 C 6.069543 5.299615 7.224104 13.979030 6.134904 30 C 5.831255 5.253276 6.684093 13.810310 6.078600 31 C 4.848591 4.749852 5.348268 12.569644 5.342713 32 H 2.099577 2.151986 6.398155 9.764746 1.080719 33 H 3.230004 2.150677 6.133218 12.301301 3.149908 34 H 3.211057 4.971278 1.980663 8.182137 4.333011 35 H 5.108514 6.102237 3.321221 10.943796 6.143110 36 H 6.971838 8.971920 3.350852 7.706126 8.278022 37 H 6.975590 9.170244 4.068835 5.637080 8.198622 38 H 8.161113 10.398737 5.836391 3.487355 9.230243 39 H 6.663041 8.735139 4.893381 3.488283 7.541158 40 H 5.157715 7.243352 2.520717 5.648094 6.253347 41 H 4.111626 4.389524 4.986052 10.811002 4.449070 42 H 7.006146 6.006454 8.299227 14.989433 6.942935 43 H 6.628008 5.931858 7.431496 14.702430 6.852207 44 H 3.263929 3.971580 4.035174 10.905921 4.128779 45 H 2.520535 4.196359 2.732963 9.136674 3.755407 46 H 5.582469 6.869948 2.968739 9.613688 6.583303 47 H 6.623252 7.853284 3.464851 10.531701 7.699151 48 H 6.029782 6.830697 4.169709 11.309388 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956817 2.518861 1.506650 2.483362 17 C 7.216112 4.762558 4.810843 3.914174 4.677977 18 C 6.679939 4.355456 4.268884 3.669823 4.344517 19 C 10.412462 8.933051 8.937491 8.922828 9.255357 20 C 7.406615 5.333736 5.287487 4.936682 5.475781 21 C 8.395579 6.366469 6.524367 6.143404 6.765567 22 C 9.282190 7.446374 7.594302 7.342910 7.879924 23 C 9.283229 7.636377 7.628869 7.537182 7.918794 24 C 8.400567 6.804272 6.608373 6.600204 6.859783 25 C 7.416395 5.607155 5.351358 5.237277 5.549108 26 C 3.205051 2.506499 1.523988 2.531164 3.006683 27 C 3.591342 3.568493 2.536906 3.623830 3.675715 28 C 4.220111 4.698522 3.806954 4.769014 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137972 30 C 4.215627 4.367803 3.843124 4.414513 4.680410 31 C 3.560057 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181541 6.618162 7.567671 33 H 1.081516 2.857155 3.536846 4.810821 5.839702 34 H 4.344994 2.644035 1.931057 2.511129 3.073737 35 H 4.878025 2.762761 2.165341 1.093001 2.159957 36 H 8.138806 5.719211 5.868821 4.950113 5.679111 37 H 8.631040 6.513466 6.807144 6.304110 7.042806 38 H 10.121061 8.306007 8.554359 8.274364 8.861062 39 H 8.655405 7.268913 6.957688 7.080550 7.202509 40 H 6.863086 5.126796 4.639501 4.612938 4.771876 41 H 3.903427 3.820201 2.739498 3.875167 3.819337 42 H 5.345155 6.099149 5.430978 6.173195 6.107127 43 H 4.869474 5.044342 4.688180 5.085112 5.397611 44 H 2.736872 1.091228 2.188882 2.811072 4.234808 45 H 3.312195 1.091452 2.178620 2.765186 4.188675 46 H 6.000135 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024379 2.501950 3.721251 1.401016 22 C 5.973075 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195763 4.264043 1.438200 2.789858 24 C 5.539872 4.939267 3.765081 2.455089 2.421107 25 C 4.155656 3.758781 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759128 10.320613 6.778024 27 C 4.886954 7.253006 6.586174 10.598140 7.418831 28 C 6.137007 8.538141 7.936202 11.945579 8.800208 29 C 6.574821 8.974269 8.560964 12.969366 9.574444 30 C 5.854364 8.178972 7.946969 12.751161 9.092727 31 C 4.506402 6.813592 6.585582 11.491147 7.752209 32 H 6.800950 8.037777 7.141591 9.013411 7.249260 33 H 5.688444 7.594427 7.199038 11.309730 8.077213 34 H 2.491254 4.247034 3.231129 7.128126 3.831412 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735067 2.724641 4.588615 2.160761 38 H 6.861922 5.068611 4.649495 2.673397 3.405637 39 H 6.185285 5.879520 4.636442 2.673570 3.405780 40 H 3.776128 4.027191 2.685653 4.597741 2.150615 41 H 4.925264 7.181240 6.338298 9.865981 6.985615 42 H 7.639987 10.041019 9.639102 13.994549 10.647899 43 H 6.488036 8.719363 8.630782 13.625230 9.850591 44 H 3.343495 5.070223 4.941662 9.816854 6.063098 45 H 2.571171 3.922973 3.505254 8.052860 4.428937 46 H 2.756832 4.791380 4.174447 8.554489 5.069064 47 H 2.695189 4.494803 4.396057 9.427225 5.581488 48 H 3.437663 5.711776 5.399367 10.229809 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038548 9.087106 9.049377 7.956421 6.741356 27 C 8.739944 9.658225 9.424161 8.217703 7.125148 28 C 10.121842 11.044144 10.792498 9.567741 8.495608 29 C 10.855154 11.876522 11.753651 10.587240 9.434993 30 C 10.305356 11.424064 11.462458 10.392200 9.154377 31 C 8.942300 10.082121 10.176101 9.154744 7.887666 32 H 8.048629 8.503709 8.213360 7.426255 6.909827 33 H 9.089044 10.063295 10.127737 9.233028 8.166746 34 H 5.156338 6.042669 5.873922 4.757761 3.575226 35 H 6.798054 8.069641 8.394679 7.545852 6.169770 36 H 2.924919 4.245389 5.261085 5.279706 4.283405 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328005 9.131631 8.763879 7.502334 6.511016 42 H 11.934481 12.946267 12.797312 11.611547 10.479503 43 H 11.012997 12.183755 12.307889 11.286800 10.016972 44 H 7.009468 8.170214 8.489790 7.732990 6.498204 45 H 5.364077 6.455521 6.741330 6.028958 4.846414 46 H 6.425886 7.411569 7.280908 6.125749 4.894320 47 H 6.780928 7.934556 8.076215 7.110905 5.798641 48 H 7.825966 8.926844 8.916363 7.805763 6.523890 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535165 5.465455 6.248036 7.018912 7.073682 33 H 3.043388 3.535410 3.903447 3.882103 3.429772 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969545 5.021419 4.065672 36 H 7.287435 8.326977 9.605650 10.008369 9.166586 37 H 8.326540 9.166696 10.530594 11.147774 10.474268 38 H 10.060945 10.677065 12.063192 12.864147 12.365074 39 H 8.193303 8.272411 9.574399 10.688359 10.633568 40 H 5.932034 6.200040 7.551003 8.542371 8.354846 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347713 3.694716 4.801076 5.517397 5.290662 47 H 4.007779 4.731278 5.657185 5.990696 5.435998 48 H 2.667944 3.178251 3.939115 4.281686 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961675 4.921658 0.000000 35 H 2.796336 7.125310 4.721916 3.516437 0.000000 36 H 7.805330 8.858800 8.519195 5.287644 5.201734 37 H 9.092709 8.513537 9.254362 5.685289 6.805151 38 H 11.009556 9.271967 10.903662 7.066644 8.938748 39 H 9.468703 7.461854 9.518661 5.038166 8.088732 40 H 7.144377 6.516343 7.579655 2.784575 5.628416 41 H 3.371822 5.125757 4.123356 3.185476 4.516190 42 H 3.388288 7.777650 4.644108 6.937029 6.028224 43 H 2.134511 7.867193 3.944002 6.556891 4.533770 44 H 2.798985 5.164916 2.695697 3.630448 2.580868 45 H 4.098877 4.603508 3.799224 2.525216 3.094377 46 H 4.288900 7.318328 6.175752 2.625874 3.062902 47 H 4.442382 8.544994 6.759643 3.896191 2.514974 48 H 3.112250 7.776653 5.646726 3.726844 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305005 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294102 4.960019 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258014 8.867456 10.173460 7.452304 5.538376 42 H 11.070577 12.230862 13.938221 11.673694 9.567566 43 H 9.655056 11.096168 13.091520 11.582452 9.261781 44 H 5.956370 7.008730 8.972758 8.261492 6.070569 45 H 4.828827 5.473626 7.276929 6.600885 4.538034 46 H 5.804531 6.861491 8.438842 6.353902 4.009588 47 H 5.388512 6.969282 8.867949 7.527664 5.133034 48 H 6.710695 8.105674 9.918592 8.071357 5.681020 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523202 6.480495 6.127453 4.755514 4.377112 47 H 4.896291 6.911280 6.020664 4.916138 4.848289 48 H 3.518213 5.184326 4.622897 4.442626 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991693421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2592. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2592. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000171 -0.000003048 -0.000001335 2 9 -0.000000970 -0.000001331 -0.000000294 3 9 0.000001124 0.000002992 0.000000899 4 8 0.000000483 0.000000868 0.000000232 5 7 -0.000001976 0.000000805 0.000000974 6 7 -0.000002061 0.000001387 0.000001169 7 7 -0.000002948 0.000002247 0.000001933 8 7 0.000000554 -0.000000832 -0.000000631 9 7 0.000001201 0.000001262 0.000000091 10 6 -0.000002697 0.000002290 0.000001696 11 6 -0.000002625 0.000001197 0.000001229 12 6 -0.000001522 -0.000000348 0.000000317 13 6 -0.000000169 0.000000042 0.000000016 14 6 0.000000627 -0.000001108 -0.000000550 15 6 0.000001887 -0.000000834 -0.000000880 16 6 0.000000366 -0.000001560 -0.000000828 17 6 0.000000073 -0.000002759 -0.000001188 18 6 0.000000424 -0.000001572 -0.000000705 19 6 0.000001352 0.000000620 0.000000172 20 6 0.000000643 -0.000000983 -0.000000531 21 6 0.000000168 -0.000001497 -0.000000691 22 6 0.000000262 -0.000000913 -0.000000499 23 6 0.000000856 0.000000218 -0.000000238 24 6 0.000001379 0.000000743 -0.000000222 25 6 0.000001245 0.000000121 -0.000000313 26 6 0.000000004 0.000000414 0.000000144 27 6 0.000000569 0.000001509 0.000000470 28 6 0.000000500 0.000001931 0.000000748 29 6 0.000000164 0.000001267 0.000000405 30 6 -0.000000395 0.000000149 0.000000202 31 6 -0.000000520 -0.000000233 0.000000069 32 1 -0.000002883 0.000003004 0.000002080 33 1 -0.000002636 0.000000877 0.000001084 34 1 0.000000509 0.000000562 0.000000088 35 1 0.000000136 -0.000001778 -0.000000785 36 1 0.000000035 -0.000003421 -0.000001428 37 1 -0.000000316 -0.000002358 -0.000000901 38 1 0.000000015 -0.000001378 -0.000000553 39 1 0.000001880 0.000001571 0.000000128 40 1 0.000001557 0.000000568 -0.000000216 41 1 0.000000883 0.000002105 0.000000615 42 1 0.000000154 0.000001584 0.000000634 43 1 -0.000000812 -0.000000426 0.000000051 44 1 -0.000001925 -0.000000932 0.000000181 45 1 -0.000001469 -0.000000545 0.000000183 46 1 0.000002329 -0.000000188 -0.000000765 47 1 0.000002356 -0.000001661 -0.000001393 48 1 0.000002018 -0.000000629 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000034 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 98 DE= -1.36D-11 DEPred=-5.16D-12 R= 2.64D+00 Trust test= 2.64D+00 RLast= 5.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00260 0.00301 0.00364 0.00700 Eigenvalues --- 0.00770 0.01000 0.01295 0.01439 0.01650 Eigenvalues --- 0.01742 0.01822 0.01922 0.02099 0.02107 Eigenvalues --- 0.02152 0.02161 0.02193 0.02198 0.02205 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02244 Eigenvalues --- 0.02268 0.02268 0.02294 0.02299 0.02410 Eigenvalues --- 0.02491 0.02734 0.02961 0.03689 0.04409 Eigenvalues --- 0.04782 0.04922 0.05146 0.05434 0.05564 Eigenvalues --- 0.05664 0.05975 0.06001 0.06730 0.07072 Eigenvalues --- 0.07979 0.08461 0.08809 0.09471 0.12816 Eigenvalues --- 0.14546 0.15527 0.15929 0.15969 0.15988 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16025 0.16060 0.16271 0.17545 0.17876 Eigenvalues --- 0.19057 0.19784 0.21834 0.21950 0.22025 Eigenvalues --- 0.22853 0.22950 0.23330 0.23663 0.24165 Eigenvalues --- 0.24655 0.24834 0.24865 0.24951 0.25111 Eigenvalues --- 0.25213 0.25633 0.25934 0.26155 0.26988 Eigenvalues --- 0.28607 0.29461 0.30215 0.30447 0.31354 Eigenvalues --- 0.33356 0.33918 0.34366 0.34531 0.34603 Eigenvalues --- 0.34640 0.34721 0.34981 0.35393 0.35491 Eigenvalues --- 0.35509 0.35529 0.35549 0.35596 0.35610 Eigenvalues --- 0.35840 0.36002 0.36193 0.36511 0.37737 Eigenvalues --- 0.39088 0.39421 0.40476 0.42558 0.42721 Eigenvalues --- 0.43079 0.43876 0.45827 0.46014 0.46608 Eigenvalues --- 0.46887 0.47003 0.47107 0.47441 0.47706 Eigenvalues --- 0.48045 0.49383 0.50313 0.50722 0.52735 Eigenvalues --- 0.53127 0.53647 0.54272 0.56074 0.60054 Eigenvalues --- 0.65097 0.68196 1.30220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.93785709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36726585D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 0.00000 0.00000 -0.00000 -0.00000 3.12098 D3 0.00719 0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23396 -0.00000 0.00000 -0.00001 -0.00001 1.23394 D6 -0.88608 0.00000 0.00000 -0.00001 -0.00001 -0.88609 D7 -2.98414 0.00000 0.00000 -0.00001 -0.00001 -2.98416 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D12 -3.07900 -0.00000 0.00000 -0.00000 -0.00000 -3.07900 D13 0.07113 0.00000 0.00000 -0.00000 -0.00000 0.07113 D14 -1.57313 0.00000 0.00000 0.00001 0.00001 -1.57312 D15 2.57187 0.00000 0.00000 0.00001 0.00001 2.57187 D16 0.51913 0.00000 0.00000 0.00001 0.00001 0.51914 D17 1.49139 0.00000 0.00000 0.00001 0.00001 1.49140 D18 -0.64680 0.00000 0.00000 0.00001 0.00001 -0.64679 D19 -2.69954 0.00000 0.00000 0.00001 0.00001 -2.69953 D20 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D21 3.13164 -0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D26 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12768 -0.00000 0.00000 0.00000 0.00000 -3.12768 D28 0.01256 0.00000 0.00000 0.00000 0.00000 0.01257 D29 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D30 0.94666 -0.00000 0.00000 0.00000 0.00000 0.94666 D31 3.07382 -0.00000 0.00000 0.00000 0.00000 3.07382 D32 -1.09377 0.00000 0.00000 0.00000 0.00000 -1.09377 D33 3.06752 0.00000 0.00000 0.00000 0.00000 3.06752 D34 -1.08851 0.00000 0.00000 0.00000 0.00000 -1.08851 D35 1.02709 0.00000 0.00000 0.00000 0.00000 1.02709 D36 -1.11051 0.00000 0.00000 0.00000 0.00000 -1.11050 D37 1.01665 0.00000 0.00000 0.00000 0.00000 1.01666 D38 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D39 -1.00917 0.00000 0.00000 -0.00000 -0.00000 -1.00917 D40 1.11391 0.00000 0.00000 -0.00000 -0.00000 1.11391 D41 -3.10454 0.00000 0.00000 -0.00000 -0.00000 -3.10454 D42 -3.12506 0.00000 0.00000 -0.00000 -0.00000 -3.12507 D43 -1.00199 0.00000 0.00000 -0.00000 -0.00000 -1.00199 D44 1.06275 0.00000 0.00000 -0.00000 -0.00000 1.06275 D45 1.05378 -0.00000 0.00000 -0.00000 -0.00000 1.05377 D46 -3.10633 0.00000 0.00000 -0.00000 -0.00000 -3.10633 D47 -1.04159 0.00000 0.00000 -0.00000 -0.00000 -1.04160 D48 -0.02128 0.00000 0.00000 -0.00000 -0.00000 -0.02128 D49 -3.13104 0.00000 0.00000 -0.00000 -0.00000 -3.13104 D50 2.04774 -0.00000 0.00000 -0.00000 -0.00000 2.04774 D51 -1.06202 0.00000 0.00000 0.00000 0.00000 -1.06202 D52 -2.12329 0.00000 0.00000 -0.00000 -0.00000 -2.12329 D53 1.05013 0.00000 0.00000 -0.00000 -0.00000 1.05013 D54 1.01279 0.00000 0.00000 -0.00000 -0.00000 1.01279 D55 3.10674 0.00000 0.00000 -0.00000 -0.00000 3.10674 D56 -1.08285 0.00000 0.00000 -0.00000 -0.00000 -1.08285 D57 -1.11998 -0.00000 0.00000 -0.00000 -0.00000 -1.11998 D58 0.97397 -0.00000 0.00000 -0.00000 -0.00000 0.97397 D59 3.06757 -0.00000 0.00000 -0.00000 -0.00000 3.06757 D60 3.09453 0.00000 0.00000 -0.00000 -0.00000 3.09453 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99889 0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.35123 0.00000 0.00000 0.00003 0.00003 2.35126 D64 -0.81266 0.00000 0.00000 0.00003 0.00003 -0.81263 D65 -1.79286 0.00000 0.00000 0.00004 0.00004 -1.79283 D66 1.32644 0.00000 0.00000 0.00003 0.00003 1.32647 D67 0.28821 0.00000 0.00000 0.00003 0.00003 0.28825 D68 -2.87567 0.00000 0.00000 0.00003 0.00003 -2.87564 D69 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D70 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D71 3.10487 0.00000 0.00000 -0.00000 -0.00000 3.10487 D72 -0.02266 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D73 2.86111 -0.00000 0.00000 -0.00002 -0.00002 2.86109 D74 -0.28170 -0.00000 0.00000 -0.00002 -0.00002 -0.28171 D75 -0.29520 -0.00000 0.00000 -0.00002 -0.00002 -0.29522 D76 2.84518 0.00000 0.00000 -0.00002 -0.00002 2.84516 D77 3.12897 0.00000 0.00000 0.00000 0.00000 3.12897 D78 -0.03106 0.00000 0.00000 -0.00000 -0.00000 -0.03106 D79 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01143 D80 3.11174 -0.00000 0.00000 -0.00000 -0.00000 3.11174 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D82 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D83 0.00801 -0.00000 0.00000 0.00000 0.00000 0.00801 D84 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D85 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 -0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D96 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000024 0.000004 NO Predicted change in Energy=-8.098647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.946490 6.664015 2 9 0 -2.012781 10.802636 2.890067 3 9 0 2.348985 9.531853 -0.058557 4 8 0 1.107080 8.410634 4.440554 5 7 0 1.134662 11.169475 5.058019 6 7 0 2.181912 10.899859 5.862980 7 7 0 2.704180 12.552632 4.414233 8 7 0 -0.482828 7.355919 6.490467 9 7 0 3.712404 4.226362 12.040533 10 6 0 3.095876 11.753430 5.441920 11 6 0 1.464737 12.150886 4.199219 12 6 0 -0.086659 10.392498 5.137518 13 6 0 -0.045096 9.172600 4.181971 14 6 0 -1.330098 8.307378 4.365558 15 6 0 -1.303041 7.078779 3.446439 16 6 0 -1.462953 7.860286 5.798196 17 6 0 -2.194785 7.255427 8.035227 18 6 0 -0.875933 7.013134 7.769419 19 6 0 2.938019 4.699520 11.321379 20 6 0 0.107561 6.424894 8.696866 21 6 0 -0.142900 6.372999 10.074336 22 6 0 0.779657 5.805101 10.938675 23 6 0 1.975812 5.286790 10.428243 24 6 0 2.242433 5.340844 9.055915 25 6 0 1.310266 5.907827 8.199584 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174489 9.354236 1.964876 28 6 0 1.264604 9.844104 0.671036 29 6 0 0.284938 10.642509 0.103250 30 6 0 -0.831514 10.958382 0.871059 31 6 0 -0.921437 10.467670 2.162816 32 1 0 4.075750 11.805723 5.894762 33 1 0 0.778474 12.534910 3.456760 34 1 0 0.975851 7.977028 5.303243 35 1 0 -2.195567 8.927422 4.118252 36 1 0 -2.751341 7.050667 8.937687 37 1 0 -1.056960 6.793855 10.479181 38 1 0 0.584539 5.768044 12.004343 39 1 0 3.171487 4.937984 8.668719 40 1 0 1.505927 5.947245 7.134313 41 1 0 1.965218 8.737795 2.372433 42 1 0 0.398074 11.004594 -0.911449 43 1 0 -1.631132 11.579060 0.484340 44 1 0 -0.934596 11.038095 4.903029 45 1 0 -0.171752 10.052248 6.171082 46 1 0 -0.414841 6.478782 3.655059 47 1 0 -2.190666 6.464215 3.610628 48 1 0 -1.282592 7.385427 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827360 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661094 4.226017 4.800151 0.000000 5 N 5.455156 3.839398 5.507788 2.827230 0.000000 6 N 5.986273 5.142286 6.079798 3.061829 1.348105 7 N 7.641756 5.256927 5.408984 4.439321 2.188829 8 N 2.555538 5.213779 7.459462 2.800424 4.383080 9 N 9.343929 12.639468 13.281382 9.058451 10.178756 10 C 7.259327 5.789157 5.979005 4.016507 2.082005 11 C 6.584690 3.952820 5.076404 3.765056 1.345234 12 C 4.072741 2.988175 5.802780 2.416311 1.449703 13 C 4.022287 2.863183 4.882905 1.405336 2.479274 14 C 2.842522 2.978161 5.882838 2.440518 3.840071 15 C 3.723117 3.831500 5.624932 2.927590 5.027263 16 C 1.734242 4.173362 7.185162 2.958234 4.271557 17 C 1.717015 6.252078 9.557055 5.015824 5.938750 18 C 2.539577 6.281785 8.832964 4.119065 5.354378 19 C 8.188857 11.525861 12.377453 8.029350 9.183796 20 C 3.984578 7.574918 9.556914 4.801916 6.066893 21 C 4.696790 8.644759 10.902448 6.119960 7.057038 22 C 6.071796 9.876900 11.717106 7.008680 7.967726 23 C 6.755482 10.156649 11.319576 6.809223 8.009546 24 C 6.293523 9.271229 10.032422 5.658109 7.154249 25 C 4.977550 7.949387 9.077961 4.520579 6.130677 26 C 5.240617 2.369373 3.620390 2.355542 2.962334 27 C 6.417439 3.621123 2.346331 2.650266 3.586672 28 C 7.575648 4.072362 1.343759 4.035953 4.584661 29 C 7.801415 3.615453 2.349474 4.946654 5.054648 30 C 6.868305 2.344364 3.607595 4.794837 4.630447 31 C 5.548481 1.353561 4.062747 3.678909 3.619707 32 H 8.064193 6.863277 6.602590 4.738602 3.123291 33 H 6.733474 3.333619 4.882858 4.252704 2.134318 34 H 4.167515 4.768584 5.749076 0.974407 3.205788 35 H 2.834129 2.249061 6.201937 3.358337 4.123153 36 H 2.452944 7.155169 10.634942 6.079566 6.864213 37 H 4.417865 8.635889 11.407937 6.615291 7.303305 38 H 6.771311 10.731412 12.759039 8.029149 8.816434 39 H 7.120635 9.729522 9.896741 5.847945 7.484471 40 H 4.918394 7.346410 8.080689 3.672016 5.632097 41 H 6.582737 4.511761 2.586023 2.262865 3.716889 42 H 8.833873 4.506055 2.588908 5.989595 6.017000 43 H 7.290964 2.556563 4.508561 5.760934 5.360589 44 H 4.095611 2.295634 6.137426 3.359446 2.079209 45 H 3.531143 3.836343 6.740425 2.706481 2.047883 46 H 4.207344 4.672723 5.545351 2.581724 5.135354 47 H 3.480950 4.401449 6.594070 3.918221 5.940726 48 H 4.619046 3.528791 4.881751 3.306435 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478179 6.439999 0.000000 9 N 9.221721 11.335949 7.628718 0.000000 10 C 1.319548 1.359518 5.765820 10.028886 0.000000 11 C 2.201706 1.320549 5.659906 11.372612 2.088753 12 C 2.435184 3.602513 3.347870 10.005285 3.474669 13 C 3.281581 4.363150 2.970033 10.017039 4.256038 14 C 4.614915 5.856616 2.477576 10.049217 5.711662 15 C 5.708345 6.852554 3.164753 10.351300 6.721962 16 C 4.746392 6.426388 1.301641 8.885747 6.005533 17 C 6.095573 8.072907 2.308068 7.753231 7.412716 18 C 5.300147 7.400036 1.381214 6.860128 6.607793 19 C 8.295181 10.461105 6.488171 1.157900 9.184259 20 C 5.688510 7.914072 2.466488 5.385958 6.922282 21 C 6.605508 8.850452 3.731729 4.830875 7.803716 22 C 7.327043 9.581300 4.877034 3.508206 8.423883 23 C 7.238138 9.459984 5.082548 2.596100 8.242293 24 C 6.411017 8.588848 4.250777 3.508679 7.410168 25 C 5.580310 7.773371 2.869362 4.832234 6.705534 26 C 3.969616 4.256904 4.434584 11.373166 4.567134 27 C 4.312663 4.309181 5.217370 11.586844 4.640873 28 C 5.377020 4.839423 6.565848 12.915735 5.455311 29 C 6.069533 5.299611 7.224104 13.979027 6.134894 30 C 5.831246 5.253270 6.684091 13.810302 6.078590 31 C 4.848585 4.749847 5.348265 12.569634 5.342706 32 H 2.099577 2.151986 6.398144 9.764693 1.080719 33 H 3.230004 2.150677 6.133206 12.301263 3.149908 34 H 3.211047 4.971278 1.980662 8.182132 4.333007 35 H 5.108513 6.102235 3.321220 10.943794 6.143109 36 H 6.971878 8.971954 3.350852 7.706124 8.278061 37 H 6.975592 9.170239 4.068831 5.637080 8.198624 38 H 8.161094 10.398715 5.836390 3.487354 9.230225 39 H 6.662986 8.735095 4.893385 3.488284 7.541105 40 H 5.157676 7.243326 2.520723 5.648095 6.253312 41 H 4.111617 4.389532 4.986052 10.811006 4.449067 42 H 7.006135 6.006449 8.299227 14.989431 6.942923 43 H 6.628000 5.931849 7.431493 14.702420 6.852197 44 H 3.263930 3.971579 4.035154 10.905883 4.128779 45 H 2.520536 4.196358 2.732941 9.136633 3.755408 46 H 5.582469 6.869955 2.968759 9.613726 6.583306 47 H 6.623252 7.853287 3.464870 10.531739 7.699153 48 H 6.029780 6.830701 4.169722 11.309418 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826967 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216133 4.762576 4.810852 3.914174 4.677968 18 C 6.679938 4.355452 4.268884 3.669824 4.344523 19 C 10.412425 8.933018 8.937481 8.922831 9.255384 20 C 7.406601 5.333719 5.287482 4.936684 5.475796 21 C 8.395563 6.366452 6.524362 6.143404 6.765579 22 C 9.282166 7.446351 7.594295 7.342910 7.879942 23 C 9.283198 7.636348 7.628860 7.537185 7.918819 24 C 8.400534 6.804242 6.608364 6.600209 6.859812 25 C 7.416371 5.607131 5.351351 5.237282 5.549133 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591349 3.568493 2.536906 3.623830 3.675716 28 C 4.220115 4.698522 3.806954 4.769014 4.684302 29 C 4.521515 5.054151 4.348048 5.121371 5.137972 30 C 4.215624 4.367803 3.843125 4.414514 4.680410 31 C 3.560054 3.090527 2.553853 3.112224 3.643883 32 H 3.132314 4.460523 5.181540 6.618163 7.567672 33 H 1.081516 2.857155 3.536853 4.810823 5.839707 34 H 4.344994 2.644028 1.931056 2.511133 3.073747 35 H 4.878023 2.762760 2.165340 1.093001 2.159957 36 H 8.138834 5.719235 5.868832 4.950113 5.679099 37 H 8.631030 6.513454 6.807140 6.304106 7.042812 38 H 10.121036 8.305984 8.554352 8.274364 8.861078 39 H 8.655368 7.268881 6.957679 7.080557 7.202542 40 H 6.863063 5.126772 4.639495 4.612946 4.771906 41 H 3.903437 3.820201 2.739498 3.875167 3.819338 42 H 5.345155 6.099149 5.430978 6.173196 6.107127 43 H 4.869468 5.044342 4.688180 5.085113 5.397611 44 H 2.736870 1.091228 2.188882 2.811069 4.234806 45 H 3.312193 1.091452 2.178620 2.765187 4.188676 46 H 6.000141 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155659 3.758779 2.487210 3.722256 1.400410 26 C 3.861041 6.236404 5.759129 10.320607 6.778022 27 C 4.886955 7.253011 6.586176 10.598140 7.418832 28 C 6.137008 8.538146 7.936204 11.945580 8.800210 29 C 6.574823 8.974275 8.560966 12.969363 9.574444 30 C 5.854366 8.178978 7.946970 12.751154 9.092724 31 C 4.506404 6.813599 6.585582 11.491137 7.752205 32 H 6.800958 8.037810 7.141598 9.013364 7.249250 33 H 5.688447 7.594444 7.199036 11.309696 8.077198 34 H 2.491259 4.247043 3.231133 7.128122 3.831413 35 H 2.120782 4.258904 4.328620 9.803770 5.703574 36 H 3.488815 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724640 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776133 4.027189 2.685653 4.597741 2.150615 41 H 4.925265 7.181245 6.338301 9.865984 6.985618 42 H 7.639989 10.041025 9.639103 13.994547 10.647899 43 H 6.488038 8.719370 8.630782 13.625220 9.850587 44 H 3.343494 5.070238 4.941654 9.816817 6.063078 45 H 2.571175 3.922997 3.505249 8.052821 4.428916 46 H 2.756833 4.791372 4.174458 8.554526 5.069086 47 H 2.695188 4.494787 4.396064 9.427261 5.581507 48 H 3.437663 5.711768 5.399373 10.229836 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038544 9.087101 9.049372 7.956417 6.741353 27 C 8.739944 9.658226 9.424161 8.217703 7.125149 28 C 10.121842 11.044145 10.792498 9.567742 8.495610 29 C 10.855151 11.876519 11.753649 10.587240 9.434995 30 C 10.305350 11.424057 11.462452 10.392196 9.154376 31 C 8.942293 10.082112 10.176093 9.154738 7.887663 32 H 8.048623 8.503690 8.213323 7.426210 6.909795 33 H 9.089026 10.063270 10.127707 9.233001 8.166726 34 H 5.156340 6.042669 5.873919 4.757756 3.575222 35 H 6.798048 8.069636 8.394677 7.545853 6.169772 36 H 2.924921 4.245390 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131635 8.763882 7.502337 6.511019 42 H 11.934479 12.946265 12.797310 11.611548 10.479505 43 H 11.012989 12.183745 12.307881 11.286795 10.016970 44 H 7.009445 8.170185 8.489757 7.732958 6.498178 45 H 5.364056 6.455492 6.741294 6.028920 4.846382 46 H 6.425905 7.411595 7.280940 6.125786 4.894353 47 H 6.780943 7.934578 8.076246 7.110941 5.798673 48 H 7.825977 8.926861 8.916388 7.805791 6.523915 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824421 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465446 6.248023 7.018898 7.073670 33 H 3.043397 3.535426 3.903462 3.882112 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021999 4.969546 5.021421 4.065674 36 H 7.287443 8.326984 9.605655 10.008376 9.166594 37 H 8.326536 9.166696 10.530593 11.147770 10.474260 38 H 10.060939 10.677065 12.063192 12.864143 12.365065 39 H 8.193299 8.272412 9.574401 10.688360 10.633565 40 H 5.932033 6.200042 7.551007 8.542375 8.354847 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968061 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347712 3.694716 4.801075 5.517396 5.290660 47 H 4.007778 4.731278 5.657185 5.990697 5.435998 48 H 2.667944 3.178252 3.939116 4.281687 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434556 4.961670 4.921661 0.000000 35 H 2.796337 7.125308 4.721913 3.516439 0.000000 36 H 7.805340 8.858843 8.519218 5.287653 5.201735 37 H 9.092701 8.513544 9.254347 5.685293 6.805142 38 H 11.009546 9.271952 10.903635 7.066645 8.938741 39 H 9.468698 7.461794 9.518630 5.038158 8.088735 40 H 7.144377 6.516305 7.579638 2.784567 5.628422 41 H 3.371822 5.125751 4.123373 3.185477 4.516191 42 H 3.388289 7.777635 4.644116 6.937029 6.028226 43 H 2.134511 7.867181 3.943999 6.556891 4.533772 44 H 2.798986 5.164916 2.695693 3.630442 2.580864 45 H 4.098879 4.603509 3.799222 2.525208 3.094378 46 H 4.288899 7.318331 6.175760 2.625886 3.062902 47 H 4.442381 8.544995 6.759646 3.896201 2.514975 48 H 3.112249 7.776652 5.646732 3.726854 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867459 10.173465 7.452306 5.538377 42 H 11.070583 12.230858 13.938217 11.673697 9.567570 43 H 9.655065 11.096158 13.091508 11.582448 9.261783 44 H 5.956392 7.008711 8.972729 8.261459 6.070546 45 H 4.828857 5.473613 7.276902 6.600844 4.538002 46 H 5.804519 6.861504 8.438865 6.353944 4.009625 47 H 5.388492 6.969289 8.867969 7.527706 5.133071 48 H 6.710684 8.105678 9.918607 8.071391 5.681050 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505842 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480493 6.127451 4.755513 4.377114 47 H 4.896291 6.911280 6.020664 4.916136 4.848291 48 H 3.518216 5.184326 4.622896 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991462060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000041 -0.000011 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000037 -0.000002971 -0.000001254 2 9 -0.000001058 -0.000001317 -0.000000237 3 9 0.000001055 0.000003019 0.000000962 4 8 0.000000383 0.000000892 0.000000316 5 7 -0.000002258 0.000000695 0.000000790 6 7 -0.000002218 0.000001532 0.000001299 7 7 -0.000002984 0.000002135 0.000001762 8 7 0.000000631 -0.000001083 -0.000000481 9 7 0.000001243 0.000001208 0.000000091 10 6 -0.000002520 0.000002380 0.000001685 11 6 -0.000002548 0.000001236 0.000001380 12 6 -0.000001351 -0.000000263 0.000000264 13 6 0.000000020 0.000000108 0.000000036 14 6 0.000000592 -0.000001169 -0.000000734 15 6 0.000001942 -0.000000892 -0.000000940 16 6 0.000000413 -0.000001556 -0.000000689 17 6 0.000000206 -0.000002658 -0.000001121 18 6 0.000000521 -0.000001545 -0.000000992 19 6 0.000001199 0.000000734 0.000000087 20 6 0.000000613 -0.000000975 -0.000000594 21 6 0.000000191 -0.000001511 -0.000000751 22 6 0.000000327 -0.000000945 -0.000000507 23 6 0.000000924 0.000000164 -0.000000196 24 6 0.000001345 0.000000743 -0.000000153 25 6 0.000001155 0.000000190 -0.000000294 26 6 0.000000001 0.000000402 0.000000138 27 6 0.000000417 0.000001567 0.000000591 28 6 0.000000637 0.000001900 0.000000602 29 6 0.000000081 0.000001261 0.000000493 30 6 -0.000000450 0.000000129 0.000000196 31 6 -0.000000298 -0.000000350 0.000000049 32 1 -0.000002874 0.000003003 0.000002114 33 1 -0.000002591 0.000000835 0.000001132 34 1 0.000000505 0.000000603 0.000000023 35 1 0.000000093 -0.000001788 -0.000000802 36 1 0.000000007 -0.000003403 -0.000001446 37 1 -0.000000318 -0.000002362 -0.000000895 38 1 0.000000014 -0.000001384 -0.000000569 39 1 0.000001888 0.000001564 0.000000133 40 1 0.000001551 0.000000571 -0.000000183 41 1 0.000000907 0.000002114 0.000000622 42 1 0.000000173 0.000001586 0.000000613 43 1 -0.000000817 -0.000000432 0.000000046 44 1 -0.000001851 -0.000000921 0.000000173 45 1 -0.000001531 -0.000000616 0.000000189 46 1 0.000002306 -0.000000169 -0.000000760 47 1 0.000002341 -0.000001658 -0.000001369 48 1 0.000002025 -0.000000603 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001285 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 0.000000044 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 99 DE= 2.41D-11 DEPred=-8.10D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00248 0.00308 0.00390 0.00706 Eigenvalues --- 0.00792 0.01013 0.01269 0.01419 0.01645 Eigenvalues --- 0.01734 0.01821 0.01922 0.02099 0.02111 Eigenvalues --- 0.02152 0.02161 0.02193 0.02199 0.02205 Eigenvalues --- 0.02212 0.02213 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02269 0.02294 0.02297 0.02414 Eigenvalues --- 0.02491 0.02734 0.02956 0.03676 0.04417 Eigenvalues --- 0.04787 0.04954 0.05172 0.05433 0.05565 Eigenvalues --- 0.05663 0.05972 0.06011 0.06742 0.07061 Eigenvalues --- 0.07982 0.08485 0.08817 0.09474 0.12819 Eigenvalues --- 0.14521 0.15587 0.15925 0.15971 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16025 0.16052 0.16254 0.17629 0.17872 Eigenvalues --- 0.19028 0.19807 0.21870 0.21956 0.22089 Eigenvalues --- 0.22858 0.22952 0.23332 0.23660 0.24160 Eigenvalues --- 0.24657 0.24840 0.24894 0.24952 0.25109 Eigenvalues --- 0.25232 0.25639 0.25931 0.26193 0.27208 Eigenvalues --- 0.28514 0.29481 0.30182 0.30413 0.31299 Eigenvalues --- 0.33348 0.33919 0.34404 0.34527 0.34609 Eigenvalues --- 0.34640 0.34734 0.34954 0.35391 0.35492 Eigenvalues --- 0.35512 0.35534 0.35551 0.35598 0.35610 Eigenvalues --- 0.35838 0.36004 0.36182 0.36544 0.37806 Eigenvalues --- 0.39181 0.39390 0.40380 0.42547 0.42727 Eigenvalues --- 0.43113 0.43894 0.45826 0.46009 0.46619 Eigenvalues --- 0.46906 0.47003 0.47133 0.47497 0.47693 Eigenvalues --- 0.48054 0.49379 0.50348 0.50639 0.52802 Eigenvalues --- 0.53226 0.53655 0.54260 0.56130 0.60050 Eigenvalues --- 0.65081 0.68381 1.30194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.56533022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39671275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 -0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12098 -0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23394 0.00000 0.00000 0.00002 0.00002 1.23396 D6 -0.88609 -0.00000 0.00000 0.00002 0.00002 -0.88608 D7 -2.98416 0.00000 0.00000 0.00002 0.00002 -2.98414 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D11 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0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.878203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963102 7.946569 6.664044 2 9 0 -2.012791 10.802615 2.890049 3 9 0 2.348997 9.531850 -0.058550 4 8 0 1.107088 8.410658 4.440567 5 7 0 1.134644 11.169501 5.058011 6 7 0 2.181885 10.899907 5.862991 7 7 0 2.704161 12.552657 4.414221 8 7 0 -0.482825 7.355913 6.490469 9 7 0 3.712383 4.226276 12.040507 10 6 0 3.095849 11.753477 5.441929 11 6 0 1.464724 12.150899 4.199199 12 6 0 -0.086672 10.392516 5.137509 13 6 0 -0.045094 9.172611 4.181973 14 6 0 -1.330089 8.307376 4.365561 15 6 0 -1.303012 7.078767 3.446458 16 6 0 -1.462943 7.860302 5.798205 17 6 0 -2.194763 7.255499 8.035254 18 6 0 -0.875923 7.013157 7.769431 19 6 0 2.938003 4.699453 11.321360 20 6 0 0.107565 6.424894 8.696870 21 6 0 -0.142896 6.372985 10.074339 22 6 0 0.779655 5.805066 10.938671 23 6 0 1.975803 5.286746 10.428232 24 6 0 2.242423 5.340812 9.055904 25 6 0 1.310262 5.907818 8.199581 26 6 0 0.060307 9.664760 2.743495 27 6 0 1.174497 9.354239 1.964880 28 6 0 1.264610 9.844096 0.671036 29 6 0 0.284937 10.642485 0.103240 30 6 0 -0.831520 10.958354 0.871042 31 6 0 -0.921442 10.467652 2.162804 32 1 0 4.075716 11.805785 5.894782 33 1 0 0.778468 12.534904 3.456723 34 1 0 0.975855 7.977047 5.303253 35 1 0 -2.195563 8.927408 4.118244 36 1 0 -2.751313 7.050771 8.937724 37 1 0 -1.056951 6.793845 10.479191 38 1 0 0.584537 5.767999 12.004339 39 1 0 3.171472 4.937945 8.668703 40 1 0 1.505922 5.947245 7.134311 41 1 0 1.965231 8.737810 2.372445 42 1 0 0.398073 11.004562 -0.911462 43 1 0 -1.631143 11.579020 0.484315 44 1 0 -0.934613 11.038105 4.903010 45 1 0 -0.171768 10.052274 6.171076 46 1 0 -0.414809 6.478780 3.655092 47 1 0 -2.190634 6.464197 3.610646 48 1 0 -1.282558 7.385403 2.398284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827331 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661081 4.226015 4.800153 0.000000 5 N 5.455103 3.839402 5.507790 2.827226 0.000000 6 N 5.986216 5.142290 6.079816 3.061835 1.348105 7 N 7.641703 5.256937 5.408984 4.439312 2.188829 8 N 2.555538 5.213786 7.459462 2.800430 4.383103 9 N 9.343931 12.639491 13.281383 9.058461 10.178819 10 C 7.259270 5.789164 5.979020 4.016507 2.082005 11 C 6.584641 3.952828 5.076395 3.765045 1.345234 12 C 4.072691 2.988175 5.802780 2.416310 1.449703 13 C 4.022266 2.863181 4.882905 1.405335 2.479273 14 C 2.842523 2.978159 5.882837 2.440518 3.840072 15 C 3.723149 3.831503 5.624932 2.927588 5.027262 16 C 1.734242 4.173356 7.185161 2.958232 4.271550 17 C 1.717015 6.252062 9.557050 5.015814 5.938715 18 C 2.539577 6.281785 8.832962 4.119063 5.354379 19 C 8.188858 11.525882 12.377454 8.029359 9.183854 20 C 3.984579 7.574926 9.556913 4.801919 6.066917 21 C 4.696790 8.644776 10.902450 6.119964 7.057069 22 C 6.071796 9.876921 11.717109 7.008686 7.967769 23 C 6.755483 10.156667 11.319576 6.809231 8.009596 24 C 6.293525 9.271240 10.032419 5.658116 7.154295 25 C 4.977552 7.949393 9.077957 4.520583 6.130710 26 C 5.240600 2.369372 3.620390 2.355542 2.962335 27 C 6.417429 3.621123 2.346331 2.650267 3.586673 28 C 7.575639 4.072363 1.343759 4.035954 4.584663 29 C 7.801402 3.615453 2.349474 4.946654 5.054652 30 C 6.868287 2.344365 3.607595 4.794837 4.630452 31 C 5.548460 1.353561 4.062746 3.678908 3.619711 32 H 8.064135 6.863286 6.602614 4.738605 3.123291 33 H 6.733429 3.333627 4.882831 4.252687 2.134317 34 H 4.167501 4.768584 5.749075 0.974407 3.205795 35 H 2.834124 2.249059 6.201934 3.358337 4.123157 36 H 2.452943 7.155146 10.634937 6.079554 6.864166 37 H 4.417865 8.635909 11.407942 6.615295 7.303331 38 H 6.771311 10.731437 12.759044 8.029156 8.816480 39 H 7.120636 9.729530 9.896736 5.847952 7.484521 40 H 4.918396 7.346408 8.080682 3.672020 5.632124 41 H 6.582731 4.511761 2.586023 2.262867 3.716888 42 H 8.833861 4.506055 2.588908 5.989595 6.017005 43 H 7.290944 2.556564 4.508561 5.760934 5.360595 44 H 4.095559 2.295634 6.137424 3.359445 2.079210 45 H 3.531084 3.836341 6.740426 2.706480 2.047882 46 H 4.207374 4.672727 5.545358 2.581723 5.135353 47 H 3.481002 4.401449 6.594069 3.918220 5.940725 48 H 4.619074 3.528797 4.881747 3.306429 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478202 6.440018 0.000000 9 N 9.221794 11.336021 7.628717 0.000000 10 C 1.319548 1.359518 5.765840 10.028964 0.000000 11 C 2.201706 1.320548 5.659926 11.372676 2.088753 12 C 2.435184 3.602514 3.347894 10.005335 3.474669 13 C 3.281586 4.363148 2.970043 10.017057 4.256041 14 C 4.614918 5.856616 2.477573 10.049214 5.711664 15 C 5.708348 6.852552 3.164730 10.351260 6.721963 16 C 4.746384 6.426380 1.301641 8.885746 6.005525 17 C 6.095530 8.072869 2.308068 7.753233 7.412673 18 C 5.300144 7.400034 1.381214 6.860128 6.607789 19 C 8.295248 10.461170 6.488171 1.157901 9.184329 20 C 5.688533 7.914093 2.466488 5.385959 6.922303 21 C 6.605534 8.850481 3.731732 4.830875 7.803742 22 C 7.327086 9.581344 4.877037 3.508207 8.423926 23 C 7.238195 9.460037 5.082547 2.596101 8.242350 24 C 6.411076 8.588896 4.250773 3.508679 7.410224 25 C 5.580352 7.773403 2.869356 4.832234 6.705572 26 C 3.969627 4.256905 4.434589 11.373180 4.567143 27 C 4.312678 4.309179 5.217372 11.586852 4.640884 28 C 5.377037 4.839426 6.565850 12.915741 5.455326 29 C 6.069548 5.299620 7.224106 13.979037 6.134910 30 C 5.831258 5.253281 6.684094 13.810318 6.078605 31 C 4.848594 4.749855 5.348270 12.569652 5.342717 32 H 2.099577 2.151986 6.398163 9.764778 1.080719 33 H 3.230003 2.150677 6.133222 12.301322 3.149908 34 H 3.211063 4.971281 1.980665 8.182143 4.333016 35 H 5.108517 6.102240 3.321222 10.943799 6.143114 36 H 6.971820 8.971902 3.350852 7.706128 8.278003 37 H 6.975608 9.170264 4.068838 5.637080 8.198640 38 H 8.161137 10.398763 5.836394 3.487355 9.230269 39 H 6.663054 8.735149 4.893379 3.488284 7.541172 40 H 5.157716 7.243351 2.520713 5.648094 6.253347 41 H 4.111631 4.389525 4.986054 10.811009 4.449076 42 H 7.006151 6.006459 8.299229 14.989440 6.942941 43 H 6.628011 5.931862 7.431497 14.702439 6.852212 44 H 3.263927 3.971581 4.035179 10.905936 4.128778 45 H 2.520531 4.196358 2.732971 9.136690 3.755405 46 H 5.582472 6.869952 2.968729 9.613672 6.583307 47 H 6.623254 7.853286 3.464845 10.531688 7.699154 48 H 6.029783 6.830698 4.169703 11.309376 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547508 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434821 2.956814 2.518860 1.506650 2.483362 17 C 7.216101 4.762547 4.810839 3.914173 4.677981 18 C 6.679939 4.355456 4.268884 3.669822 4.344514 19 C 10.412483 8.933065 8.937498 8.922828 9.255346 20 C 7.406623 5.333742 5.287490 4.936681 5.475774 21 C 8.395595 6.366482 6.524374 6.143406 6.765560 22 C 9.282210 7.446389 7.594310 7.342912 7.879916 23 C 9.283247 7.636390 7.628875 7.537182 7.918784 24 C 8.400577 6.804280 6.608375 6.600202 6.859773 25 C 7.416400 5.607159 5.351359 5.237274 5.549099 26 C 3.205051 2.506499 1.523988 2.531164 3.006685 27 C 3.591340 3.568492 2.536905 3.623830 3.675716 28 C 4.220109 4.698522 3.806953 4.769014 4.684303 29 C 4.521514 5.054151 4.348047 5.121369 5.137973 30 C 4.215628 4.367803 3.843124 4.414512 4.680412 31 C 3.560058 3.090527 2.553852 3.112222 3.643886 32 H 3.132314 4.460523 5.181544 6.618165 7.567675 33 H 1.081516 2.857155 3.536843 4.810820 5.839699 34 H 4.344994 2.644036 1.931057 2.511127 3.073732 35 H 4.878027 2.762764 2.165341 1.093001 2.159957 36 H 8.138790 5.719197 5.868816 4.950112 5.679117 37 H 8.631059 6.513482 6.807154 6.304114 7.042802 38 H 10.121085 8.306024 8.554369 8.274367 8.861054 39 H 8.655413 7.268919 6.957689 7.080547 7.202497 40 H 6.863083 5.126793 4.639497 4.612933 4.771867 41 H 3.903424 3.820201 2.739498 3.875167 3.819337 42 H 5.345155 6.099149 5.430977 6.173194 6.107128 43 H 4.869476 5.044343 4.688180 5.085112 5.397614 44 H 2.736874 1.091228 2.188882 2.811073 4.234810 45 H 3.312195 1.091452 2.178620 2.765187 4.188675 46 H 6.000136 4.197924 2.769660 2.164779 1.091978 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811934 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024377 2.501950 3.721251 1.401016 22 C 5.973076 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539871 4.939269 3.765081 2.455090 2.421107 25 C 4.155655 3.758783 2.487209 3.722257 1.400410 26 C 3.861038 6.236393 5.759128 10.320620 6.778027 27 C 4.886954 7.253004 6.586174 10.598147 7.418834 28 C 6.137007 8.538139 7.936202 11.945585 8.800211 29 C 6.574820 8.974265 8.560964 12.969372 9.574446 30 C 5.854362 8.178967 7.946969 12.751168 9.092729 31 C 4.506400 6.813586 6.585581 11.491153 7.752211 32 H 6.800949 8.037763 7.141591 9.013440 7.249269 33 H 5.688441 7.594417 7.199038 11.309749 8.077219 34 H 2.491253 4.247032 3.231130 7.128132 3.831415 35 H 2.120782 4.258902 4.328622 9.803774 5.703577 36 H 3.488813 1.079868 2.209845 6.601420 2.936480 37 H 4.818069 2.735063 2.724641 4.588615 2.160761 38 H 6.861924 5.068609 4.649496 2.673397 3.405637 39 H 6.185283 5.879523 4.636443 2.673570 3.405780 40 H 3.776126 4.027195 2.685653 4.597741 2.150615 41 H 4.925265 7.181240 6.338299 9.865987 6.985618 42 H 7.639986 10.041016 9.639101 13.994556 10.647901 43 H 6.488034 8.719357 8.630781 13.625237 9.850593 44 H 3.343492 5.070211 4.941662 9.816867 6.063103 45 H 2.571168 3.922960 3.505254 8.052875 4.428944 46 H 2.756832 4.791383 4.174442 8.554474 5.069054 47 H 2.695192 4.494812 4.396056 9.427213 5.581481 48 H 3.437664 5.711780 5.399364 10.229797 6.521289 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038554 9.087113 9.049383 7.956423 6.741356 27 C 8.739950 9.658232 9.424167 8.217705 7.125149 28 C 10.121848 11.044151 10.792503 9.567743 8.495608 29 C 10.855160 11.876529 11.753656 10.587242 9.434993 30 C 10.305362 11.424072 11.462464 10.392202 9.154377 31 C 8.942306 10.082128 10.176106 9.154746 7.887666 32 H 8.048646 8.503732 8.213384 7.426272 6.909837 33 H 9.089060 10.063313 10.127751 9.233036 8.166748 34 H 5.156344 6.042676 5.873928 4.757764 3.575227 35 H 6.798058 8.069645 8.394681 7.545852 6.169769 36 H 2.924915 4.245387 5.261086 5.279710 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328011 9.131638 8.763884 7.502337 6.511018 42 H 11.934487 12.946274 12.797317 11.611549 10.479503 43 H 11.013003 12.183762 12.307895 11.286802 10.016972 44 H 7.009479 8.170228 8.489802 7.732996 6.498206 45 H 5.364090 6.455536 6.741343 6.028965 4.846417 46 H 6.425875 7.411556 7.280893 6.125735 4.894308 47 H 6.780920 7.934546 8.076204 7.110895 5.798634 48 H 7.825960 8.926836 8.916353 7.805751 6.523881 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535171 5.465463 6.248045 7.018920 7.073688 33 H 3.043382 3.535402 3.903438 3.882096 3.429769 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065670 36 H 7.287430 8.326975 9.605647 10.008363 9.166579 37 H 8.326549 9.166704 10.530602 11.147782 10.474277 38 H 10.060954 10.677073 12.063201 12.864157 12.365083 39 H 8.193303 8.272412 9.574399 10.688359 10.633568 40 H 5.932031 6.200037 7.551000 8.542367 8.354841 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916487 4.968059 4.034074 45 H 3.457215 4.471215 5.688318 6.113556 5.417251 46 H 3.347717 3.694722 4.801082 5.517403 5.290667 47 H 4.007779 4.731278 5.657185 5.990696 5.435997 48 H 2.667943 3.178249 3.939114 4.281687 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378860 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961681 4.921656 0.000000 35 H 2.796334 7.125313 4.721917 3.516437 0.000000 36 H 7.805322 8.858780 8.519181 5.287642 5.201732 37 H 9.092718 8.513555 9.254381 5.685297 6.805158 38 H 11.009565 9.271994 10.903685 7.066652 8.938753 39 H 9.468703 7.461871 9.518665 5.038167 8.088730 40 H 7.144373 6.516345 7.579650 2.784571 5.628412 41 H 3.371822 5.125766 4.123347 3.185477 4.516190 42 H 3.388288 7.777659 4.644102 6.937028 6.028222 43 H 2.134511 7.867199 3.944001 6.556891 4.533769 44 H 2.798986 5.164914 2.695700 3.630449 2.580871 45 H 4.098877 4.603505 3.799225 2.525217 3.094380 46 H 4.288905 7.318334 6.175751 2.625868 3.062902 47 H 4.442381 8.544997 6.759641 3.896188 2.514973 48 H 3.112252 7.776655 5.646722 3.726837 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304993 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753328 4.298055 4.959662 2.479335 0.000000 41 H 8.258013 8.867464 10.173469 7.452305 5.538374 42 H 11.070572 12.230871 13.938230 11.673694 9.567562 43 H 9.655048 11.096177 13.091530 11.582452 9.261777 44 H 5.956354 7.008744 8.972776 8.261496 6.070565 45 H 4.828811 5.473643 7.276948 6.600890 4.538031 46 H 5.804536 6.861483 8.438828 6.353887 4.009577 47 H 5.388524 6.969277 8.867939 7.527653 5.133028 48 H 6.710701 8.105671 9.918585 8.071343 5.681009 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523207 6.480501 6.127458 4.755517 4.377111 47 H 4.896291 6.911279 6.020664 4.916139 4.848290 48 H 3.518210 5.184327 4.622901 4.442628 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990059367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000070 0.000016 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000169 -0.000003096 -0.000001345 2 9 -0.000000960 -0.000001306 -0.000000294 3 9 0.000001117 0.000002991 0.000000910 4 8 0.000000617 0.000000886 0.000000263 5 7 -0.000002188 0.000000960 0.000001086 6 7 -0.000001901 0.000001261 0.000001128 7 7 -0.000002926 0.000002116 0.000001918 8 7 0.000000569 -0.000000755 -0.000000589 9 7 0.000001214 0.000001276 0.000000096 10 6 -0.000002722 0.000002441 0.000001724 11 6 -0.000002747 0.000001042 0.000001195 12 6 -0.000001199 -0.000000324 0.000000210 13 6 -0.000000434 -0.000000090 0.000000113 14 6 0.000000800 -0.000000841 -0.000000516 15 6 0.000001718 -0.000000844 -0.000000830 16 6 0.000000342 -0.000001755 -0.000000785 17 6 0.000000044 -0.000002847 -0.000001158 18 6 0.000000452 -0.000001498 -0.000000778 19 6 0.000001247 0.000000671 0.000000069 20 6 0.000000548 -0.000000963 -0.000000451 21 6 0.000000169 -0.000001482 -0.000000708 22 6 0.000000255 -0.000000914 -0.000000537 23 6 0.000000953 0.000000163 -0.000000177 24 6 0.000001297 0.000000792 -0.000000270 25 6 0.000001360 0.000000026 -0.000000291 26 6 0.000000076 0.000000452 0.000000060 27 6 0.000000667 0.000001427 0.000000475 28 6 0.000000436 0.000001972 0.000000673 29 6 0.000000232 0.000001268 0.000000388 30 6 -0.000000390 0.000000113 0.000000288 31 6 -0.000000650 -0.000000126 -0.000000082 32 1 -0.000002865 0.000002980 0.000002098 33 1 -0.000002621 0.000000971 0.000001081 34 1 0.000000496 0.000000517 0.000000101 35 1 0.000000155 -0.000001763 -0.000000791 36 1 0.000000033 -0.000003435 -0.000001401 37 1 -0.000000312 -0.000002348 -0.000000892 38 1 0.000000005 -0.000001369 -0.000000536 39 1 0.000001879 0.000001583 0.000000137 40 1 0.000001567 0.000000577 -0.000000241 41 1 0.000000863 0.000002111 0.000000623 42 1 0.000000164 0.000001581 0.000000643 43 1 -0.000000820 -0.000000428 0.000000079 44 1 -0.000002012 -0.000000925 0.000000131 45 1 -0.000001532 -0.000000585 0.000000231 46 1 0.000002400 -0.000000191 -0.000000746 47 1 0.000002397 -0.000001648 -0.000001391 48 1 0.000002035 -0.000000642 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001288 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 0.000000060 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 18 100 DE= 5.91D-12 DEPred=-1.88D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00244 0.00288 0.00367 0.00705 Eigenvalues --- 0.00774 0.01000 0.01281 0.01439 0.01650 Eigenvalues --- 0.01750 0.01825 0.01923 0.02099 0.02106 Eigenvalues --- 0.02152 0.02161 0.02193 0.02199 0.02205 Eigenvalues --- 0.02209 0.02213 0.02228 0.02234 0.02245 Eigenvalues --- 0.02267 0.02268 0.02293 0.02298 0.02414 Eigenvalues --- 0.02490 0.02762 0.02961 0.03696 0.04407 Eigenvalues --- 0.04787 0.04929 0.05142 0.05429 0.05564 Eigenvalues --- 0.05664 0.05985 0.06004 0.06725 0.07084 Eigenvalues --- 0.07982 0.08472 0.08814 0.09469 0.12809 Eigenvalues --- 0.14490 0.15542 0.15922 0.15971 0.15989 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16025 0.16050 0.16260 0.17554 0.17880 Eigenvalues --- 0.19021 0.19800 0.21903 0.21948 0.22050 Eigenvalues --- 0.22815 0.22947 0.23302 0.23663 0.24178 Eigenvalues --- 0.24664 0.24829 0.24859 0.24959 0.25112 Eigenvalues --- 0.25200 0.25713 0.25940 0.26170 0.27157 Eigenvalues --- 0.28538 0.29483 0.30179 0.30460 0.31362 Eigenvalues --- 0.33349 0.33956 0.34422 0.34528 0.34628 Eigenvalues --- 0.34642 0.34736 0.34991 0.35394 0.35492 Eigenvalues --- 0.35514 0.35534 0.35549 0.35598 0.35612 Eigenvalues --- 0.35844 0.36005 0.36200 0.36543 0.37787 Eigenvalues --- 0.39075 0.39429 0.40351 0.42547 0.42706 Eigenvalues --- 0.43103 0.43916 0.45828 0.46028 0.46609 Eigenvalues --- 0.46982 0.47025 0.47132 0.47473 0.47694 Eigenvalues --- 0.48053 0.49463 0.50315 0.50571 0.52725 Eigenvalues --- 0.53158 0.53664 0.54241 0.56094 0.60057 Eigenvalues --- 0.65074 0.68317 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.17615767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41873 0.58127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 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2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.430231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.946522 6.664028 2 9 0 -2.012785 10.802628 2.890059 3 9 0 2.348990 9.531850 -0.058553 4 8 0 1.107084 8.410647 4.440561 5 7 0 1.134653 11.169488 5.058017 6 7 0 2.181898 10.899881 5.862987 7 7 0 2.704173 12.552640 4.414227 8 7 0 -0.482827 7.355918 6.490468 9 7 0 3.712396 4.226324 12.040520 10 6 0 3.095864 11.753450 5.441925 11 6 0 1.464732 12.150891 4.199209 12 6 0 -0.086666 10.392508 5.137514 13 6 0 -0.045096 9.172606 4.181973 14 6 0 -1.330094 8.307378 4.365560 15 6 0 -1.303028 7.078776 3.446448 16 6 0 -1.462949 7.860293 5.798200 17 6 0 -2.194776 7.255456 8.035238 18 6 0 -0.875929 7.013143 7.769424 19 6 0 2.938012 4.699490 11.321370 20 6 0 0.107563 6.424894 8.696868 21 6 0 -0.142898 6.372994 10.074337 22 6 0 0.779657 5.805086 10.938673 23 6 0 1.975808 5.286771 10.428238 24 6 0 2.242429 5.340829 9.055909 25 6 0 1.310264 5.907822 8.199582 26 6 0 0.060306 9.664761 2.743496 27 6 0 1.174492 9.354237 1.964879 28 6 0 1.264607 9.844100 0.671037 29 6 0 0.284938 10.642497 0.103245 30 6 0 -0.831516 10.958369 0.871051 31 6 0 -0.921439 10.467662 2.162810 32 1 0 4.075735 11.805749 5.894772 33 1 0 0.778474 12.534907 3.456742 34 1 0 0.975852 7.977038 5.303249 35 1 0 -2.195565 8.927417 4.118249 36 1 0 -2.751330 7.050708 8.937702 37 1 0 -1.056955 6.793852 10.479186 38 1 0 0.584539 5.768026 12.004341 39 1 0 3.171480 4.937965 8.668711 40 1 0 1.505924 5.947244 7.134311 41 1 0 1.965224 8.737802 2.372440 42 1 0 0.398074 11.004578 -0.911455 43 1 0 -1.631136 11.579042 0.484328 44 1 0 -0.934604 11.038101 4.903020 45 1 0 -0.171761 10.052262 6.171080 46 1 0 -0.414826 6.478784 3.655074 47 1 0 -2.190651 6.464207 3.610637 48 1 0 -1.282577 7.385417 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827350 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455135 3.839400 5.507791 2.827228 0.000000 6 N 5.986249 5.142288 6.079808 3.061831 1.348105 7 N 7.641735 5.256931 5.408982 4.439313 2.188829 8 N 2.555538 5.213782 7.459461 2.800426 4.383090 9 N 9.343930 12.639478 13.281380 9.058454 10.178784 10 C 7.259303 5.789160 5.979012 4.016505 2.082005 11 C 6.584671 3.952824 5.076399 3.765049 1.345234 12 C 4.072721 2.988175 5.802781 2.416310 1.449702 13 C 4.022279 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723130 3.831501 5.624930 2.927589 5.027263 16 C 1.734242 4.173360 7.185161 2.958233 4.271554 17 C 1.717015 6.252073 9.557052 5.015820 5.938737 18 C 2.539577 6.281786 8.832962 4.119063 5.354379 19 C 8.188857 11.525870 12.377451 8.029353 9.183821 20 C 3.984578 7.574923 9.556912 4.801916 6.066904 21 C 4.696790 8.644766 10.902447 6.119960 7.057051 22 C 6.071795 9.876909 11.717105 7.008681 7.967744 23 C 6.755482 10.156658 11.319574 6.809226 8.009568 24 C 6.293523 9.271235 10.032419 5.658111 7.154270 25 C 4.977550 7.949390 9.077958 4.520580 6.130693 26 C 5.240610 2.369373 3.620390 2.355542 2.962335 27 C 6.417435 3.621123 2.346331 2.650266 3.586674 28 C 7.575645 4.072362 1.343759 4.035953 4.584663 29 C 7.801410 3.615453 2.349474 4.946654 5.054651 30 C 6.868298 2.344364 3.607595 4.794837 4.630450 31 C 5.548473 1.353561 4.062746 3.678909 3.619709 32 H 8.064169 6.863281 6.602601 4.738601 3.123292 33 H 6.733458 3.333623 4.882844 4.252694 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205791 35 H 2.834127 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155161 10.634939 6.079561 6.864195 37 H 4.417865 8.635898 11.407937 6.615291 7.303315 38 H 6.771311 10.731423 12.759039 8.029151 8.816453 39 H 7.120635 9.729526 9.896737 5.847948 7.484494 40 H 4.918394 7.346410 8.080685 3.672018 5.632112 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833869 4.506055 2.588908 5.989595 6.017004 43 H 7.290957 2.556563 4.508561 5.760934 5.360592 44 H 4.095591 2.295633 6.137425 3.359446 2.079209 45 H 3.531119 3.836341 6.740426 2.706481 2.047882 46 H 4.207356 4.672724 5.545351 2.581723 5.135352 47 H 3.480971 4.401450 6.594067 3.918221 5.940726 48 H 4.619057 3.528793 4.881748 3.306434 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478189 6.440006 0.000000 9 N 9.221752 11.335979 7.628717 0.000000 10 C 1.319548 1.359518 5.765827 10.028918 0.000000 11 C 2.201706 1.320549 5.659914 11.372639 2.088753 12 C 2.435184 3.602513 3.347881 10.005308 3.474669 13 C 3.281583 4.363147 2.970037 10.017047 4.256038 14 C 4.614916 5.856614 2.477574 10.049215 5.711661 15 C 5.708346 6.852551 3.164743 10.351282 6.721961 16 C 4.746389 6.426384 1.301641 8.885746 6.005529 17 C 6.095555 8.072893 2.308068 7.753232 7.412699 18 C 5.300146 7.400035 1.381214 6.860128 6.607791 19 C 8.295210 10.461132 6.488171 1.157900 9.184288 20 C 5.688520 7.914081 2.466488 5.385958 6.922291 21 C 6.605518 8.850463 3.731730 4.830876 7.803726 22 C 7.327060 9.581318 4.877035 3.508207 8.423900 23 C 7.238163 9.460006 5.082547 2.596101 8.242317 24 C 6.411044 8.588868 4.250775 3.508679 7.410192 25 C 5.580330 7.773385 2.869360 4.832234 6.705551 26 C 3.969622 4.256903 4.434586 11.373171 4.567138 27 C 4.312671 4.309178 5.217370 11.586846 4.640877 28 C 5.377029 4.839423 6.565848 12.915736 5.455318 29 C 6.069541 5.299614 7.224104 13.979030 6.134902 30 C 5.831252 5.253274 6.684092 13.810308 6.078597 31 C 4.848590 4.749850 5.348267 12.569641 5.342711 32 H 2.099577 2.151986 6.398151 9.764728 1.080719 33 H 3.230004 2.150677 6.133213 12.301288 3.149908 34 H 3.211054 4.971277 1.980663 8.182136 4.333010 35 H 5.108514 6.102236 3.321221 10.943796 6.143110 36 H 6.971854 8.971934 3.350852 7.706126 8.278038 37 H 6.975596 9.170248 4.068833 5.637081 8.198629 38 H 8.161111 10.398734 5.836391 3.487355 9.230242 39 H 6.663018 8.735118 4.893382 3.488283 7.541134 40 H 5.157696 7.243337 2.520719 5.648094 6.253329 41 H 4.111624 4.389526 4.986052 10.811005 4.449070 42 H 7.006144 6.006453 8.299227 14.989433 6.942932 43 H 6.628006 5.931855 7.431494 14.702427 6.852205 44 H 3.263929 3.971581 4.035166 10.905908 4.128779 45 H 2.520535 4.196359 2.732955 9.136660 3.755407 46 H 5.582469 6.869949 2.968746 9.613701 6.583304 47 H 6.623252 7.853285 3.464858 10.531715 7.699152 48 H 6.029782 6.830698 4.169713 11.309399 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956818 2.518862 1.506650 2.483361 17 C 7.216121 4.762566 4.810847 3.914174 4.677973 18 C 6.679939 4.355456 4.268884 3.669823 4.344518 19 C 10.412449 8.933040 8.937488 8.922829 9.255367 20 C 7.406611 5.333731 5.287486 4.936682 5.475786 21 C 8.395576 6.366465 6.524366 6.143404 6.765570 22 C 9.282184 7.446368 7.594301 7.342910 7.879930 23 C 9.283219 7.636368 7.628866 7.537183 7.918803 24 C 8.400553 6.804260 6.608369 6.600205 6.859794 25 C 7.416384 5.607145 5.351355 5.237278 5.549117 26 C 3.205052 2.506499 1.523988 2.531164 3.006683 27 C 3.591343 3.568493 2.536906 3.623829 3.675715 28 C 4.220111 4.698522 3.806954 4.769013 4.684301 29 C 4.521514 5.054151 4.348047 5.121370 5.137971 30 C 4.215626 4.367803 3.843124 4.414513 4.680410 31 C 3.560056 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536847 4.810822 5.839702 34 H 4.344993 2.644033 1.931056 2.511130 3.073740 35 H 4.878024 2.762761 2.165341 1.093001 2.159957 36 H 8.138818 5.719221 5.868826 4.950113 5.679105 37 H 8.631041 6.513466 6.807145 6.304109 7.042807 38 H 10.121057 8.306001 8.554359 8.274364 8.861067 39 H 8.655388 7.268899 6.957684 7.080552 7.202521 40 H 6.863073 5.126784 4.639497 4.612940 4.771887 41 H 3.903429 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099150 5.430978 6.173195 6.107126 43 H 4.869472 5.044342 4.688180 5.085112 5.397611 44 H 2.736872 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188675 46 H 6.000136 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455090 2.421107 25 C 4.155657 3.758781 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759129 10.320612 6.778024 27 C 4.886954 7.253008 6.586175 10.598141 7.418832 28 C 6.137007 8.538143 7.936203 11.945581 8.800209 29 C 6.574821 8.974271 8.560965 12.969366 9.574444 30 C 5.854364 8.178974 7.946970 12.751159 9.092726 31 C 4.506403 6.813594 6.585582 11.491144 7.752208 32 H 6.800953 8.037790 7.141594 9.013395 7.249257 33 H 5.688446 7.594435 7.199038 11.309719 8.077208 34 H 2.491256 4.247038 3.231131 7.128125 3.831413 35 H 2.120782 4.258904 4.328621 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735067 2.724641 4.588615 2.160761 38 H 6.861922 5.068611 4.649495 2.673397 3.405637 39 H 6.185286 5.879520 4.636442 2.673570 3.405780 40 H 3.776130 4.027191 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338299 9.865984 6.985616 42 H 7.639987 10.041021 9.639102 13.994550 10.647899 43 H 6.488036 8.719365 8.630781 13.625227 9.850590 44 H 3.343495 5.070230 4.941660 9.816841 6.063091 45 H 2.571173 3.922983 3.505253 8.052847 4.428930 46 H 2.756832 4.791376 4.174450 8.554502 5.069071 47 H 2.695188 4.494796 4.396059 9.427238 5.581494 48 H 3.437663 5.711773 5.399369 10.229819 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087105 9.049376 7.956419 6.741354 27 C 8.739945 9.658227 9.424162 8.217703 7.125148 28 C 10.121843 11.044146 10.792499 9.567741 8.495608 29 C 10.855154 11.876522 11.753651 10.587240 9.434993 30 C 10.305355 11.424063 11.462457 10.392198 9.154376 31 C 8.942298 10.082118 10.176098 9.154741 7.887664 32 H 8.048631 8.503706 8.213347 7.426236 6.909813 33 H 9.089041 10.063289 10.127727 9.233016 8.166736 34 H 5.156340 6.042671 5.873922 4.757759 3.575224 35 H 6.798052 8.069640 8.394678 7.545853 6.169771 36 H 2.924919 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763881 7.502335 6.511017 42 H 11.934481 12.946268 12.797312 11.611548 10.479504 43 H 11.012995 12.183752 12.307886 11.286798 10.016971 44 H 7.009461 8.170205 8.489778 7.732977 6.498193 45 H 5.364072 6.455512 6.741317 6.028943 4.846400 46 H 6.425891 7.411577 7.280919 6.125763 4.894332 47 H 6.780931 7.934563 8.076226 7.110918 5.798653 48 H 7.825969 8.926850 8.916372 7.805773 6.523899 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535163 5.465453 6.248033 7.018909 7.073679 33 H 3.043389 3.535413 3.903450 3.882104 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065672 36 H 7.287438 8.326980 9.605652 10.008371 9.166589 37 H 8.326541 9.166698 10.530596 11.147774 10.474267 38 H 10.060945 10.677067 12.063194 12.864148 12.365072 39 H 8.193301 8.272411 9.574399 10.688359 10.633566 40 H 5.932032 6.200039 7.551003 8.542371 8.354845 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347712 3.694716 4.801075 5.517396 5.290661 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667943 3.178250 3.939114 4.281686 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961673 4.921658 0.000000 35 H 2.796336 7.125309 4.721915 3.516438 0.000000 36 H 7.805334 8.858817 8.519206 5.287648 5.201734 37 H 9.092708 8.513546 9.254362 5.685293 6.805148 38 H 11.009554 9.271967 10.903657 7.066646 8.938746 39 H 9.468700 7.461827 9.518646 5.038162 8.088733 40 H 7.144375 6.516323 7.579644 2.784570 5.628418 41 H 3.371822 5.125757 4.123359 3.185477 4.516190 42 H 3.388289 7.777647 4.644109 6.937029 6.028224 43 H 2.134511 7.867190 3.944000 6.556891 4.533770 44 H 2.798986 5.164916 2.695697 3.630445 2.580867 45 H 4.098878 4.603508 3.799224 2.525213 3.094378 46 H 4.288900 7.318329 6.175753 2.625877 3.062902 47 H 4.442381 8.544994 6.759643 3.896194 2.514975 48 H 3.112250 7.776652 5.646726 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305006 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960020 4.302056 0.000000 40 H 4.753320 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867459 10.173464 7.452305 5.538375 42 H 11.070579 12.230863 13.938222 11.673695 9.567566 43 H 9.655059 11.096166 13.091517 11.582450 9.261780 44 H 5.956379 7.008726 8.972750 8.261477 6.070557 45 H 4.828840 5.473625 7.276922 6.600867 4.538019 46 H 5.804525 6.861494 8.438849 6.353918 4.009602 47 H 5.388503 6.969282 8.867954 7.527680 5.133049 48 H 6.710690 8.105674 9.918597 8.071369 5.681031 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523201 6.480494 6.127452 4.755514 4.377112 47 H 4.896290 6.911279 6.020664 4.916137 4.848290 48 H 3.518213 5.184325 4.622897 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991189348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000229 -0.000002994 -0.000001285 2 9 -0.000001006 -0.000001342 -0.000000273 3 9 0.000001085 0.000003016 0.000000959 4 8 0.000000475 0.000000891 0.000000254 5 7 -0.000001993 0.000000722 0.000000929 6 7 -0.000002063 0.000001473 0.000001289 7 7 -0.000002993 0.000002217 0.000001827 8 7 0.000000606 -0.000000987 -0.000000767 9 7 0.000001276 0.000001179 0.000000153 10 6 -0.000002745 0.000002276 0.000001746 11 6 -0.000002529 0.000001287 0.000001173 12 6 -0.000001490 -0.000000322 0.000000301 13 6 -0.000000117 -0.000000017 0.000000053 14 6 0.000000531 -0.000001169 -0.000000558 15 6 0.000001898 -0.000000860 -0.000000909 16 6 0.000000310 -0.000001514 -0.000000854 17 6 0.000000061 -0.000002634 -0.000001180 18 6 0.000000373 -0.000001587 -0.000000653 19 6 0.000000950 0.000000886 -0.000000187 20 6 0.000000643 -0.000000969 -0.000000578 21 6 0.000000181 -0.000001527 -0.000000561 22 6 0.000000482 -0.000001028 -0.000000563 23 6 0.000001005 0.000000122 -0.000000160 24 6 0.000001378 0.000000696 0.000000085 25 6 0.000001331 0.000000111 -0.000000302 26 6 -0.000000004 0.000000419 0.000000204 27 6 0.000000599 0.000001540 0.000000439 28 6 0.000000562 0.000001935 0.000000648 29 6 0.000000110 0.000001244 0.000000495 30 6 -0.000000396 0.000000128 0.000000138 31 6 -0.000000517 -0.000000208 0.000000028 32 1 -0.000002889 0.000003016 0.000002105 33 1 -0.000002636 0.000000841 0.000001094 34 1 0.000000514 0.000000573 0.000000087 35 1 0.000000149 -0.000001787 -0.000000787 36 1 0.000000035 -0.000003386 -0.000001415 37 1 -0.000000334 -0.000002356 -0.000000911 38 1 -0.000000015 -0.000001375 -0.000000609 39 1 0.000001827 0.000001601 0.000000116 40 1 0.000001551 0.000000591 -0.000000247 41 1 0.000000904 0.000002108 0.000000632 42 1 0.000000158 0.000001580 0.000000630 43 1 -0.000000807 -0.000000447 0.000000053 44 1 -0.000001910 -0.000000910 0.000000163 45 1 -0.000001501 -0.000000582 0.000000196 46 1 0.000002331 -0.000000194 -0.000000759 47 1 0.000002369 -0.000001642 -0.000001385 48 1 0.000002017 -0.000000613 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001285 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 0.000000050 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 18 101 DE= 2.59D-11 DEPred=-2.43D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00108 0.00247 0.00319 0.00384 0.00707 Eigenvalues --- 0.00805 0.01024 0.01270 0.01403 0.01645 Eigenvalues --- 0.01734 0.01821 0.01924 0.02100 0.02117 Eigenvalues --- 0.02153 0.02161 0.02192 0.02198 0.02204 Eigenvalues --- 0.02213 0.02214 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02270 0.02295 0.02297 0.02412 Eigenvalues --- 0.02491 0.02753 0.02964 0.03669 0.04421 Eigenvalues --- 0.04780 0.04960 0.05207 0.05431 0.05570 Eigenvalues --- 0.05663 0.05971 0.06016 0.06751 0.07079 Eigenvalues --- 0.07983 0.08493 0.08832 0.09484 0.12830 Eigenvalues --- 0.14851 0.15600 0.15935 0.15972 0.15989 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16028 0.16045 0.16249 0.17709 0.18032 Eigenvalues --- 0.19103 0.19766 0.21904 0.21980 0.22116 Eigenvalues --- 0.22946 0.23016 0.23406 0.23654 0.24184 Eigenvalues --- 0.24657 0.24837 0.24912 0.24970 0.25106 Eigenvalues --- 0.25240 0.25684 0.25936 0.26249 0.27328 Eigenvalues --- 0.28554 0.29473 0.30214 0.30500 0.31300 Eigenvalues --- 0.33334 0.33910 0.34434 0.34528 0.34631 Eigenvalues --- 0.34639 0.34740 0.34966 0.35393 0.35492 Eigenvalues --- 0.35509 0.35538 0.35550 0.35598 0.35614 Eigenvalues --- 0.35840 0.36004 0.36197 0.36538 0.37858 Eigenvalues --- 0.39238 0.39427 0.40322 0.42529 0.42658 Eigenvalues --- 0.43131 0.43897 0.45828 0.46041 0.46588 Eigenvalues --- 0.46908 0.47030 0.47182 0.47472 0.47704 Eigenvalues --- 0.48056 0.49439 0.50328 0.50591 0.52786 Eigenvalues --- 0.53243 0.53670 0.54252 0.56153 0.60082 Eigenvalues --- 0.65113 0.68402 1.30138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.05765653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54092 0.45908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 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0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 0.00000 0.00000 -3.11076 D102 0.02591 -0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.162420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.946543 6.664036 2 9 0 -2.012787 10.802622 2.890054 3 9 0 2.348994 9.531847 -0.058551 4 8 0 1.107086 8.410651 4.440565 5 7 0 1.134649 11.169495 5.058012 6 7 0 2.181894 10.899895 5.862986 7 7 0 2.704166 12.552650 4.414220 8 7 0 -0.482827 7.355917 6.490470 9 7 0 3.712390 4.226300 12.040513 10 6 0 3.095857 11.753465 5.441922 11 6 0 1.464727 12.150895 4.199201 12 6 0 -0.086668 10.392512 5.137512 13 6 0 -0.045095 9.172609 4.181973 14 6 0 -1.330092 8.307379 4.365562 15 6 0 -1.303023 7.078774 3.446454 16 6 0 -1.462947 7.860299 5.798204 17 6 0 -2.194771 7.255474 8.035247 18 6 0 -0.875927 7.013149 7.769428 19 6 0 2.938008 4.699471 11.321365 20 6 0 0.107563 6.424894 8.696870 21 6 0 -0.142899 6.372984 10.074338 22 6 0 0.779654 5.805071 10.938672 23 6 0 1.975806 5.286758 10.428235 24 6 0 2.242428 5.340826 9.055908 25 6 0 1.310265 5.907825 8.199582 26 6 0 0.060307 9.664760 2.743496 27 6 0 1.174495 9.354236 1.964880 28 6 0 1.264610 9.844096 0.671037 29 6 0 0.284939 10.642490 0.103243 30 6 0 -0.831516 10.958361 0.871047 31 6 0 -0.921440 10.467658 2.162807 32 1 0 4.075727 11.805769 5.894771 33 1 0 0.778469 12.534905 3.456730 34 1 0 0.975853 7.977041 5.303252 35 1 0 -2.195564 8.927416 4.118249 36 1 0 -2.751323 7.050735 8.937713 37 1 0 -1.056957 6.793840 10.479188 38 1 0 0.584534 5.768003 12.004339 39 1 0 3.171480 4.937964 8.668708 40 1 0 1.505927 5.947253 7.134313 41 1 0 1.965227 8.737804 2.372443 42 1 0 0.398076 11.004569 -0.911458 43 1 0 -1.631137 11.579031 0.484321 44 1 0 -0.934608 11.038103 4.903016 45 1 0 -0.171762 10.052268 6.171079 46 1 0 -0.414821 6.478783 3.655083 47 1 0 -2.190645 6.464205 3.610644 48 1 0 -1.282572 7.385412 2.398281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827344 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661086 4.226016 4.800152 0.000000 5 N 5.455123 3.839400 5.507789 2.827228 0.000000 6 N 5.986238 5.142289 6.079808 3.061834 1.348105 7 N 7.641723 5.256931 5.408981 4.439314 2.188829 8 N 2.555538 5.213785 7.459461 2.800428 4.383097 9 N 9.343930 12.639485 13.281379 9.058456 10.178803 10 C 7.259292 5.789160 5.979013 4.016508 2.082005 11 C 6.584660 3.952823 5.076396 3.765048 1.345234 12 C 4.072710 2.988176 5.802780 2.416310 1.449703 13 C 4.022274 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723137 3.831501 5.624932 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958233 4.271554 17 C 1.717015 6.252071 9.557052 5.015818 5.938731 18 C 2.539577 6.281787 8.832962 4.119063 5.354382 19 C 8.188857 11.525877 12.377450 8.029355 9.183839 20 C 3.984578 7.574926 9.556912 4.801917 6.066912 21 C 4.696790 8.644774 10.902449 6.119964 7.057065 22 C 6.071796 9.876918 11.717107 7.008684 7.967762 23 C 6.755483 10.156663 11.319573 6.809228 8.009584 24 C 6.293524 9.271237 10.032416 5.658111 7.154280 25 C 4.977551 7.949391 9.077955 4.520579 6.130699 26 C 5.240607 2.369373 3.620390 2.355542 2.962334 27 C 6.417433 3.621123 2.346331 2.650266 3.586673 28 C 7.575643 4.072362 1.343759 4.035953 4.584662 29 C 7.801408 3.615453 2.349474 4.946654 5.054650 30 C 6.868295 2.344364 3.607595 4.794837 4.630450 31 C 5.548469 1.353561 4.062746 3.678909 3.619709 32 H 8.064157 6.863282 6.602604 4.738605 3.123292 33 H 6.733446 3.333622 4.882838 4.252692 2.134318 34 H 4.167505 4.768585 5.749075 0.974407 3.205795 35 H 2.834127 2.249060 6.201936 3.358337 4.123154 36 H 2.452944 7.155158 10.634939 6.079559 6.864186 37 H 4.417865 8.635908 11.407942 6.615296 7.303331 38 H 6.771311 10.731434 12.759042 8.029155 8.816473 39 H 7.120636 9.729526 9.896731 5.847946 7.484502 40 H 4.918395 7.346406 8.080678 3.672013 5.632111 41 H 6.582733 4.511761 2.586023 2.262866 3.716889 42 H 8.833867 4.506055 2.588908 5.989595 6.017002 43 H 7.290954 2.556563 4.508561 5.760934 5.360592 44 H 4.095578 2.295635 6.137426 3.359445 2.079210 45 H 3.531107 3.836343 6.740425 2.706480 2.047882 46 H 4.207363 4.672724 5.545354 2.581723 5.135353 47 H 3.480982 4.401449 6.594069 3.918221 5.940726 48 H 4.619064 3.528793 4.881749 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478198 6.440013 0.000000 9 N 9.221775 11.336004 7.628717 0.000000 10 C 1.319548 1.359518 5.765836 10.028945 0.000000 11 C 2.201706 1.320549 5.659920 11.372659 2.088753 12 C 2.435184 3.602513 3.347887 10.005321 3.474669 13 C 3.281585 4.363147 2.970039 10.017051 4.256039 14 C 4.614918 5.856615 2.477574 10.049215 5.711663 15 C 5.708348 6.852551 3.164737 10.351272 6.721963 16 C 4.746389 6.426384 1.301641 8.885746 6.005529 17 C 6.095549 8.072886 2.308068 7.753232 7.412692 18 C 5.300150 7.400038 1.381214 6.860128 6.607795 19 C 8.295232 10.461154 6.488171 1.157900 9.184313 20 C 5.688531 7.914091 2.466488 5.385958 6.922301 21 C 6.605534 8.850480 3.731732 4.830875 7.803743 22 C 7.327080 9.581339 4.877036 3.508206 8.423922 23 C 7.238182 9.460025 5.082547 2.596100 8.242338 24 C 6.411058 8.588881 4.250774 3.508679 7.410208 25 C 5.580339 7.773393 2.869358 4.832234 6.705561 26 C 3.969623 4.256902 4.434587 11.373175 4.567139 27 C 4.312672 4.309177 5.217371 11.586847 4.640879 28 C 5.377030 4.839422 6.565849 12.915737 5.455319 29 C 6.069541 5.299613 7.224105 13.979032 6.134902 30 C 5.831253 5.253273 6.684093 13.810312 6.078598 31 C 4.848590 4.749849 5.348269 12.569646 5.342712 32 H 2.099577 2.151986 6.398160 9.764759 1.080719 33 H 3.230004 2.150677 6.133218 12.301307 3.149908 34 H 3.211061 4.971282 1.980664 8.182139 4.333016 35 H 5.108515 6.102236 3.321221 10.943797 6.143111 36 H 6.971845 8.971925 3.350852 7.706127 8.278028 37 H 6.975613 9.170266 4.068837 5.637080 8.198646 38 H 8.161133 10.398759 5.836393 3.487354 9.230267 39 H 6.663030 8.735130 4.893380 3.488283 7.541149 40 H 5.157700 7.243338 2.520716 5.648094 6.253332 41 H 4.111626 4.389525 4.986053 10.811005 4.449072 42 H 7.006144 6.006451 8.299228 14.989435 6.942932 43 H 6.628006 5.931854 7.431496 14.702432 6.852205 44 H 3.263928 3.971581 4.035171 10.905921 4.128779 45 H 2.520533 4.196358 2.732962 9.136674 3.755406 46 H 5.582472 6.869951 2.968739 9.613688 6.583307 47 H 6.623254 7.853285 3.464852 10.531702 7.699154 48 H 6.029783 6.830698 4.169709 11.309389 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755135 2.547507 1.559983 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956817 2.518862 1.506650 2.483362 17 C 7.216115 4.762559 4.810845 3.914174 4.677976 18 C 6.679942 4.355457 4.268885 3.669823 4.344516 19 C 10.412468 8.933052 8.937492 8.922829 9.255357 20 C 7.406619 5.333737 5.287488 4.936682 5.475781 21 C 8.395592 6.366476 6.524372 6.143406 6.765565 22 C 9.282203 7.446381 7.594307 7.342911 7.879923 23 C 9.283235 7.636378 7.628870 7.537182 7.918795 24 C 8.400563 6.804267 6.608370 6.600203 6.859785 25 C 7.416390 5.607149 5.351354 5.237276 5.549110 26 C 3.205050 2.506499 1.523988 2.531164 3.006683 27 C 3.591341 3.568493 2.536906 3.623830 3.675716 28 C 4.220108 4.698522 3.806954 4.769014 4.684302 29 C 4.521511 5.054151 4.348047 5.121370 5.137972 30 C 4.215624 4.367804 3.843124 4.414513 4.680411 31 C 3.560054 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181543 6.618164 7.567675 33 H 1.081516 2.857155 3.536845 4.810820 5.839699 34 H 4.344995 2.644035 1.931057 2.511129 3.073736 35 H 4.878023 2.762761 2.165341 1.093001 2.159957 36 H 8.138809 5.719213 5.868823 4.950113 5.679109 37 H 8.631059 6.513479 6.807152 6.304112 7.042804 38 H 10.121079 8.306017 8.554366 8.274366 8.861060 39 H 8.655395 7.268904 6.957683 7.080549 7.202512 40 H 6.863072 5.126782 4.639493 4.612936 4.771880 41 H 3.903427 3.820201 2.739498 3.875167 3.819337 42 H 5.345152 6.099150 5.430978 6.173195 6.107127 43 H 4.869470 5.044343 4.688180 5.085112 5.397611 44 H 2.736873 1.091228 2.188882 2.811070 4.234807 45 H 3.312195 1.091452 2.178620 2.765187 4.188675 46 H 6.000135 4.197923 2.769658 2.164778 1.091979 47 H 6.785765 4.710589 3.502179 2.169734 1.092029 48 H 5.787987 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024378 2.501950 3.721251 1.401016 22 C 5.973076 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939268 3.765081 2.455089 2.421107 25 C 4.155656 3.758782 2.487210 3.722256 1.400410 26 C 3.861040 6.236398 5.759129 10.320615 6.778025 27 C 4.886954 7.253007 6.586175 10.598142 7.418832 28 C 6.137008 8.538142 7.936203 11.945581 8.800210 29 C 6.574821 8.974270 8.560965 12.969368 9.574445 30 C 5.854364 8.178973 7.946970 12.751163 9.092728 31 C 4.506403 6.813592 6.585583 11.491148 7.752210 32 H 6.800954 8.037784 7.141598 9.013423 7.249269 33 H 5.688444 7.594429 7.199040 11.309735 8.077216 34 H 2.491255 4.247035 3.231130 7.128128 3.831414 35 H 2.120782 4.258904 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818068 2.735065 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185284 5.879522 4.636443 2.673570 3.405780 40 H 3.776128 4.027194 2.685653 4.597741 2.150615 41 H 4.925264 7.181241 6.338299 9.865983 6.985616 42 H 7.639987 10.041020 9.639103 13.994551 10.647900 43 H 6.488036 8.719364 8.630782 13.625232 9.850592 44 H 3.343492 5.070222 4.941660 9.816853 6.063096 45 H 2.571172 3.922977 3.505255 8.052860 4.428937 46 H 2.756832 4.791379 4.174447 8.554490 5.069064 47 H 2.695189 4.494801 4.396057 9.427226 5.581488 48 H 3.437663 5.711775 5.399367 10.229809 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038553 9.087110 9.049379 7.956419 6.741353 27 C 8.739949 9.658230 9.424163 8.217701 7.125145 28 C 10.121847 11.044149 10.792500 9.567739 8.495605 29 C 10.855159 11.876527 11.753653 10.587238 9.434991 30 C 10.305360 11.424069 11.462460 10.392198 9.154375 31 C 8.942304 10.082125 10.176102 9.154742 7.887664 32 H 8.048649 8.503729 8.213371 7.426255 6.909825 33 H 9.089055 10.063306 10.127741 9.233024 8.166740 34 H 5.156343 6.042674 5.873924 4.757759 3.575223 35 H 6.798055 8.069643 8.394680 7.545852 6.169769 36 H 2.924917 4.245388 5.261085 5.279707 4.283408 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131636 8.763881 7.502332 6.511014 42 H 11.934486 12.946272 12.797314 11.611546 10.479501 43 H 11.013002 12.183759 12.307890 11.286798 10.016970 44 H 7.009472 8.170218 8.489789 7.732983 6.498196 45 H 5.364084 6.455527 6.741329 6.028950 4.846405 46 H 6.425884 7.411567 7.280908 6.125751 4.894322 47 H 6.780924 7.934553 8.076215 7.110909 5.798646 48 H 7.825965 8.926843 8.916364 7.805764 6.523892 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465456 6.248035 7.018910 7.073680 33 H 3.043385 3.535408 3.903444 3.882098 3.429767 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969545 5.021419 4.065672 36 H 7.287436 8.326978 9.605650 10.008369 9.166587 37 H 8.326548 9.166704 10.530602 11.147782 10.474276 38 H 10.060952 10.677072 12.063199 12.864155 12.365080 39 H 8.193298 8.272407 9.574394 10.688354 10.633564 40 H 5.932027 6.200033 7.550997 8.542365 8.354839 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347713 3.694718 4.801078 5.517398 5.290662 47 H 4.007778 4.731278 5.657185 5.990697 5.435997 48 H 2.667943 3.178251 3.939115 4.281687 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972783 4.165044 0.000000 34 H 4.434555 4.961681 4.921659 0.000000 35 H 2.796335 7.125310 4.721913 3.516437 0.000000 36 H 7.805331 8.858807 8.519198 5.287645 5.201734 37 H 9.092717 8.513563 9.254379 5.685297 6.805154 38 H 11.009562 9.271994 10.903678 7.066651 8.938750 39 H 9.468698 7.461845 9.518651 5.038161 8.088731 40 H 7.144371 6.516329 7.579641 2.784565 5.628414 41 H 3.371822 5.125760 4.123355 3.185476 4.516190 42 H 3.388289 7.777648 4.644104 6.937029 6.028224 43 H 2.134511 7.867190 3.943997 6.556891 4.533770 44 H 2.798987 5.164915 2.695699 3.630447 2.580866 45 H 4.098879 4.603507 3.799225 2.525215 3.094379 46 H 4.288901 7.318333 6.175751 2.625873 3.062902 47 H 4.442381 8.544997 6.759640 3.896191 2.514974 48 H 3.112250 7.776655 5.646723 3.726843 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304998 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258015 8.867463 10.173468 7.452300 5.538369 42 H 11.070578 12.230870 13.938228 11.673690 9.567560 43 H 9.655057 11.096175 13.091526 11.582447 9.261775 44 H 5.956369 7.008739 8.972766 8.261481 6.070555 45 H 4.828831 5.473640 7.276939 6.600873 4.538018 46 H 5.804529 6.861488 8.438839 6.353906 4.009593 47 H 5.388511 6.969277 8.867945 7.527670 5.133043 48 H 6.710694 8.105673 9.918591 8.071359 5.681023 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505843 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523204 6.480496 6.127453 4.755514 4.377112 47 H 4.896291 6.911280 6.020664 4.916137 4.848290 48 H 3.518213 5.184326 4.622897 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989689136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000021 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2199 1114. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000018 -0.000003063 -0.000001313 2 9 -0.000000967 -0.000001321 -0.000000263 3 9 0.000001075 0.000002996 0.000000950 4 8 0.000000447 0.000000875 0.000000235 5 7 -0.000002064 0.000000688 0.000000910 6 7 -0.000002182 0.000001507 0.000001216 7 7 -0.000002921 0.000002225 0.000001792 8 7 0.000000662 -0.000000885 -0.000000474 9 7 0.000001286 0.000001235 0.000000152 10 6 -0.000002635 0.000002260 0.000001680 11 6 -0.000002619 0.000001279 0.000001373 12 6 -0.000001389 -0.000000254 0.000000280 13 6 -0.000000121 -0.000000023 0.000000068 14 6 0.000000597 -0.000001095 -0.000000642 15 6 0.000001903 -0.000000891 -0.000000919 16 6 0.000000458 -0.000001575 -0.000000728 17 6 0.000000175 -0.000002752 -0.000001213 18 6 0.000000486 -0.000001560 -0.000000873 19 6 0.000001152 0.000000710 0.000000015 20 6 0.000000586 -0.000000969 -0.000000564 21 6 0.000000159 -0.000001503 -0.000000745 22 6 0.000000326 -0.000000925 -0.000000480 23 6 0.000000950 0.000000178 -0.000000203 24 6 0.000001382 0.000000725 -0.000000170 25 6 0.000001201 0.000000150 -0.000000289 26 6 -0.000000008 0.000000417 0.000000169 27 6 0.000000541 0.000001528 0.000000484 28 6 0.000000576 0.000001934 0.000000629 29 6 0.000000104 0.000001253 0.000000514 30 6 -0.000000396 0.000000138 0.000000177 31 6 -0.000000500 -0.000000239 0.000000024 32 1 -0.000002868 0.000002994 0.000002089 33 1 -0.000002636 0.000000865 0.000001126 34 1 0.000000484 0.000000578 0.000000084 35 1 0.000000130 -0.000001770 -0.000000790 36 1 0.000000008 -0.000003412 -0.000001431 37 1 -0.000000309 -0.000002362 -0.000000904 38 1 0.000000010 -0.000001366 -0.000000567 39 1 0.000001864 0.000001579 0.000000131 40 1 0.000001544 0.000000562 -0.000000200 41 1 0.000000894 0.000002088 0.000000624 42 1 0.000000167 0.000001592 0.000000621 43 1 -0.000000796 -0.000000426 0.000000057 44 1 -0.000001896 -0.000000915 0.000000156 45 1 -0.000001530 -0.000000606 0.000000186 46 1 0.000002325 -0.000000184 -0.000000755 47 1 0.000002349 -0.000001657 -0.000001377 48 1 0.000002013 -0.000000599 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000031 Search for a local minimum. Step number 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 18 102 DE= -3.37D-11 DEPred=-1.16D-11 R= 2.89D+00 Trust test= 2.89D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00132 0.00240 0.00293 0.00368 0.00705 Eigenvalues --- 0.00778 0.01002 0.01277 0.01435 0.01651 Eigenvalues --- 0.01752 0.01825 0.01925 0.02099 0.02107 Eigenvalues --- 0.02152 0.02161 0.02195 0.02199 0.02206 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02245 Eigenvalues --- 0.02267 0.02268 0.02294 0.02299 0.02412 Eigenvalues --- 0.02491 0.02764 0.02996 0.03681 0.04395 Eigenvalues --- 0.04786 0.04927 0.05149 0.05431 0.05569 Eigenvalues --- 0.05665 0.05987 0.06010 0.06713 0.07093 Eigenvalues --- 0.07983 0.08466 0.08816 0.09450 0.12792 Eigenvalues --- 0.14498 0.15490 0.15911 0.15970 0.15988 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16024 0.16056 0.16259 0.17576 0.17857 Eigenvalues --- 0.19049 0.19810 0.21869 0.21920 0.22019 Eigenvalues --- 0.22823 0.22957 0.23326 0.23665 0.24212 Eigenvalues --- 0.24665 0.24825 0.24846 0.24965 0.25104 Eigenvalues --- 0.25196 0.25674 0.25939 0.26112 0.26974 Eigenvalues --- 0.28648 0.29473 0.30181 0.30492 0.31299 Eigenvalues --- 0.33367 0.34007 0.34391 0.34550 0.34630 Eigenvalues --- 0.34654 0.34725 0.34994 0.35391 0.35491 Eigenvalues --- 0.35511 0.35534 0.35551 0.35601 0.35611 Eigenvalues --- 0.35842 0.36007 0.36188 0.36571 0.37831 Eigenvalues --- 0.38928 0.39439 0.40511 0.42553 0.42743 Eigenvalues --- 0.43054 0.43882 0.45826 0.45989 0.46607 Eigenvalues --- 0.46965 0.47023 0.47201 0.47489 0.47709 Eigenvalues --- 0.48057 0.49487 0.50316 0.50559 0.52736 Eigenvalues --- 0.53126 0.53656 0.54243 0.56081 0.60064 Eigenvalues --- 0.65053 0.68325 1.30261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.38608752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60458 0.39542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 -0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 0.00000 1.85948 A18 1.93260 0.00000 -0.00000 0.00000 -0.00000 1.93260 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 -0.00000 1.90662 A26 1.92534 0.00000 -0.00000 0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 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D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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=-3.398135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963114 7.946534 6.664033 2 9 0 -2.012786 10.802625 2.890056 3 9 0 2.348992 9.531848 -0.058552 4 8 0 1.107084 8.410649 4.440563 5 7 0 1.134651 11.169491 5.058015 6 7 0 2.181895 10.899888 5.862988 7 7 0 2.704171 12.552644 4.414225 8 7 0 -0.482827 7.355917 6.490469 9 7 0 3.712394 4.226312 12.040516 10 6 0 3.095860 11.753457 5.441926 11 6 0 1.464731 12.150893 4.199206 12 6 0 -0.086667 10.392510 5.137512 13 6 0 -0.045096 9.172608 4.181973 14 6 0 -1.330094 8.307379 4.365561 15 6 0 -1.303025 7.078774 3.446451 16 6 0 -1.462948 7.860296 5.798202 17 6 0 -2.194773 7.255467 8.035243 18 6 0 -0.875928 7.013147 7.769426 19 6 0 2.938010 4.699481 11.321367 20 6 0 0.107563 6.424895 8.696868 21 6 0 -0.142899 6.372988 10.074337 22 6 0 0.779656 5.805077 10.938672 23 6 0 1.975808 5.286765 10.428236 24 6 0 2.242429 5.340829 9.055908 25 6 0 1.310265 5.907825 8.199582 26 6 0 0.060306 9.664761 2.743496 27 6 0 1.174493 9.354236 1.964879 28 6 0 1.264608 9.844097 0.671036 29 6 0 0.284938 10.642493 0.103244 30 6 0 -0.831516 10.958365 0.871048 31 6 0 -0.921440 10.467660 2.162808 32 1 0 4.075730 11.805758 5.894775 33 1 0 0.778473 12.534906 3.456736 34 1 0 0.975852 7.977039 5.303250 35 1 0 -2.195565 8.927416 4.118248 36 1 0 -2.751326 7.050724 8.937709 37 1 0 -1.056957 6.793844 10.479187 38 1 0 0.584536 5.768012 12.004339 39 1 0 3.171481 4.937967 8.668709 40 1 0 1.505926 5.947251 7.134312 41 1 0 1.965225 8.737802 2.372441 42 1 0 0.398075 11.004573 -0.911457 43 1 0 -1.631137 11.579036 0.484324 44 1 0 -0.934607 11.038102 4.903017 45 1 0 -0.171763 10.052265 6.171079 46 1 0 -0.414823 6.478783 3.655079 47 1 0 -2.190648 6.464205 3.610640 48 1 0 -1.282574 7.385414 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827347 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661087 4.226016 4.800152 0.000000 5 N 5.455127 3.839401 5.507791 2.827228 0.000000 6 N 5.986241 5.142289 6.079810 3.061833 1.348105 7 N 7.641727 5.256933 5.408983 4.439313 2.188829 8 N 2.555538 5.213784 7.459460 2.800427 4.383093 9 N 9.343930 12.639482 13.281379 9.058454 10.178793 10 C 7.259295 5.789161 5.979014 4.016506 2.082005 11 C 6.584664 3.952825 5.076398 3.765048 1.345234 12 C 4.072715 2.988175 5.802781 2.416310 1.449703 13 C 4.022276 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723134 3.831501 5.624931 2.927589 5.027263 16 C 1.734242 4.173360 7.185161 2.958233 4.271553 17 C 1.717015 6.252072 9.557052 5.015818 5.938732 18 C 2.539577 6.281787 8.832961 4.119063 5.354379 19 C 8.188857 11.525873 12.377450 8.029354 9.183829 20 C 3.984578 7.574924 9.556911 4.801916 6.066907 21 C 4.696790 8.644771 10.902448 6.119962 7.057058 22 C 6.071795 9.876914 11.717106 7.008683 7.967753 23 C 6.755483 10.156661 11.319573 6.809226 8.009575 24 C 6.293524 9.271235 10.032417 5.658110 7.154273 25 C 4.977551 7.949390 9.077955 4.520579 6.130694 26 C 5.240608 2.369373 3.620390 2.355542 2.962335 27 C 6.417434 3.621123 2.346331 2.650266 3.586674 28 C 7.575644 4.072362 1.343759 4.035953 4.584664 29 C 7.801409 3.615453 2.349474 4.946654 5.054651 30 C 6.868296 2.344365 3.607595 4.794837 4.630451 31 C 5.548471 1.353561 4.062746 3.678909 3.619710 32 H 8.064160 6.863282 6.602605 4.738602 3.123292 33 H 6.733452 3.333624 4.882841 4.252693 2.134318 34 H 4.167506 4.768584 5.749076 0.974407 3.205793 35 H 2.834127 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155159 10.634939 6.079559 6.864188 37 H 4.417865 8.635904 11.407940 6.615293 7.303323 38 H 6.771311 10.731429 12.759041 8.029153 8.816463 39 H 7.120636 9.729526 9.896733 5.847946 7.484496 40 H 4.918395 7.346407 8.080680 3.672014 5.632109 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833868 4.506055 2.588908 5.989595 6.017004 43 H 7.290955 2.556563 4.508561 5.760934 5.360593 44 H 4.095584 2.295633 6.137425 3.359446 2.079210 45 H 3.531111 3.836342 6.740426 2.706481 2.047882 46 H 4.207360 4.672724 5.545352 2.581723 5.135352 47 H 3.480978 4.401450 6.594068 3.918221 5.940726 48 H 4.619061 3.528794 4.881748 3.306433 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478192 6.440009 0.000000 9 N 9.221762 11.335989 7.628717 0.000000 10 C 1.319548 1.359518 5.765830 10.028929 0.000000 11 C 2.201706 1.320549 5.659917 11.372648 2.088753 12 C 2.435184 3.602513 3.347884 10.005315 3.474669 13 C 3.281584 4.363147 2.970038 10.017049 4.256039 14 C 4.614917 5.856615 2.477574 10.049215 5.711662 15 C 5.708347 6.852551 3.164739 10.351276 6.721962 16 C 4.746388 6.426383 1.301641 8.885746 6.005528 17 C 6.095549 8.072887 2.308068 7.753232 7.412692 18 C 5.300146 7.400035 1.381214 6.860128 6.607791 19 C 8.295219 10.461141 6.488171 1.157900 9.184298 20 C 5.688523 7.914084 2.466488 5.385958 6.922294 21 C 6.605524 8.850471 3.731731 4.830875 7.803733 22 C 7.327069 9.581327 4.877036 3.508206 8.423909 23 C 7.238171 9.460013 5.082547 2.596100 8.242325 24 C 6.411048 8.588871 4.250774 3.508679 7.410196 25 C 5.580332 7.773385 2.869359 4.832234 6.705552 26 C 3.969624 4.256904 4.434587 11.373172 4.567140 27 C 4.312673 4.309179 5.217370 11.586846 4.640879 28 C 5.377032 4.839424 6.565848 12.915736 5.455320 29 C 6.069543 5.299615 7.224105 13.979031 6.134904 30 C 5.831254 5.253276 6.684093 13.810310 6.078599 31 C 4.848591 4.749851 5.348268 12.569644 5.342713 32 H 2.099577 2.151986 6.398154 9.764740 1.080719 33 H 3.230004 2.150677 6.133216 12.301297 3.149908 34 H 3.211058 4.971279 1.980662 8.182137 4.333012 35 H 5.108514 6.102237 3.321221 10.943796 6.143111 36 H 6.971846 8.971927 3.350852 7.706126 8.278030 37 H 6.975604 9.170257 4.068835 5.637080 8.198637 38 H 8.161121 10.398746 5.836392 3.487354 9.230253 39 H 6.663021 8.735120 4.893381 3.488283 7.541137 40 H 5.157694 7.243334 2.520717 5.648094 6.253326 41 H 4.111627 4.389526 4.986052 10.811004 4.449072 42 H 7.006146 6.006454 8.299228 14.989434 6.942935 43 H 6.628007 5.931857 7.431495 14.702430 6.852206 44 H 3.263928 3.971581 4.035169 10.905915 4.128779 45 H 2.520534 4.196359 2.732959 9.136668 3.755407 46 H 5.582471 6.869950 2.968742 9.613694 6.583305 47 H 6.623253 7.853285 3.464854 10.531708 7.699153 48 H 6.029783 6.830698 4.169711 11.309393 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956817 2.518862 1.506650 2.483362 17 C 7.216117 4.762561 4.810845 3.914174 4.677974 18 C 6.679939 4.355456 4.268884 3.669823 4.344517 19 C 10.412457 8.933046 8.937490 8.922829 9.255361 20 C 7.406614 5.333734 5.287487 4.936682 5.475783 21 C 8.395584 6.366472 6.524369 6.143405 6.765567 22 C 9.282193 7.446375 7.594304 7.342911 7.879926 23 C 9.283225 7.636373 7.628868 7.537183 7.918798 24 C 8.400556 6.804263 6.608369 6.600204 6.859789 25 C 7.416385 5.607146 5.351354 5.237277 5.549113 26 C 3.205052 2.506499 1.523988 2.531164 3.006683 27 C 3.591343 3.568493 2.536906 3.623829 3.675715 28 C 4.220111 4.698522 3.806954 4.769014 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137972 30 C 4.215626 4.367803 3.843124 4.414513 4.680411 31 C 3.560056 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181542 6.618163 7.567673 33 H 1.081516 2.857155 3.536846 4.810821 5.839701 34 H 4.344994 2.644034 1.931057 2.511129 3.073737 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138812 5.719216 5.868824 4.950113 5.679108 37 H 8.631051 6.513474 6.807149 6.304111 7.042805 38 H 10.121068 8.306010 8.554363 8.274366 8.861063 39 H 8.655389 7.268901 6.957682 7.080550 7.202516 40 H 6.863069 5.126782 4.639493 4.612937 4.771883 41 H 3.903428 3.820201 2.739498 3.875166 3.819337 42 H 5.345155 6.099150 5.430978 6.173195 6.107127 43 H 4.869473 5.044343 4.688180 5.085113 5.397612 44 H 2.736873 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188675 46 H 6.000136 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501950 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861040 6.236399 5.759129 10.320613 6.778024 27 C 4.886954 7.253007 6.586174 10.598141 7.418832 28 C 6.137007 8.538142 7.936203 11.945580 8.800209 29 C 6.574821 8.974270 8.560965 12.969366 9.574444 30 C 5.854364 8.178973 7.946970 12.751161 9.092727 31 C 4.506403 6.813593 6.585582 11.491146 7.752209 32 H 6.800952 8.037783 7.141593 9.013405 7.249260 33 H 5.688445 7.594432 7.199039 11.309726 8.077211 34 H 2.491255 4.247036 3.231130 7.128126 3.831413 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818067 2.735065 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185285 5.879521 4.636443 2.673570 3.405780 40 H 3.776129 4.027193 2.685653 4.597741 2.150615 41 H 4.925264 7.181241 6.338299 9.865983 6.985616 42 H 7.639987 10.041021 9.639102 13.994550 10.647900 43 H 6.488036 8.719364 8.630782 13.625230 9.850591 44 H 3.343494 5.070226 4.941661 9.816848 6.063094 45 H 2.571172 3.922978 3.505254 8.052854 4.428934 46 H 2.756832 4.791378 4.174448 8.554495 5.069067 47 H 2.695189 4.494799 4.396058 9.427231 5.581490 48 H 3.437663 5.711774 5.399368 10.229813 6.521297 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038551 9.087108 9.049377 7.956418 6.741353 27 C 8.739947 9.658229 9.424163 8.217701 7.125146 28 C 10.121845 11.044148 10.792499 9.567739 8.495606 29 C 10.855157 11.876525 11.753652 10.587238 9.434991 30 C 10.305358 11.424066 11.462458 10.392198 9.154375 31 C 8.942302 10.082122 10.176100 9.154741 7.887663 32 H 8.048637 8.503715 8.213356 7.426241 6.909815 33 H 9.089049 10.063298 10.127733 9.233019 8.166737 34 H 5.156341 6.042672 5.873923 4.757758 3.575223 35 H 6.798054 8.069641 8.394679 7.545852 6.169770 36 H 2.924917 4.245388 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131635 8.763880 7.502333 6.511014 42 H 11.934484 12.946270 12.797312 11.611546 10.479501 43 H 11.012999 12.183756 12.307888 11.286797 10.016970 44 H 7.009468 8.170213 8.489784 7.732980 6.498194 45 H 5.364079 6.455521 6.741324 6.028946 4.846402 46 H 6.425887 7.411571 7.280912 6.125756 4.894327 47 H 6.780927 7.934557 8.076220 7.110913 5.798649 48 H 7.825966 8.926846 8.916367 7.805768 6.523895 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465456 6.248037 7.018912 7.073681 33 H 3.043388 3.535411 3.903447 3.882102 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065672 36 H 7.287437 8.326979 9.605651 10.008370 9.166588 37 H 8.326545 9.166701 10.530599 11.147779 10.474272 38 H 10.060949 10.677069 12.063197 12.864152 12.365077 39 H 8.193298 8.272407 9.574395 10.688355 10.633564 40 H 5.932028 6.200035 7.550998 8.542366 8.354841 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694717 4.801077 5.517397 5.290662 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667943 3.178250 3.939115 4.281687 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961676 4.921658 0.000000 35 H 2.796336 7.125310 4.721915 3.516437 0.000000 36 H 7.805332 8.858808 8.519201 5.287646 5.201734 37 H 9.092713 8.513553 9.254372 5.685295 6.805152 38 H 11.009559 9.271978 10.903668 7.066649 8.938749 39 H 9.468698 7.461831 9.518646 5.038160 8.088731 40 H 7.144372 6.516321 7.579640 2.784566 5.628415 41 H 3.371822 5.125760 4.123357 3.185476 4.516190 42 H 3.388289 7.777650 4.644107 6.937029 6.028224 43 H 2.134511 7.867192 3.944000 6.556891 4.533771 44 H 2.798986 5.164916 2.695699 3.630446 2.580867 45 H 4.098878 4.603507 3.799225 2.525214 3.094378 46 H 4.288900 7.318331 6.175752 2.625875 3.062902 47 H 4.442382 8.544995 6.759643 3.896192 2.514974 48 H 3.112250 7.776654 5.646726 3.726844 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479335 0.000000 41 H 8.258015 8.867462 10.173466 7.452301 5.538370 42 H 11.070578 12.230867 13.938225 11.673691 9.567561 43 H 9.655058 11.096172 13.091522 11.582448 9.261777 44 H 5.956374 7.008735 8.972760 8.261479 6.070555 45 H 4.828833 5.473634 7.276932 6.600870 4.538017 46 H 5.804527 6.861490 8.438843 6.353911 4.009597 47 H 5.388508 6.969279 8.867949 7.527675 5.133046 48 H 6.710693 8.105673 9.918594 8.071363 5.681026 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480495 6.127453 4.755514 4.377112 47 H 4.896290 6.911280 6.020665 4.916137 4.848290 48 H 3.518213 5.184326 4.622898 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990782468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3147 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000046 -0.000002983 -0.000001293 2 9 -0.000000980 -0.000001348 -0.000000288 3 9 0.000001084 0.000003007 0.000000954 4 8 0.000000467 0.000000899 0.000000222 5 7 -0.000002036 0.000000765 0.000001005 6 7 -0.000002185 0.000001402 0.000001070 7 7 -0.000002906 0.000002251 0.000001823 8 7 0.000000560 -0.000000979 -0.000000398 9 7 0.000001278 0.000001195 0.000000151 10 6 -0.000002682 0.000002348 0.000001787 11 6 -0.000002630 0.000001108 0.000001266 12 6 -0.000001373 -0.000000205 0.000000327 13 6 -0.000000101 0.000000007 0.000000038 14 6 0.000000566 -0.000001115 -0.000000687 15 6 0.000001904 -0.000000869 -0.000000916 16 6 0.000000513 -0.000001625 -0.000000731 17 6 0.000000222 -0.000002753 -0.000001169 18 6 0.000000552 -0.000001528 -0.000000951 19 6 0.000001139 0.000000758 -0.000000004 20 6 0.000000576 -0.000000956 -0.000000584 21 6 0.000000169 -0.000001497 -0.000000760 22 6 0.000000309 -0.000000950 -0.000000483 23 6 0.000000974 0.000000149 -0.000000206 24 6 0.000001382 0.000000732 -0.000000149 25 6 0.000001173 0.000000175 -0.000000273 26 6 0.000000000 0.000000432 0.000000186 27 6 0.000000562 0.000001531 0.000000480 28 6 0.000000581 0.000001926 0.000000631 29 6 0.000000100 0.000001250 0.000000498 30 6 -0.000000409 0.000000127 0.000000181 31 6 -0.000000515 -0.000000205 0.000000032 32 1 -0.000002871 0.000003007 0.000002097 33 1 -0.000002642 0.000000866 0.000001095 34 1 0.000000500 0.000000556 0.000000113 35 1 0.000000117 -0.000001763 -0.000000795 36 1 -0.000000002 -0.000003402 -0.000001428 37 1 -0.000000311 -0.000002373 -0.000000896 38 1 0.000000001 -0.000001381 -0.000000563 39 1 0.000001864 0.000001585 0.000000131 40 1 0.000001559 0.000000574 -0.000000190 41 1 0.000000900 0.000002098 0.000000628 42 1 0.000000165 0.000001586 0.000000621 43 1 -0.000000800 -0.000000437 0.000000053 44 1 -0.000001903 -0.000000930 0.000000160 45 1 -0.000001522 -0.000000595 0.000000190 46 1 0.000002332 -0.000000186 -0.000000750 47 1 0.000002348 -0.000001652 -0.000001374 48 1 0.000002014 -0.000000601 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000025 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 18 103 DE= 6.82D-12 DEPred=-3.40D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 Eigenvalues --- 0.00130 0.00230 0.00298 0.00366 0.00702 Eigenvalues --- 0.00800 0.01009 0.01273 0.01429 0.01648 Eigenvalues --- 0.01736 0.01822 0.01923 0.02100 0.02112 Eigenvalues --- 0.02152 0.02161 0.02193 0.02199 0.02205 Eigenvalues --- 0.02211 0.02213 0.02227 0.02234 0.02244 Eigenvalues --- 0.02268 0.02269 0.02292 0.02300 0.02410 Eigenvalues --- 0.02490 0.02752 0.02982 0.03708 0.04412 Eigenvalues --- 0.04784 0.04938 0.05183 0.05428 0.05569 Eigenvalues --- 0.05664 0.05987 0.06023 0.06718 0.07070 Eigenvalues --- 0.07971 0.08504 0.08824 0.09492 0.12820 Eigenvalues --- 0.14696 0.15603 0.15930 0.15970 0.15989 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16025 0.16053 0.16243 0.17638 0.17924 Eigenvalues --- 0.18991 0.19885 0.21948 0.21957 0.22096 Eigenvalues --- 0.22881 0.22961 0.23341 0.23665 0.24214 Eigenvalues --- 0.24662 0.24829 0.24891 0.24959 0.25099 Eigenvalues --- 0.25200 0.25685 0.25933 0.26215 0.27312 Eigenvalues --- 0.28527 0.29460 0.30205 0.30514 0.31367 Eigenvalues --- 0.33349 0.33995 0.34484 0.34543 0.34634 Eigenvalues --- 0.34674 0.34781 0.34982 0.35391 0.35491 Eigenvalues --- 0.35513 0.35540 0.35552 0.35596 0.35614 Eigenvalues --- 0.35843 0.36007 0.36248 0.36577 0.37774 Eigenvalues --- 0.39087 0.39518 0.40439 0.42547 0.42728 Eigenvalues --- 0.43136 0.43868 0.45822 0.46005 0.46594 Eigenvalues --- 0.46946 0.47050 0.47167 0.47516 0.47690 Eigenvalues --- 0.48058 0.49466 0.50314 0.50588 0.52683 Eigenvalues --- 0.53221 0.53666 0.54229 0.56145 0.60043 Eigenvalues --- 0.65104 0.68179 1.30221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.49880925D-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= 1.29990000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.552605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.946546 6.664040 2 9 0 -2.012787 10.802623 2.890053 3 9 0 2.348992 9.531841 -0.058553 4 8 0 1.107085 8.410653 4.440566 5 7 0 1.134653 11.169497 5.058009 6 7 0 2.181897 10.899899 5.862984 7 7 0 2.704171 12.552649 4.414213 8 7 0 -0.482826 7.355921 6.490473 9 7 0 3.712388 4.226292 12.040513 10 6 0 3.095861 11.753468 5.441918 11 6 0 1.464732 12.150894 4.199194 12 6 0 -0.086665 10.392516 5.137511 13 6 0 -0.045095 9.172611 4.181974 14 6 0 -1.330093 8.307383 4.365565 15 6 0 -1.303027 7.078777 3.446458 16 6 0 -1.462946 7.860303 5.798208 17 6 0 -2.194771 7.255476 8.035249 18 6 0 -0.875927 7.013151 7.769431 19 6 0 2.938006 4.699466 11.321365 20 6 0 0.107564 6.424895 8.696871 21 6 0 -0.142908 6.372965 10.074338 22 6 0 0.779645 5.805050 10.938671 23 6 0 1.975805 5.286756 10.428236 24 6 0 2.242437 5.340843 9.055911 25 6 0 1.310274 5.907844 8.199586 26 6 0 0.060306 9.664760 2.743496 27 6 0 1.174494 9.354234 1.964880 28 6 0 1.264608 9.844091 0.671036 29 6 0 0.284937 10.642484 0.103241 30 6 0 -0.831517 10.958358 0.871045 31 6 0 -0.921440 10.467657 2.162806 32 1 0 4.075730 11.805772 5.894768 33 1 0 0.778475 12.534901 3.456721 34 1 0 0.975852 7.977043 5.303253 35 1 0 -2.195564 8.927420 4.118253 36 1 0 -2.751323 7.050735 8.937715 37 1 0 -1.056973 6.793806 10.479187 38 1 0 0.584517 5.767966 12.004336 39 1 0 3.171495 4.937996 8.668713 40 1 0 1.505943 5.947287 7.134318 41 1 0 1.965226 8.737802 2.372444 42 1 0 0.398073 11.004561 -0.911461 43 1 0 -1.631138 11.579028 0.484319 44 1 0 -0.934605 11.038107 4.903015 45 1 0 -0.171758 10.052273 6.171078 46 1 0 -0.414825 6.478786 3.655085 47 1 0 -2.190649 6.464209 3.610649 48 1 0 -1.282577 7.385415 2.398284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827346 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661086 4.226016 4.800152 0.000000 5 N 5.455127 3.839401 5.507789 2.827228 0.000000 6 N 5.986241 5.142290 6.079810 3.061836 1.348105 7 N 7.641727 5.256933 5.408980 4.439314 2.188829 8 N 2.555538 5.213785 7.459461 2.800428 4.383098 9 N 9.343930 12.639488 13.281381 9.058458 10.178810 10 C 7.259295 5.789162 5.979015 4.016509 2.082005 11 C 6.584664 3.952825 5.076393 3.765047 1.345234 12 C 4.072714 2.988176 5.802780 2.416310 1.449703 13 C 4.022276 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978159 5.882838 2.440518 3.840071 15 C 3.723135 3.831498 5.624932 2.927590 5.027262 16 C 1.734242 4.173360 7.185162 2.958232 4.271555 17 C 1.717015 6.252073 9.557052 5.015818 5.938736 18 C 2.539577 6.281789 8.832962 4.119064 5.354386 19 C 8.188858 11.525880 12.377452 8.029357 9.183845 20 C 3.984579 7.574928 9.556912 4.801918 6.066917 21 C 4.696790 8.644782 10.902455 6.119971 7.057084 22 C 6.071795 9.876926 11.717113 7.008691 7.967779 23 C 6.755483 10.156666 11.319574 6.809229 8.009590 24 C 6.293525 9.271233 10.032410 5.658106 7.154272 25 C 4.977552 7.949386 9.077948 4.520572 6.130689 26 C 5.240608 2.369373 3.620390 2.355542 2.962334 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575644 4.072363 1.343759 4.035953 4.584662 29 C 7.801409 3.615453 2.349474 4.946654 5.054650 30 C 6.868296 2.344365 3.607595 4.794837 4.630450 31 C 5.548470 1.353561 4.062747 3.678909 3.619709 32 H 8.064161 6.863283 6.602607 4.738607 3.123291 33 H 6.733451 3.333623 4.882832 4.252689 2.134318 34 H 4.167505 4.768584 5.749075 0.974407 3.205795 35 H 2.834126 2.249059 6.201936 3.358337 4.123153 36 H 2.452943 7.155160 10.634939 6.079559 6.864192 37 H 4.417864 8.635922 11.407953 6.615307 7.303360 38 H 6.771310 10.731445 12.759052 8.029165 8.816498 39 H 7.120637 9.729519 9.896721 5.847936 7.484485 40 H 4.918398 7.346396 8.080665 3.671997 5.632086 41 H 6.582734 4.511761 2.586023 2.262866 3.716888 42 H 8.833868 4.506055 2.588908 5.989595 6.017003 43 H 7.290955 2.556563 4.508561 5.760934 5.360593 44 H 4.095582 2.295636 6.137426 3.359446 2.079210 45 H 3.531111 3.836344 6.740425 2.706480 2.047882 46 H 4.207361 4.672722 5.545352 2.581724 5.135353 47 H 3.480979 4.401447 6.594069 3.918221 5.940725 48 H 4.619061 3.528789 4.881750 3.306435 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478199 6.440014 0.000000 9 N 9.221784 11.336012 7.628718 0.000000 10 C 1.319548 1.359518 5.765837 10.028954 0.000000 11 C 2.201706 1.320549 5.659921 11.372667 2.088753 12 C 2.435184 3.602513 3.347888 10.005326 3.474669 13 C 3.281586 4.363147 2.970040 10.017054 4.256041 14 C 4.614918 5.856615 2.477574 10.049216 5.711664 15 C 5.708350 6.852551 3.164738 10.351272 6.721964 16 C 4.746390 6.426385 1.301641 8.885747 6.005530 17 C 6.095554 8.072891 2.308068 7.753232 7.412697 18 C 5.300154 7.400042 1.381214 6.860128 6.607799 19 C 8.295240 10.461162 6.488171 1.157900 9.184321 20 C 5.688536 7.914095 2.466488 5.385959 6.922306 21 C 6.605555 8.850501 3.731733 4.830875 7.803764 22 C 7.327100 9.581359 4.877038 3.508207 8.423943 23 C 7.238189 9.460032 5.082548 2.596100 8.242345 24 C 6.411049 8.588871 4.250773 3.508679 7.410197 25 C 5.580327 7.773380 2.869356 4.832234 6.705548 26 C 3.969624 4.256903 4.434588 11.373177 4.567141 27 C 4.312674 4.309177 5.217371 11.586849 4.640880 28 C 5.377032 4.839422 6.565849 12.915739 5.455321 29 C 6.069543 5.299613 7.224105 13.979035 6.134904 30 C 5.831255 5.253275 6.684094 13.810315 6.078600 31 C 4.848592 4.749851 5.348269 12.569649 5.342714 32 H 2.099577 2.151986 6.398162 9.764769 1.080719 33 H 3.230004 2.150677 6.133218 12.301313 3.149908 34 H 3.211063 4.971282 1.980663 8.182141 4.333018 35 H 5.108515 6.102236 3.321222 10.943798 6.143111 36 H 6.971850 8.971931 3.350852 7.706127 8.278034 37 H 6.975644 9.170299 4.068840 5.637080 8.198680 38 H 8.161162 10.398789 5.836395 3.487355 9.230298 39 H 6.663011 8.735108 4.893378 3.488284 7.541126 40 H 5.157671 7.243309 2.520712 5.648094 6.253302 41 H 4.111628 4.389524 4.986052 10.811006 4.449073 42 H 7.006146 6.006452 8.299228 14.989438 6.942935 43 H 6.628008 5.931856 7.431496 14.702436 6.852207 44 H 3.263927 3.971581 4.035172 10.905927 4.128778 45 H 2.520532 4.196358 2.732964 9.136680 3.755405 46 H 5.582474 6.869951 2.968740 9.613689 6.583309 47 H 6.623256 7.853285 3.464852 10.531701 7.699155 48 H 6.029786 6.830698 4.169710 11.309390 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755135 2.547507 1.559983 0.000000 15 C 5.826961 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956818 2.518862 1.506650 2.483362 17 C 7.216121 4.762564 4.810846 3.914174 4.677973 18 C 6.679945 4.355461 4.268886 3.669823 4.344515 19 C 10.412475 8.933057 8.937495 8.922829 9.255358 20 C 7.406623 5.333741 5.287489 4.936682 5.475780 21 C 8.395611 6.366491 6.524380 6.143408 6.765563 22 C 9.282221 7.446395 7.594314 7.342913 7.879921 23 C 9.283240 7.636383 7.628873 7.537183 7.918795 24 C 8.400554 6.804261 6.608366 6.600202 6.859788 25 C 7.416378 5.607141 5.351349 5.237274 5.549113 26 C 3.205048 2.506499 1.523988 2.531164 3.006683 27 C 3.591338 3.568492 2.536906 3.623830 3.675716 28 C 4.220106 4.698522 3.806954 4.769014 4.684301 29 C 4.521510 5.054151 4.348047 5.121370 5.137971 30 C 4.215624 4.367804 3.843124 4.414512 4.680408 31 C 3.560054 3.090528 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181544 6.618166 7.567677 33 H 1.081516 2.857155 3.536843 4.810818 5.839696 34 H 4.344995 2.644035 1.931057 2.511128 3.073737 35 H 4.878023 2.762761 2.165340 1.093001 2.159957 36 H 8.138816 5.719218 5.868824 4.950112 5.679107 37 H 8.631089 6.513503 6.807165 6.304116 7.042800 38 H 10.121106 8.306036 8.554377 8.274369 8.861057 39 H 8.655376 7.268892 6.957675 7.080547 7.202516 40 H 6.863045 5.126763 4.639479 4.612932 4.771886 41 H 3.903423 3.820200 2.739498 3.875167 3.819338 42 H 5.345151 6.099150 5.430978 6.173195 6.107125 43 H 4.869471 5.044344 4.688180 5.085112 5.397609 44 H 2.736874 1.091228 2.188882 2.811070 4.234807 45 H 3.312195 1.091452 2.178620 2.765187 4.188676 46 H 6.000133 4.197923 2.769658 2.164778 1.091979 47 H 6.785764 4.710589 3.502179 2.169734 1.092029 48 H 5.787985 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715927 3.024376 2.501950 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539871 4.939269 3.765081 2.455089 2.421107 25 C 4.155655 3.758784 2.487210 3.722256 1.400410 26 C 3.861040 6.236399 5.759130 10.320617 6.778026 27 C 4.886954 7.253007 6.586175 10.598144 7.418833 28 C 6.137008 8.538142 7.936203 11.945583 8.800210 29 C 6.574821 8.974271 8.560965 12.969370 9.574446 30 C 5.854364 8.178974 7.946971 12.751166 9.092729 31 C 4.506403 6.813594 6.585584 11.491151 7.752211 32 H 6.800955 8.037788 7.141602 9.013432 7.249274 33 H 5.688444 7.594435 7.199044 11.309741 8.077219 34 H 2.491254 4.247035 3.231130 7.128130 3.831414 35 H 2.120782 4.258903 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818070 2.735060 2.724641 4.588615 2.160761 38 H 6.861925 5.068607 4.649495 2.673397 3.405637 39 H 6.185283 5.879524 4.636443 2.673570 3.405780 40 H 3.776126 4.027197 2.685654 4.597741 2.150615 41 H 4.925264 7.181241 6.338299 9.865985 6.985616 42 H 7.639987 10.041021 9.639103 13.994553 10.647901 43 H 6.488036 8.719365 8.630784 13.625235 9.850593 44 H 3.343494 5.070227 4.941664 9.816858 6.063100 45 H 2.571173 3.922982 3.505260 8.052865 4.428942 46 H 2.756832 4.791377 4.174446 8.554490 5.069063 47 H 2.695189 4.494797 4.396055 9.427225 5.581486 48 H 3.437663 5.711773 5.399366 10.229810 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038560 9.087117 9.049381 7.956415 6.741347 27 C 8.739955 9.658237 9.424165 8.217696 7.125139 28 C 10.121853 11.044156 10.792501 9.567734 8.495599 29 C 10.855166 11.876534 11.753655 10.587233 9.434985 30 C 10.305368 11.424076 11.462462 10.392194 9.154369 31 C 8.942312 10.082132 10.176105 9.154738 7.887659 32 H 8.048671 8.503752 8.213379 7.426244 6.909812 33 H 9.089073 10.063323 10.127746 9.233016 8.166730 34 H 5.156350 6.042680 5.873926 4.757755 3.575216 35 H 6.798058 8.069645 8.394680 7.545850 6.169767 36 H 2.924913 4.245385 5.261086 5.279710 4.283411 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328016 9.131642 8.763882 7.502327 6.511007 42 H 11.934493 12.946279 12.797315 11.611541 10.479495 43 H 11.013010 12.183767 12.307893 11.286794 10.016965 44 H 7.009487 8.170231 8.489794 7.732978 6.498189 45 H 5.364101 6.455542 6.741334 6.028945 4.846397 46 H 6.425881 7.411565 7.280908 6.125755 4.894326 47 H 6.780917 7.934547 8.076214 7.110913 5.798651 48 H 7.825963 8.926842 8.916364 7.805766 6.523894 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465459 6.248038 7.018913 7.073682 33 H 3.043381 3.535402 3.903438 3.882094 3.429765 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065672 36 H 7.287437 8.326979 9.605651 10.008370 9.166588 37 H 8.326561 9.166715 10.530613 11.147794 10.474288 38 H 10.060962 10.677082 12.063209 12.864165 12.365092 39 H 8.193289 8.272397 9.574384 10.688345 10.633555 40 H 5.932014 6.200020 7.550984 8.542353 8.354828 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916489 4.968061 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347712 3.694716 4.801076 5.517395 5.290660 47 H 4.007778 4.731278 5.657185 5.990695 5.435996 48 H 2.667943 3.178252 3.939115 4.281685 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972781 4.165044 0.000000 34 H 4.434555 4.961683 4.921657 0.000000 35 H 2.796336 7.125311 4.721912 3.516436 0.000000 36 H 7.805332 8.858813 8.519204 5.287645 5.201733 37 H 9.092730 8.513598 9.254408 5.685307 6.805159 38 H 11.009574 9.272027 10.903703 7.066660 8.938753 39 H 9.468690 7.461821 9.518633 5.038152 8.088728 40 H 7.144359 6.516298 7.579617 2.784548 5.628410 41 H 3.371823 5.125763 4.123348 3.185476 4.516191 42 H 3.388289 7.777651 4.644100 6.937028 6.028224 43 H 2.134511 7.867193 3.943996 6.556891 4.533770 44 H 2.798988 5.164915 2.695701 3.630447 2.580866 45 H 4.098879 4.603506 3.799226 2.525215 3.094378 46 H 4.288898 7.318337 6.175747 2.625874 3.062902 47 H 4.442380 8.544999 6.759638 3.896191 2.514974 48 H 3.112247 7.776658 5.646719 3.726844 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304988 0.000000 38 H 4.709299 2.464329 0.000000 39 H 6.294109 4.960019 4.302056 0.000000 40 H 4.753331 4.298055 4.959662 2.479334 0.000000 41 H 8.258015 8.867474 10.173477 7.452289 5.538354 42 H 11.070578 12.230882 13.938239 11.673681 9.567548 43 H 9.655058 11.096189 13.091538 11.582439 9.261764 44 H 5.956375 7.008763 8.972785 8.261470 6.070538 45 H 4.828837 5.473666 7.276960 6.600861 4.537998 46 H 5.804527 6.861484 8.438835 6.353911 4.009602 47 H 5.388506 6.969266 8.867936 7.527677 5.133054 48 H 6.710691 8.105670 9.918589 8.071362 5.681027 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965340 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523203 6.480493 6.127450 4.755514 4.377113 47 H 4.896292 6.911278 6.020662 4.916136 4.848291 48 H 3.518215 5.184324 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8987890426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000023 -0.000000 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3176 2671. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000219 -0.000003144 -0.000001318 2 9 -0.000000988 -0.000001289 -0.000000242 3 9 0.000001087 0.000002995 0.000000934 4 8 0.000000438 0.000000848 0.000000323 5 7 -0.000002139 0.000000749 0.000000839 6 7 -0.000001990 0.000001460 0.000001388 7 7 -0.000003056 0.000002130 0.000001796 8 7 0.000000688 -0.000000797 -0.000000779 9 7 0.000001252 0.000001288 0.000000115 10 6 -0.000002626 0.000002248 0.000001637 11 6 -0.000002575 0.000001462 0.000001309 12 6 -0.000001420 -0.000000370 0.000000221 13 6 -0.000000175 -0.000000034 0.000000038 14 6 0.000000616 -0.000001032 -0.000000544 15 6 0.000001881 -0.000000899 -0.000000898 16 6 0.000000296 -0.000001528 -0.000000885 17 6 0.000000005 -0.000002723 -0.000001171 18 6 0.000000333 -0.000001579 -0.000000641 19 6 0.000001250 0.000000622 0.000000101 20 6 0.000000614 -0.000001001 -0.000000481 21 6 0.000000171 -0.000001481 -0.000000647 22 6 0.000000335 -0.000000883 -0.000000486 23 6 0.000000868 0.000000230 -0.000000209 24 6 0.000001367 0.000000688 -0.000000214 25 6 0.000001284 0.000000055 -0.000000328 26 6 0.000000012 0.000000428 0.000000124 27 6 0.000000498 0.000001529 0.000000513 28 6 0.000000559 0.000001935 0.000000644 29 6 0.000000128 0.000001262 0.000000495 30 6 -0.000000410 0.000000150 0.000000187 31 6 -0.000000432 -0.000000297 0.000000016 32 1 -0.000002881 0.000002975 0.000002093 33 1 -0.000002620 0.000000870 0.000001170 34 1 0.000000535 0.000000587 0.000000039 35 1 0.000000158 -0.000001810 -0.000000773 36 1 0.000000048 -0.000003413 -0.000001434 37 1 -0.000000287 -0.000002317 -0.000000909 38 1 0.000000037 -0.000001322 -0.000000570 39 1 0.000001858 0.000001541 0.000000129 40 1 0.000001526 0.000000535 -0.000000244 41 1 0.000000886 0.000002092 0.000000617 42 1 0.000000172 0.000001596 0.000000621 43 1 -0.000000803 -0.000000415 0.000000059 44 1 -0.000001896 -0.000000908 0.000000149 45 1 -0.000001536 -0.000000591 0.000000201 46 1 0.000002325 -0.000000185 -0.000000765 47 1 0.000002368 -0.000001650 -0.000001383 48 1 0.000002018 -0.000000609 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 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 0.000000383 RMS 0.000000075 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 18 104 DE= -2.05D-11 DEPred=-2.55D-12 R= 8.02D+00 Trust test= 8.02D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 Eigenvalues --- 0.00137 0.00272 0.00347 0.00424 0.00699 Eigenvalues --- 0.00756 0.01005 0.01265 0.01407 0.01651 Eigenvalues --- 0.01759 0.01825 0.01927 0.02099 0.02108 Eigenvalues --- 0.02152 0.02161 0.02196 0.02199 0.02205 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02244 Eigenvalues --- 0.02267 0.02268 0.02292 0.02297 0.02416 Eigenvalues --- 0.02491 0.02790 0.03064 0.03691 0.04411 Eigenvalues --- 0.04771 0.04960 0.05128 0.05429 0.05560 Eigenvalues --- 0.05664 0.05953 0.06001 0.06705 0.07082 Eigenvalues --- 0.07949 0.08504 0.08804 0.09468 0.12786 Eigenvalues --- 0.14288 0.15534 0.15911 0.15968 0.15988 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16022 0.16051 0.16244 0.17560 0.17811 Eigenvalues --- 0.19011 0.19747 0.21871 0.21989 0.22060 Eigenvalues --- 0.22900 0.22942 0.23376 0.23656 0.24191 Eigenvalues --- 0.24652 0.24813 0.24850 0.24971 0.25105 Eigenvalues --- 0.25171 0.25633 0.25938 0.26176 0.27211 Eigenvalues --- 0.28536 0.29453 0.30164 0.30494 0.31313 Eigenvalues --- 0.33335 0.33951 0.34412 0.34548 0.34634 Eigenvalues --- 0.34651 0.34737 0.34972 0.35389 0.35490 Eigenvalues --- 0.35511 0.35535 0.35549 0.35594 0.35605 Eigenvalues --- 0.35838 0.36007 0.36208 0.36539 0.37548 Eigenvalues --- 0.39193 0.39492 0.40449 0.42552 0.42695 Eigenvalues --- 0.43093 0.43858 0.45820 0.45927 0.46550 Eigenvalues --- 0.46907 0.47019 0.47102 0.47480 0.47694 Eigenvalues --- 0.48046 0.49352 0.50222 0.50427 0.52732 Eigenvalues --- 0.53162 0.53672 0.54216 0.56113 0.60070 Eigenvalues --- 0.65018 0.68176 1.30222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.50860149D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37447539D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 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0.00000 -3.14137 D85 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.473268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946495 6.664012 2 9 0 -2.012784 10.802628 2.890067 3 9 0 2.348992 9.531871 -0.058553 4 8 0 1.107084 8.410635 4.440552 5 7 0 1.134654 11.169477 5.058021 6 7 0 2.181907 10.899861 5.862978 7 7 0 2.704161 12.552652 4.414245 8 7 0 -0.482825 7.355911 6.490463 9 7 0 3.712397 4.226351 12.040534 10 6 0 3.095864 11.753443 5.441924 11 6 0 1.464720 12.150899 4.199230 12 6 0 -0.086664 10.392494 5.137518 13 6 0 -0.045094 9.172598 4.181969 14 6 0 -1.330093 8.307369 4.365552 15 6 0 -1.303026 7.078770 3.446436 16 6 0 -1.462949 7.860279 5.798191 17 6 0 -2.194780 7.255435 8.035226 18 6 0 -0.875930 7.013134 7.769417 19 6 0 2.938013 4.699510 11.321379 20 6 0 0.107562 6.424893 8.696865 21 6 0 -0.142879 6.373042 10.074340 22 6 0 0.779677 5.805141 10.938680 23 6 0 1.975808 5.286783 10.428243 24 6 0 2.242410 5.340792 9.055909 25 6 0 1.310245 5.907779 8.199577 26 6 0 0.060307 9.664763 2.743497 27 6 0 1.174494 9.354244 1.964877 28 6 0 1.264608 9.844115 0.671038 29 6 0 0.284939 10.642515 0.103252 30 6 0 -0.831515 10.958382 0.871060 31 6 0 -0.921438 10.467667 2.162816 32 1 0 4.075738 11.805738 5.894765 33 1 0 0.778453 12.534923 3.456775 34 1 0 0.975856 7.977028 5.303241 35 1 0 -2.195565 8.927408 4.118243 36 1 0 -2.751334 7.050679 8.937688 37 1 0 -1.056920 6.793937 10.479188 38 1 0 0.584575 5.768120 12.004352 39 1 0 3.171446 4.937895 8.668709 40 1 0 1.505888 5.947163 7.134303 41 1 0 1.965225 8.737805 2.372434 42 1 0 0.398075 11.004603 -0.911446 43 1 0 -1.631135 11.579058 0.484341 44 1 0 -0.934603 11.038088 4.903028 45 1 0 -0.171756 10.052243 6.171082 46 1 0 -0.414827 6.478774 3.655062 47 1 0 -2.190651 6.464203 3.610618 48 1 0 -1.282571 7.385417 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827350 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661091 4.226016 4.800151 0.000000 5 N 5.455143 3.839396 5.507785 2.827231 0.000000 6 N 5.986262 5.142283 6.079790 3.061826 1.348105 7 N 7.641742 5.256925 5.408991 4.439329 2.188829 8 N 2.555538 5.213778 7.459463 2.800426 4.383082 9 N 9.343928 12.639468 13.281390 9.058455 10.178765 10 C 7.259315 5.789154 5.979001 4.016510 2.082004 11 C 6.584675 3.952819 5.076412 3.765065 1.345234 12 C 4.072727 2.988174 5.802779 2.416311 1.449703 13 C 4.022281 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882838 2.440517 3.840072 15 C 3.723126 3.831504 5.624934 2.927587 5.027263 16 C 1.734242 4.173359 7.185163 2.958234 4.271555 17 C 1.717015 6.252069 9.557054 5.015823 5.938738 18 C 2.539576 6.281780 8.832965 4.119065 5.354373 19 C 8.188856 11.525861 12.377460 8.029354 9.183803 20 C 3.984578 7.574915 9.556917 4.801918 6.066893 21 C 4.696792 8.644741 10.902437 6.119948 7.057006 22 C 6.071796 9.876886 11.717099 7.008670 7.967701 23 C 6.755481 10.156649 11.319582 6.809227 8.009552 24 C 6.293521 9.271242 10.032443 5.658128 7.154285 25 C 4.977547 7.949401 9.077982 4.520601 6.130716 26 C 5.240611 2.369372 3.620390 2.355542 2.962332 27 C 6.417436 3.621123 2.346331 2.650266 3.586669 28 C 7.575645 4.072362 1.343759 4.035953 4.584658 29 C 7.801410 3.615453 2.349474 4.946654 5.054645 30 C 6.868298 2.344365 3.607595 4.794837 4.630445 31 C 5.548473 1.353561 4.062747 3.678908 3.619705 32 H 8.064183 6.863274 6.602584 4.738603 3.123291 33 H 6.733456 3.333617 4.882873 4.252713 2.134317 34 H 4.167514 4.768584 5.749076 0.974407 3.205788 35 H 2.834127 2.249061 6.201935 3.358337 4.123156 36 H 2.452945 7.155159 10.634942 6.079564 6.864198 37 H 4.417868 8.635858 11.407914 6.615266 7.303246 38 H 6.771314 10.731390 12.759023 8.029133 8.816392 39 H 7.120632 9.729545 9.896775 5.847976 7.484531 40 H 4.918389 7.346437 8.080726 3.672061 5.632169 41 H 6.582736 4.511761 2.586023 2.262866 3.716887 42 H 8.833868 4.506055 2.588908 5.989595 6.016998 43 H 7.290956 2.556564 4.508561 5.760934 5.360587 44 H 4.095595 2.295632 6.137424 3.359446 2.079209 45 H 3.531129 3.836342 6.740424 2.706482 2.047883 46 H 4.207350 4.672729 5.545361 2.581724 5.135355 47 H 3.480965 4.401450 6.594070 3.918220 5.940726 48 H 4.619054 3.528798 4.881748 3.306427 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.478182 6.440005 0.000000 9 N 9.221732 11.335965 7.628717 0.000000 10 C 1.319548 1.359518 5.765824 10.028902 0.000000 11 C 2.201706 1.320549 5.659911 11.372623 2.088753 12 C 2.435185 3.602514 3.347871 10.005289 3.474669 13 C 3.281579 4.363154 2.970034 10.017042 4.256039 14 C 4.614915 5.856620 2.477575 10.049217 5.711664 15 C 5.708342 6.852560 3.164749 10.351294 6.721962 16 C 4.746391 6.426388 1.301641 8.885746 6.005533 17 C 6.095563 8.072895 2.308068 7.753230 7.412705 18 C 5.300144 7.400033 1.381214 6.860127 6.607791 19 C 8.295192 10.461120 6.488171 1.157901 9.184274 20 C 5.688512 7.914075 2.466489 5.385958 6.922285 21 C 6.605474 8.850417 3.731725 4.830875 7.803682 22 C 7.327017 9.581273 4.877032 3.508206 8.423856 23 C 7.238147 9.459995 5.082547 2.596101 8.242305 24 C 6.411062 8.588898 4.250779 3.508679 7.410220 25 C 5.580357 7.773421 2.869366 4.832234 6.705585 26 C 3.969612 4.256908 4.434585 11.373169 4.567133 27 C 4.312656 4.309188 5.217371 11.586850 4.640870 28 C 5.377013 4.839429 6.565850 12.915741 5.455308 29 C 6.069527 5.299615 7.224104 13.979032 6.134890 30 C 5.831241 5.253271 6.684091 13.810305 6.078587 31 C 4.848581 4.749848 5.348264 12.569637 5.342704 32 H 2.099577 2.151986 6.398149 9.764712 1.080719 33 H 3.230003 2.150678 6.133209 12.301273 3.149908 34 H 3.211046 4.971285 1.980665 8.182136 4.333010 35 H 5.108515 6.102239 3.321220 10.943795 6.143112 36 H 6.971865 8.971937 3.350852 7.706121 8.278047 37 H 6.975529 9.170172 4.068824 5.637081 8.198557 38 H 8.161049 10.398665 5.836386 3.487354 9.230175 39 H 6.663059 8.735178 4.893389 3.488284 7.541190 40 H 5.157760 7.243414 2.520731 5.648095 6.253403 41 H 4.111610 4.389541 4.986055 10.811012 4.449066 42 H 7.006129 6.006452 8.299228 14.989436 6.942920 43 H 6.627996 5.931848 7.431493 14.702423 6.852194 44 H 3.263930 3.971576 4.035155 10.905886 4.128777 45 H 2.520538 4.196358 2.732942 9.136637 3.755409 46 H 5.582466 6.869966 2.968752 9.613715 6.583309 47 H 6.623250 7.853292 3.464869 10.531735 7.699155 48 H 6.029772 6.830704 4.169718 11.309410 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339179 1.550144 0.000000 14 C 4.755142 2.547508 1.559983 0.000000 15 C 5.826973 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956816 2.518862 1.506650 2.483362 17 C 7.216119 4.762563 4.810847 3.914174 4.677974 18 C 6.679933 4.355446 4.268882 3.669823 4.344524 19 C 10.412435 8.933022 8.937484 8.922831 9.255378 20 C 7.406602 5.333717 5.287483 4.936683 5.475794 21 C 8.395530 6.366425 6.524347 6.143399 6.765583 22 C 9.282140 7.446330 7.594284 7.342907 7.879943 23 C 9.283205 7.636351 7.628862 7.537184 7.918813 24 C 8.400577 6.804268 6.608381 6.600212 6.859801 25 C 7.416414 5.607159 5.351370 5.237286 5.549122 26 C 3.205060 2.506498 1.523988 2.531165 3.006685 27 C 3.591357 3.568492 2.536906 3.623830 3.675718 28 C 4.220122 4.698520 3.806953 4.769014 4.684304 29 C 4.521520 5.054150 4.348047 5.121371 5.137975 30 C 4.215627 4.367802 3.843124 4.414514 4.680414 31 C 3.560057 3.090526 2.553853 3.112224 3.643887 32 H 3.132314 4.460524 5.181540 6.618164 7.567671 33 H 1.081516 2.857153 3.536858 4.810827 5.839715 34 H 4.345000 2.644029 1.931056 2.511133 3.073744 35 H 4.878026 2.762764 2.165341 1.093001 2.159957 36 H 8.138817 5.719221 5.868827 4.950113 5.679105 37 H 8.630967 6.513406 6.807112 6.304097 7.042819 38 H 10.120991 8.305950 8.554334 8.274358 8.861082 39 H 8.655437 7.268923 6.957706 7.080563 7.202526 40 H 6.863140 5.126826 4.639531 4.612954 4.771886 41 H 3.903447 3.820201 2.739498 3.875167 3.819338 42 H 5.345160 6.099148 5.430978 6.173196 6.107130 43 H 4.869469 5.044342 4.688180 5.085113 5.397616 44 H 2.736866 1.091228 2.188882 2.811071 4.234808 45 H 3.312192 1.091452 2.178621 2.765189 4.188677 46 H 6.000151 4.197925 2.769661 2.164779 1.091978 47 H 6.785773 4.710590 3.502179 2.169734 1.092029 48 H 5.787997 4.239837 2.811933 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608866 5.702232 0.000000 20 C 3.595713 2.535418 1.474261 4.228057 0.000000 21 C 4.715921 3.024384 2.501950 3.721251 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195760 4.264042 1.438200 2.789858 24 C 5.539876 4.939261 3.765080 2.455089 2.421107 25 C 4.155661 3.758774 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759127 10.320610 6.778022 27 C 4.886955 7.253009 6.586176 10.598145 7.418834 28 C 6.137008 8.538144 7.936204 11.945585 8.800212 29 C 6.574822 8.974271 8.560964 12.969367 9.574445 30 C 5.854364 8.178973 7.946967 12.751157 9.092724 31 C 4.506402 6.813592 6.585579 11.491139 7.752204 32 H 6.800958 8.037800 7.141596 9.013382 7.249254 33 H 5.688445 7.594427 7.199029 11.309704 8.077197 34 H 2.491260 4.247043 3.231134 7.128125 3.831415 35 H 2.120782 4.258903 4.328620 9.803770 5.703574 36 H 3.488815 1.079868 2.209843 6.601412 2.936476 37 H 4.818057 2.735078 2.724640 4.588616 2.160761 38 H 6.861918 5.068617 4.649496 2.673397 3.405637 39 H 6.185291 5.879513 4.636442 2.673570 3.405780 40 H 3.776136 4.027181 2.685651 4.597742 2.150615 41 H 4.925266 7.181245 6.338303 9.865991 6.985622 42 H 7.639987 10.041021 9.639102 13.994552 10.647900 43 H 6.488036 8.719363 8.630778 13.625223 9.850586 44 H 3.343491 5.070224 4.941648 9.816820 6.063075 45 H 2.571173 3.922983 3.505242 8.052824 4.428913 46 H 2.756832 4.791375 4.174455 8.554516 5.069080 47 H 2.695191 4.494800 4.396069 9.427257 5.581509 48 H 3.437664 5.711773 5.399373 10.229829 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038531 9.087090 9.049374 7.956434 6.741371 27 C 8.739933 9.658217 9.424166 8.217723 7.125169 28 C 10.121830 11.044136 10.792503 9.567762 8.495630 29 C 10.855138 11.876508 11.753652 10.587258 9.435013 30 C 10.305335 11.424045 11.462454 10.392213 9.154392 31 C 8.942277 10.082100 10.176094 9.154754 7.887679 32 H 8.048588 8.503662 8.213337 7.426268 6.909851 33 H 9.088993 10.063244 10.127713 9.233038 8.166763 34 H 5.156328 6.042661 5.873922 4.757774 3.575244 35 H 6.798043 8.069633 8.394677 7.545858 6.169777 36 H 2.924928 4.245394 5.261079 5.279694 4.283392 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875590 3.409610 2.155744 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327999 9.131627 8.763888 7.502358 6.511041 42 H 11.934466 12.946254 12.797314 11.611567 10.479523 43 H 11.012974 12.183733 12.307882 11.286810 10.016985 44 H 7.009418 8.170164 8.489759 7.732982 6.498204 45 H 5.364026 6.455470 6.741295 6.028946 4.846412 46 H 6.425906 7.411593 7.280931 6.125770 4.894336 47 H 6.780957 7.934589 8.076244 7.110927 5.798658 48 H 7.825978 8.926860 8.916381 7.805780 6.523905 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535156 5.465443 6.248018 7.018894 7.073666 33 H 3.043406 3.535439 3.903476 3.882123 3.429781 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021418 4.065672 36 H 7.287439 8.326982 9.605653 10.008371 9.166588 37 H 8.326509 9.166672 10.530569 11.147743 10.474232 38 H 10.060921 10.677048 12.063175 12.864124 12.365045 39 H 8.193327 8.272444 9.574433 10.688390 10.633593 40 H 5.932068 6.200079 7.551042 8.542407 8.354878 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034074 45 H 3.457215 4.471214 5.688316 6.113555 5.417251 46 H 3.347719 3.694724 4.801085 5.517405 5.290670 47 H 4.007779 4.731279 5.657186 5.990697 5.435998 48 H 2.667943 3.178249 3.939115 4.281689 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972794 4.165044 0.000000 34 H 4.434555 4.961672 4.921668 0.000000 35 H 2.796336 7.125311 4.721916 3.516441 0.000000 36 H 7.805333 8.858831 8.519198 5.287653 5.201734 37 H 9.092672 8.513476 9.254286 5.685271 6.805133 38 H 11.009526 9.271899 10.903591 7.066630 8.938735 39 H 9.468724 7.461889 9.518693 5.038186 8.088743 40 H 7.144407 6.516401 7.579707 2.784614 5.628431 41 H 3.371822 5.125748 4.123388 3.185477 4.516190 42 H 3.388289 7.777630 4.644127 6.937029 6.028223 43 H 2.134511 7.867177 3.944003 6.556891 4.533771 44 H 2.798985 5.164915 2.695686 3.630442 2.580869 45 H 4.098878 4.603510 3.799219 2.525209 3.094382 46 H 4.288907 7.318332 6.175773 2.625883 3.062902 47 H 4.442382 8.544996 6.759651 3.896201 2.514972 48 H 3.112253 7.776646 5.646741 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305033 0.000000 38 H 4.709317 2.464332 0.000000 39 H 6.294087 4.960020 4.302056 0.000000 40 H 4.753303 4.298054 4.959663 2.479336 0.000000 41 H 8.258019 8.867438 10.173450 7.452340 5.538418 42 H 11.070579 12.230832 13.938198 11.673727 9.567602 43 H 9.655058 11.096129 13.091487 11.582475 9.261811 44 H 5.956376 7.008662 8.972695 8.261498 6.070593 45 H 4.828842 5.473559 7.276866 6.600886 4.538058 46 H 5.804522 6.861509 8.438867 6.353922 4.009598 47 H 5.388506 6.969313 8.867987 7.527682 5.133039 48 H 6.710691 8.105682 9.918608 8.071375 5.681033 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523209 6.480504 6.127460 4.755516 4.377113 47 H 4.896292 6.911280 6.020665 4.916137 4.848293 48 H 3.518210 5.184328 4.622903 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990513314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000086 -0.000000 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2770 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2035 58. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000094 -0.000003024 -0.000001222 2 9 -0.000001092 -0.000001323 -0.000000230 3 9 0.000000976 0.000003030 0.000000990 4 8 0.000000494 0.000000913 0.000000343 5 7 -0.000002712 0.000000888 0.000001010 6 7 -0.000001860 0.000001416 0.000001221 7 7 -0.000003045 0.000001908 0.000001807 8 7 0.000000504 -0.000000949 -0.000000767 9 7 0.000001135 0.000001258 0.000000009 10 6 -0.000002525 0.000002527 0.000001779 11 6 -0.000002566 0.000001107 0.000001191 12 6 -0.000001104 -0.000000253 0.000000180 13 6 -0.000000243 -0.000000101 0.000000182 14 6 0.000000896 -0.000000961 -0.000000566 15 6 0.000001732 -0.000000882 -0.000000910 16 6 0.000000403 -0.000001685 -0.000000630 17 6 0.000000117 -0.000002689 -0.000001091 18 6 0.000000464 -0.000001552 -0.000000763 19 6 0.000001315 0.000000710 0.000000165 20 6 0.000000600 -0.000000934 -0.000000645 21 6 0.000000225 -0.000001583 -0.000000659 22 6 0.000000126 -0.000000858 -0.000000624 23 6 0.000001071 0.000000068 -0.000000148 24 6 0.000001194 0.000000877 -0.000000226 25 6 0.000001344 0.000000138 -0.000000297 26 6 0.000000136 0.000000386 0.000000009 27 6 0.000000534 0.000001436 0.000000607 28 6 0.000000571 0.000001969 0.000000475 29 6 0.000000234 0.000001246 0.000000427 30 6 -0.000000410 0.000000100 0.000000315 31 6 -0.000000466 -0.000000181 -0.000000157 32 1 -0.000002854 0.000002991 0.000002127 33 1 -0.000002566 0.000000948 0.000001123 34 1 0.000000479 0.000000589 0.000000017 35 1 0.000000107 -0.000001727 -0.000000814 36 1 -0.000000031 -0.000003414 -0.000001456 37 1 -0.000000338 -0.000002404 -0.000000865 38 1 -0.000000010 -0.000001403 -0.000000537 39 1 0.000001929 0.000001575 0.000000121 40 1 0.000001599 0.000000578 -0.000000205 41 1 0.000000857 0.000002142 0.000000639 42 1 0.000000174 0.000001574 0.000000644 43 1 -0.000000851 -0.000000428 0.000000073 44 1 -0.000001945 -0.000000931 0.000000177 45 1 -0.000001516 -0.000000629 0.000000206 46 1 0.000002374 -0.000000148 -0.000000750 47 1 0.000002395 -0.000001664 -0.000001385 48 1 0.000002053 -0.000000650 -0.000000894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001290 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 0.000000076 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 18 105 DE= 4.18D-11 DEPred=-5.47D-11 R=-7.64D-01 Trust test=-7.64D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00226 0.00289 0.00364 0.00706 Eigenvalues --- 0.00795 0.01000 0.01266 0.01452 0.01646 Eigenvalues --- 0.01755 0.01825 0.01926 0.02099 0.02107 Eigenvalues --- 0.02152 0.02161 0.02195 0.02198 0.02205 Eigenvalues --- 0.02209 0.02213 0.02227 0.02234 0.02245 Eigenvalues --- 0.02267 0.02269 0.02291 0.02306 0.02415 Eigenvalues --- 0.02491 0.02772 0.03020 0.03694 0.04405 Eigenvalues --- 0.04782 0.04925 0.05165 0.05421 0.05567 Eigenvalues --- 0.05663 0.05996 0.06024 0.06719 0.07100 Eigenvalues --- 0.07964 0.08491 0.08826 0.09482 0.12787 Eigenvalues --- 0.14406 0.15551 0.15950 0.15971 0.15989 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16031 0.16042 0.16250 0.17583 0.17811 Eigenvalues --- 0.19023 0.19798 0.21866 0.21937 0.22042 Eigenvalues --- 0.22787 0.22945 0.23337 0.23679 0.24163 Eigenvalues --- 0.24652 0.24799 0.24905 0.24964 0.25112 Eigenvalues --- 0.25165 0.25707 0.25940 0.26234 0.27040 Eigenvalues --- 0.28667 0.29445 0.30164 0.30480 0.31274 Eigenvalues --- 0.33337 0.33933 0.34454 0.34538 0.34636 Eigenvalues --- 0.34687 0.34729 0.34966 0.35392 0.35491 Eigenvalues --- 0.35509 0.35538 0.35550 0.35595 0.35618 Eigenvalues --- 0.35838 0.36008 0.36218 0.36522 0.37827 Eigenvalues --- 0.39139 0.39377 0.40397 0.42545 0.42723 Eigenvalues --- 0.43062 0.43903 0.45822 0.45971 0.46565 Eigenvalues --- 0.46836 0.47021 0.47148 0.47486 0.47730 Eigenvalues --- 0.48056 0.49337 0.50333 0.50611 0.52819 Eigenvalues --- 0.53154 0.53645 0.54226 0.56111 0.60087 Eigenvalues --- 0.65117 0.68259 1.30217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.41764724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59863 0.40137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92535 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 0.00000 2.13679 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10958 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 -0.00000 0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 A61 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 -0.00000 -0.00000 0.00000 -0.00000 2.12957 A68 2.04670 -0.00000 0.00000 -0.00000 0.00000 2.04670 A69 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 -0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 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-0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.734845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946494 6.664015 2 9 0 -2.012782 10.802634 2.890067 3 9 0 2.348986 9.531858 -0.058555 4 8 0 1.107081 8.410636 4.440555 5 7 0 1.134658 11.169476 5.058022 6 7 0 2.181906 10.899860 5.862985 7 7 0 2.704179 12.552630 4.414237 8 7 0 -0.482828 7.355916 6.490465 9 7 0 3.712405 4.226361 12.040531 10 6 0 3.095872 11.753430 5.441926 11 6 0 1.464736 12.150886 4.199221 12 6 0 -0.086663 10.392498 5.137518 13 6 0 -0.045097 9.172601 4.181971 14 6 0 -1.330097 8.307375 4.365556 15 6 0 -1.303035 7.078777 3.446438 16 6 0 -1.462953 7.860284 5.798194 17 6 0 -2.194784 7.255431 8.035227 18 6 0 -0.875933 7.013134 7.769418 19 6 0 2.938019 4.699519 11.321378 20 6 0 0.107561 6.424894 8.696865 21 6 0 -0.142895 6.373010 10.074336 22 6 0 0.779663 5.805112 10.938675 23 6 0 1.975812 5.286789 10.428242 24 6 0 2.242428 5.340832 9.055912 25 6 0 1.310261 5.907815 8.199581 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174490 9.354238 1.964877 28 6 0 1.264605 9.844107 0.671037 29 6 0 0.284938 10.642510 0.103251 30 6 0 -0.831514 10.958382 0.871059 31 6 0 -0.921438 10.467669 2.162816 32 1 0 4.075745 11.805722 5.894769 33 1 0 0.778475 12.534909 3.456760 34 1 0 0.975851 7.977029 5.303244 35 1 0 -2.195567 8.927418 4.118248 36 1 0 -2.751338 7.050674 8.937688 37 1 0 -1.056949 6.793875 10.479182 38 1 0 0.584549 5.768065 12.004344 39 1 0 3.171477 4.937962 8.668715 40 1 0 1.505916 5.947225 7.134309 41 1 0 1.965219 8.737798 2.372434 42 1 0 0.398074 11.004596 -0.911448 43 1 0 -1.631133 11.579060 0.484340 44 1 0 -0.934600 11.038094 4.903027 45 1 0 -0.171758 10.052248 6.171082 46 1 0 -0.414835 6.478781 3.655060 47 1 0 -2.190660 6.464210 3.610625 48 1 0 -1.282585 7.385423 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827357 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455150 3.839399 5.507790 2.827229 0.000000 6 N 5.986265 5.142286 6.079801 3.061828 1.348105 7 N 7.641749 5.256929 5.408983 4.439316 2.188829 8 N 2.555538 5.213779 7.459461 2.800425 4.383080 9 N 9.343929 12.639467 13.281381 9.058449 10.178755 10 C 7.259319 5.789157 5.979006 4.016504 2.082005 11 C 6.584685 3.952822 5.076403 3.765053 1.345234 12 C 4.072735 2.988174 5.802780 2.416311 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723121 3.831502 5.624931 2.927589 5.027263 16 C 1.734242 4.173361 7.185162 2.958233 4.271555 17 C 1.717015 6.252076 9.557054 5.015823 5.938744 18 C 2.539577 6.281784 8.832963 4.119064 5.354374 19 C 8.188857 11.525860 12.377452 8.029349 9.183794 20 C 3.984578 7.574917 9.556913 4.801915 6.066891 21 C 4.696791 8.644754 10.902443 6.119955 7.057027 22 C 6.071796 9.876896 11.717102 7.008675 7.967717 23 C 6.755482 10.156649 11.319575 6.809222 8.009545 24 C 6.293523 9.271232 10.032425 5.658112 7.154256 25 C 4.977549 7.949390 9.077965 4.520583 6.130685 26 C 5.240614 2.369373 3.620390 2.355542 2.962334 27 C 6.417438 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584662 29 C 7.801413 3.615453 2.349474 4.946654 5.054649 30 C 6.868302 2.344365 3.607595 4.794837 4.630448 31 C 5.548478 1.353561 4.062746 3.678909 3.619708 32 H 8.064185 6.863278 6.602592 4.738598 3.123291 33 H 6.733470 3.333622 4.882855 4.252700 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205787 35 H 2.834129 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155165 10.634941 6.079564 6.864205 37 H 4.417866 8.635881 11.407930 6.615283 7.303287 38 H 6.771312 10.731406 12.759033 8.029143 8.816420 39 H 7.120634 9.729527 9.896747 5.847951 7.484484 40 H 4.918393 7.346417 8.080697 3.672027 5.632114 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833872 4.506055 2.588908 5.989595 6.017001 43 H 7.290962 2.556563 4.508561 5.760934 5.360590 44 H 4.095606 2.295632 6.137425 3.359446 2.079209 45 H 3.531135 3.836341 6.740426 2.706482 2.047883 46 H 4.207347 4.672725 5.545351 2.581723 5.135353 47 H 3.480957 4.401451 6.594068 3.918221 5.940726 48 H 4.619050 3.528794 4.881748 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439998 0.000000 9 N 9.221718 11.335944 7.628717 0.000000 10 C 1.319548 1.359518 5.765818 10.028881 0.000000 11 C 2.201706 1.320549 5.659906 11.372609 2.088753 12 C 2.435184 3.602513 3.347871 10.005286 3.474669 13 C 3.281581 4.363148 2.970033 10.017039 4.256037 14 C 4.614915 5.856615 2.477575 10.049216 5.711661 15 C 5.708344 6.852552 3.164750 10.351297 6.721959 16 C 4.746389 6.426386 1.301641 8.885746 6.005530 17 C 6.095565 8.072900 2.308068 7.753231 7.412708 18 C 5.300142 7.400031 1.381214 6.860128 6.607788 19 C 8.295178 10.461101 6.488171 1.157900 9.184254 20 C 5.688506 7.914068 2.466488 5.385958 6.922277 21 C 6.605494 8.850438 3.731728 4.830876 7.803701 22 C 7.327031 9.581287 4.877033 3.508207 8.423869 23 C 7.238136 9.459980 5.082547 2.596101 8.242288 24 C 6.411025 8.588853 4.250777 3.508679 7.410174 25 C 5.580318 7.773378 2.869362 4.832234 6.705541 26 C 3.969618 4.256903 4.434584 11.373165 4.567135 27 C 4.312665 4.309179 5.217369 11.586843 4.640873 28 C 5.377023 4.839423 6.565848 12.915734 5.455312 29 C 6.069535 5.299612 7.224103 13.979026 6.134896 30 C 5.831248 5.253271 6.684090 13.810301 6.078592 31 C 4.848586 4.749848 5.348264 12.569633 5.342708 32 H 2.099577 2.151986 6.398142 9.764686 1.080719 33 H 3.230004 2.150677 6.133206 12.301261 3.149908 34 H 3.211046 4.971275 1.980662 8.182132 4.333004 35 H 5.108513 6.102236 3.321220 10.943794 6.143109 36 H 6.971867 8.971945 3.350852 7.706124 8.278051 37 H 6.975570 9.170218 4.068829 5.637081 8.198601 38 H 8.161076 10.398697 5.836389 3.487354 9.230204 39 H 6.663002 8.735108 4.893386 3.488283 7.541119 40 H 5.157695 7.243342 2.520725 5.648095 6.253330 41 H 4.111619 4.389529 4.986052 10.811004 4.449066 42 H 7.006137 6.006450 8.299227 14.989430 6.942926 43 H 6.628001 5.931851 7.431493 14.702419 6.852199 44 H 3.263930 3.971579 4.035157 10.905885 4.128779 45 H 2.520536 4.196359 2.732943 9.136635 3.755408 46 H 5.582466 6.869952 2.968755 9.613721 6.583302 47 H 6.623251 7.853286 3.464867 10.531736 7.699151 48 H 6.029779 6.830698 4.169720 11.309414 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956819 2.518862 1.506650 2.483361 17 C 7.216128 4.762571 4.810850 3.914174 4.677970 18 C 6.679935 4.355451 4.268883 3.669823 4.344523 19 C 10.412422 8.933019 8.937481 8.922830 9.255381 20 C 7.406599 5.333719 5.287482 4.936683 5.475795 21 C 8.395552 6.366445 6.524357 6.143402 6.765579 22 C 9.282156 7.446346 7.594291 7.342909 7.879941 23 C 9.283195 7.636349 7.628860 7.537184 7.918816 24 C 8.400541 6.804249 6.608367 6.600209 6.859807 25 C 7.416378 5.607139 5.351355 5.237282 5.549129 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591348 3.568493 2.536906 3.623829 3.675715 28 C 4.220114 4.698522 3.806954 4.769014 4.684301 29 C 4.521515 5.054151 4.348047 5.121371 5.137972 30 C 4.215625 4.367803 3.843125 4.414513 4.680411 31 C 3.560055 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181538 6.618161 7.567669 33 H 1.081516 2.857155 3.536852 4.810824 5.839707 34 H 4.344992 2.644029 1.931056 2.511132 3.073745 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138827 5.719229 5.868830 4.950113 5.679102 37 H 8.631012 6.513442 6.807132 6.304104 7.042813 38 H 10.121022 8.305975 8.554346 8.274362 8.861078 39 H 8.655380 7.268892 6.957685 7.080558 7.202536 40 H 6.863079 5.126787 4.639504 4.612947 4.771898 41 H 3.903435 3.820202 2.739498 3.875166 3.819336 42 H 5.345155 6.099149 5.430978 6.173196 6.107127 43 H 4.869470 5.044342 4.688180 5.085113 5.397613 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236402 5.759128 10.320606 6.778021 27 C 4.886955 7.253010 6.586175 10.598139 7.418831 28 C 6.137008 8.538144 7.936203 11.945579 8.800209 29 C 6.574822 8.974273 8.560964 12.969362 9.574443 30 C 5.854365 8.178976 7.946969 12.751153 9.092723 31 C 4.506404 6.813597 6.585581 11.491137 7.752204 32 H 6.800954 8.037800 7.141591 9.013358 7.249244 33 H 5.688447 7.594440 7.199034 11.309694 8.077197 34 H 2.491258 4.247042 3.231132 7.128121 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818061 2.735072 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027187 2.685653 4.597742 2.150615 41 H 4.925264 7.181244 6.338300 9.865983 6.985617 42 H 7.639988 10.041023 9.639102 13.994546 10.647899 43 H 6.488037 8.719367 8.630780 13.625220 9.850586 44 H 3.343495 5.070235 4.941654 9.816819 6.063079 45 H 2.571174 3.922990 3.505247 8.052823 4.428916 46 H 2.756832 4.791374 4.174456 8.554521 5.069083 47 H 2.695188 4.494792 4.396064 9.427258 5.581506 48 H 3.437663 5.711770 5.399373 10.229833 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038540 9.087097 9.049371 7.956420 6.741357 27 C 8.739940 9.658222 9.424161 8.217706 7.125152 28 C 10.121838 11.044141 10.792498 9.567745 8.495613 29 C 10.855147 11.876515 11.753648 10.587242 9.434998 30 C 10.305345 11.424053 11.462451 10.392199 9.154379 31 C 8.942288 10.082108 10.176092 9.154741 7.887666 32 H 8.048606 8.503674 8.213317 7.426216 6.909802 33 H 9.089017 10.063261 10.127705 9.233007 8.166732 34 H 5.156335 6.042665 5.873919 4.757759 3.575226 35 H 6.798047 8.069635 8.394677 7.545854 6.169773 36 H 2.924923 4.245391 5.261083 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131631 8.763881 7.502340 6.511022 42 H 11.934474 12.946261 12.797310 11.611551 10.479508 43 H 11.012985 12.183741 12.307880 11.286798 10.016973 44 H 7.009440 8.170181 8.489759 7.732966 6.498186 45 H 5.364048 6.455487 6.741295 6.028928 4.846391 46 H 6.425904 7.411593 7.280936 6.125779 4.894346 47 H 6.780945 7.934579 8.076244 7.110935 5.798667 48 H 7.825976 8.926859 8.916384 7.805786 6.523911 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465447 6.248025 7.018901 7.073673 33 H 3.043396 3.535423 3.903459 3.882110 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287441 8.326982 9.605654 10.008374 9.166592 37 H 8.326529 9.166689 10.530586 11.147762 10.474253 38 H 10.060933 10.677058 12.063186 12.864137 12.365059 39 H 8.193305 8.272418 9.574407 10.688365 10.633571 40 H 5.932041 6.200050 7.551014 8.542381 8.354854 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471215 5.688318 6.113555 5.417251 46 H 3.347713 3.694716 4.801076 5.517397 5.290662 47 H 4.007778 4.731277 5.657184 5.990697 5.435999 48 H 2.667943 3.178250 3.939115 4.281687 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961666 4.921659 0.000000 35 H 2.796336 7.125308 4.721916 3.516439 0.000000 36 H 7.805337 8.858832 8.519213 5.287652 5.201735 37 H 9.092694 8.513519 9.254332 5.685286 6.805140 38 H 11.009540 9.271929 10.903623 7.066639 8.938740 39 H 9.468703 7.461809 9.518641 5.038164 8.088737 40 H 7.144384 6.516323 7.579652 2.784578 5.628424 41 H 3.371822 5.125751 4.123370 3.185477 4.516190 42 H 3.388289 7.777638 4.644115 6.937029 6.028225 43 H 2.134511 7.867184 3.944001 6.556891 4.533772 44 H 2.798985 5.164916 2.695694 3.630443 2.580867 45 H 4.098878 4.603509 3.799223 2.525209 3.094378 46 H 4.288900 7.318326 6.175759 2.625883 3.062902 47 H 4.442382 8.544992 6.759647 3.896200 2.514974 48 H 3.112251 7.776649 5.646732 3.726851 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867452 10.173459 7.452313 5.538386 42 H 11.070582 12.230851 13.938211 11.673702 9.567577 43 H 9.655063 11.096150 13.091502 11.582454 9.261789 44 H 5.956387 7.008700 8.972722 8.261470 6.070560 45 H 4.828850 5.473599 7.276893 6.600856 4.538019 46 H 5.804521 6.861504 8.438864 6.353935 4.009615 47 H 5.388497 6.969294 8.867972 7.527697 5.133060 48 H 6.710687 8.105679 9.918606 8.071385 5.681043 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552382 7.168954 6.066298 1.778141 0.000000 46 H 3.523201 6.480495 6.127454 4.755514 4.377113 47 H 4.896290 6.911280 6.020666 4.916137 4.848291 48 H 3.518212 5.184327 4.622898 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993828995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000018 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2571 2486. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000154 -0.000003015 -0.000001308 2 9 -0.000000992 -0.000001354 -0.000000281 3 9 0.000001061 0.000003018 0.000000954 4 8 0.000000482 0.000000888 0.000000217 5 7 -0.000002080 0.000000817 0.000000910 6 7 -0.000001998 0.000001350 0.000001153 7 7 -0.000003099 0.000002250 0.000001846 8 7 0.000000708 -0.000000979 -0.000000515 9 7 0.000001300 0.000001180 0.000000182 10 6 -0.000002701 0.000002290 0.000001792 11 6 -0.000002505 0.000001249 0.000001216 12 6 -0.000001459 -0.000000303 0.000000302 13 6 -0.000000078 0.000000034 0.000000052 14 6 0.000000592 -0.000001198 -0.000000608 15 6 0.000001895 -0.000000853 -0.000000914 16 6 0.000000167 -0.000001490 -0.000000850 17 6 0.000000227 -0.000002690 -0.000001236 18 6 0.000000393 -0.000001607 -0.000000631 19 6 0.000000900 0.000000920 -0.000000235 20 6 0.000000611 -0.000000931 -0.000000663 21 6 0.000000225 -0.000001492 -0.000000666 22 6 0.000000526 -0.000000997 -0.000000571 23 6 0.000001032 0.000000101 -0.000000160 24 6 0.000001316 0.000000692 0.000000089 25 6 0.000001254 0.000000093 -0.000000237 26 6 0.000000013 0.000000416 0.000000160 27 6 0.000000568 0.000001521 0.000000470 28 6 0.000000598 0.000001901 0.000000658 29 6 0.000000119 0.000001260 0.000000466 30 6 -0.000000412 0.000000135 0.000000185 31 6 -0.000000535 -0.000000207 0.000000048 32 1 -0.000002868 0.000003008 0.000002095 33 1 -0.000002620 0.000000862 0.000001138 34 1 0.000000487 0.000000572 0.000000108 35 1 0.000000124 -0.000001769 -0.000000799 36 1 0.000000004 -0.000003417 -0.000001436 37 1 -0.000000328 -0.000002323 -0.000000888 38 1 0.000000007 -0.000001329 -0.000000597 39 1 0.000001807 0.000001556 0.000000107 40 1 0.000001541 0.000000533 -0.000000247 41 1 0.000000892 0.000002108 0.000000627 42 1 0.000000163 0.000001587 0.000000625 43 1 -0.000000805 -0.000000435 0.000000052 44 1 -0.000001900 -0.000000913 0.000000157 45 1 -0.000001506 -0.000000597 0.000000216 46 1 0.000002333 -0.000000188 -0.000000757 47 1 0.000002359 -0.000001646 -0.000001379 48 1 0.000002024 -0.000000610 -0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 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 0.000000302 RMS 0.000000064 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 18 106 DE= -3.09D-11 DEPred=-2.73D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00143 0.00259 0.00356 0.00469 0.00704 Eigenvalues --- 0.00766 0.01009 0.01273 0.01398 0.01649 Eigenvalues --- 0.01767 0.01825 0.01926 0.02099 0.02107 Eigenvalues --- 0.02152 0.02161 0.02197 0.02199 0.02205 Eigenvalues --- 0.02210 0.02213 0.02228 0.02234 0.02244 Eigenvalues --- 0.02266 0.02268 0.02289 0.02298 0.02418 Eigenvalues --- 0.02491 0.02782 0.03012 0.03667 0.04406 Eigenvalues --- 0.04760 0.04959 0.05106 0.05441 0.05570 Eigenvalues --- 0.05662 0.05925 0.06003 0.06712 0.07079 Eigenvalues --- 0.07954 0.08490 0.08791 0.09455 0.12763 Eigenvalues --- 0.14384 0.15523 0.15900 0.15967 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16012 Eigenvalues --- 0.16022 0.16046 0.16232 0.17549 0.17766 Eigenvalues --- 0.19109 0.19646 0.21863 0.21997 0.22057 Eigenvalues --- 0.22935 0.22967 0.23411 0.23662 0.24194 Eigenvalues --- 0.24651 0.24833 0.24890 0.24966 0.25112 Eigenvalues --- 0.25183 0.25636 0.25937 0.26127 0.27326 Eigenvalues --- 0.28606 0.29465 0.30112 0.30512 0.31235 Eigenvalues --- 0.33333 0.33926 0.34452 0.34537 0.34634 Eigenvalues --- 0.34663 0.34744 0.34961 0.35388 0.35491 Eigenvalues --- 0.35503 0.35535 0.35547 0.35588 0.35610 Eigenvalues --- 0.35835 0.36011 0.36188 0.36508 0.37581 Eigenvalues --- 0.39155 0.39376 0.40328 0.42533 0.42662 Eigenvalues --- 0.43103 0.43851 0.45797 0.45921 0.46553 Eigenvalues --- 0.46889 0.47030 0.47159 0.47478 0.47702 Eigenvalues --- 0.48047 0.49367 0.50028 0.50380 0.52793 Eigenvalues --- 0.53174 0.53674 0.54237 0.56082 0.60072 Eigenvalues --- 0.64979 0.68091 1.30109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.14067238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42870396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.659231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.946533 6.664022 2 9 0 -2.012788 10.802614 2.890064 3 9 0 2.349000 9.531886 -0.058550 4 8 0 1.107093 8.410641 4.440554 5 7 0 1.134643 11.169487 5.058015 6 7 0 2.181902 10.899879 5.862967 7 7 0 2.704131 12.552684 4.414242 8 7 0 -0.482823 7.355899 6.490460 9 7 0 3.712380 4.226311 12.040530 10 6 0 3.095847 11.753474 5.441915 11 6 0 1.464695 12.150917 4.199228 12 6 0 -0.086667 10.392493 5.137517 13 6 0 -0.045090 9.172597 4.181969 14 6 0 -1.330084 8.307359 4.365549 15 6 0 -1.303001 7.078756 3.446439 16 6 0 -1.462942 7.860280 5.798191 17 6 0 -2.194768 7.255472 8.035237 18 6 0 -0.875925 7.013141 7.769420 19 6 0 2.937999 4.699478 11.321376 20 6 0 0.107563 6.424890 8.696867 21 6 0 -0.142865 6.373066 10.074345 22 6 0 0.779686 5.805155 10.938683 23 6 0 1.975799 5.286760 10.428241 24 6 0 2.242387 5.340742 9.055903 25 6 0 1.310227 5.907739 8.199573 26 6 0 0.060310 9.664762 2.743497 27 6 0 1.174501 9.354251 1.964878 28 6 0 1.264614 9.844123 0.671040 29 6 0 0.284939 10.642516 0.103253 30 6 0 -0.831517 10.958376 0.871059 31 6 0 -0.921439 10.467660 2.162815 32 1 0 4.075723 11.805779 5.894752 33 1 0 0.778420 12.534935 3.456777 34 1 0 0.975865 7.977030 5.303241 35 1 0 -2.195559 8.927390 4.118232 36 1 0 -2.751319 7.050735 8.937704 37 1 0 -1.056892 6.793989 10.479196 38 1 0 0.584595 5.768155 12.004358 39 1 0 3.171409 4.937816 8.668700 40 1 0 1.505859 5.947102 7.134296 41 1 0 1.965236 8.737818 2.372436 42 1 0 0.398074 11.004605 -0.911445 43 1 0 -1.631141 11.579046 0.484338 44 1 0 -0.934613 11.038079 4.903031 45 1 0 -0.171752 10.052241 6.171082 46 1 0 -0.414803 6.478764 3.655078 47 1 0 -2.190627 6.464187 3.610615 48 1 0 -1.282536 7.385398 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827324 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661085 4.226015 4.800153 0.000000 5 N 5.455111 3.839392 5.507780 2.827233 0.000000 6 N 5.986238 5.142279 6.079778 3.061826 1.348105 7 N 7.641708 5.256918 5.408993 4.439340 2.188828 8 N 2.555538 5.213778 7.459468 2.800433 4.383097 9 N 9.343928 12.639474 13.281403 9.058464 10.178797 10 C 7.259287 5.789148 5.978993 4.016516 2.082004 11 C 6.584639 3.952812 5.076415 3.765074 1.345234 12 C 4.072693 2.988174 5.802778 2.416310 1.449703 13 C 4.022267 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882838 2.440517 3.840074 15 C 3.723147 3.831510 5.624937 2.927582 5.027262 16 C 1.734242 4.173351 7.185164 2.958235 4.271552 17 C 1.717015 6.252050 9.557054 5.015819 5.938715 18 C 2.539577 6.281773 8.832968 4.119067 5.354372 19 C 8.188856 11.525866 12.377472 8.029363 9.183833 20 C 3.984578 7.574913 9.556924 4.801923 6.066905 21 C 4.696792 8.644732 10.902436 6.119943 7.057000 22 C 6.071797 9.876880 11.717099 7.008668 7.967704 23 C 6.755481 10.156652 11.319592 6.809235 8.009578 24 C 6.293521 9.271253 10.032463 5.658147 7.154332 25 C 4.977547 7.949410 9.078001 4.520621 6.130759 26 C 5.240599 2.369372 3.620390 2.355542 2.962327 27 C 6.417430 3.621123 2.346331 2.650267 3.586665 28 C 7.575638 4.072362 1.343759 4.035953 4.584652 29 C 7.801398 3.615453 2.349474 4.946654 5.054638 30 C 6.868281 2.344365 3.607595 4.794837 4.630438 31 C 5.548455 1.353561 4.062747 3.678908 3.619699 32 H 8.064159 6.863268 6.602573 4.738610 3.123291 33 H 6.733414 3.333608 4.882884 4.252722 2.134317 34 H 4.167510 4.768584 5.749077 0.974407 3.205796 35 H 2.834123 2.249059 6.201930 3.358337 4.123159 36 H 2.452945 7.155136 10.634941 6.079560 6.864168 37 H 4.417869 8.635840 11.407904 6.615254 7.303219 38 H 6.771315 10.731380 12.759018 8.029126 8.816383 39 H 7.120631 9.729562 9.896804 5.848003 7.484596 40 H 4.918387 7.346453 8.080755 3.672095 5.632232 41 H 6.582734 4.511761 2.586023 2.262867 3.716885 42 H 8.833857 4.506055 2.588908 5.989595 6.016991 43 H 7.290938 2.556564 4.508560 5.760934 5.360581 44 H 4.095550 2.295635 6.137428 3.359446 2.079209 45 H 3.531097 3.836346 6.740421 2.706477 2.047883 46 H 4.207367 4.672738 5.545376 2.581722 5.135357 47 H 3.481001 4.401450 6.594070 3.918218 5.940726 48 H 4.619074 3.528809 4.881743 3.306415 5.218845 6 7 8 9 10 6 N 0.000000 7 N 2.259047 0.000000 8 N 4.478203 6.440025 0.000000 9 N 9.221776 11.336018 7.628717 0.000000 10 C 1.319547 1.359519 5.765847 10.028958 0.000000 11 C 2.201706 1.320549 5.659926 11.372663 2.088753 12 C 2.435185 3.602514 3.347879 10.005305 3.474669 13 C 3.281578 4.363158 2.970039 10.017051 4.256040 14 C 4.614918 5.856624 2.477574 10.049215 5.711667 15 C 5.708340 6.852564 3.164737 10.351274 6.721963 16 C 4.746393 6.426388 1.301641 8.885746 6.005536 17 C 6.095548 8.072873 2.308068 7.753230 7.412689 18 C 5.300151 7.400037 1.381214 6.860127 6.607799 19 C 8.295233 10.461168 6.488170 1.157901 9.184326 20 C 5.688533 7.914095 2.466488 5.385957 6.922310 21 C 6.605474 8.850415 3.731724 4.830875 7.803683 22 C 7.327026 9.581282 4.877031 3.508205 8.423869 23 C 7.238184 9.460037 5.082547 2.596101 8.242351 24 C 6.411124 8.588966 4.250780 3.508679 7.410293 25 C 5.580413 7.773481 2.869367 4.832234 6.705650 26 C 3.969605 4.256908 4.434588 11.373178 4.567129 27 C 4.312647 4.309190 5.217376 11.586861 4.640865 28 C 5.377002 4.839428 6.565854 12.915752 5.455299 29 C 6.069515 5.299609 7.224107 13.979042 6.134880 30 C 5.831232 5.253263 6.684093 13.810314 6.078577 31 C 4.848574 4.749842 5.348266 12.569645 5.342697 32 H 2.099577 2.151986 6.398175 9.764780 1.080719 33 H 3.230003 2.150678 6.133219 12.301307 3.149908 34 H 3.211054 4.971301 1.980671 8.182143 4.333023 35 H 5.108520 6.102240 3.321222 10.943797 6.143116 36 H 6.971843 8.971906 3.350852 7.706121 8.278022 37 H 6.975506 9.170144 4.068823 5.637081 8.198533 38 H 8.161045 10.398660 5.836385 3.487353 9.230173 39 H 6.663142 8.735272 4.893390 3.488284 7.541290 40 H 5.157840 7.243498 2.520732 5.648096 6.253493 41 H 4.111601 4.389549 4.986061 10.811024 4.449064 42 H 7.006117 6.006445 8.299230 14.989448 6.942908 43 H 6.627987 5.931837 7.431494 14.702431 6.852183 44 H 3.263930 3.971574 4.035157 10.905898 4.128777 45 H 2.520538 4.196356 2.732952 9.136649 3.755407 46 H 5.582465 6.869977 2.968734 9.613687 6.583314 47 H 6.623252 7.853296 3.464859 10.531716 7.699157 48 H 6.029764 6.830703 4.169706 11.309387 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339182 1.550144 0.000000 14 C 4.755144 2.547509 1.559984 0.000000 15 C 5.826976 3.914086 2.550983 1.534589 0.000000 16 C 5.434824 2.956810 2.518860 1.506650 2.483363 17 C 7.216094 4.762538 4.810838 3.914173 4.677984 18 C 6.679933 4.355440 4.268881 3.669822 4.344521 19 C 10.412471 8.933036 8.937492 8.922829 9.255359 20 C 7.406615 5.333720 5.287485 4.936682 5.475785 21 C 8.395523 6.366413 6.524342 6.143397 6.765578 22 C 9.282143 7.446325 7.594282 7.342905 7.879934 23 C 9.283236 7.636362 7.628869 7.537182 7.918796 24 C 8.400630 6.804295 6.608397 6.600212 6.859778 25 C 7.416461 5.607185 5.351386 5.237286 5.549101 26 C 3.205061 2.506498 1.523988 2.531165 3.006689 27 C 3.591361 3.568491 2.536906 3.623831 3.675720 28 C 4.220123 4.698520 3.806953 4.769014 4.684308 29 C 4.521516 5.054149 4.348046 5.121370 5.137980 30 C 4.215621 4.367802 3.843124 4.414513 4.680421 31 C 3.560052 3.090526 2.553852 3.112223 3.643893 32 H 3.132313 4.460524 5.181542 6.618169 7.567672 33 H 1.081516 2.857153 3.536861 4.810827 5.839719 34 H 4.345012 2.644031 1.931057 2.511132 3.073734 35 H 4.878027 2.762769 2.165342 1.093001 2.159957 36 H 8.138783 5.719190 5.868816 4.950113 5.679120 37 H 8.630937 6.513379 6.807099 6.304094 7.042821 38 H 10.120982 8.305937 8.554327 8.274355 8.861076 39 H 8.655511 7.268962 6.957729 7.080563 7.202498 40 H 6.863209 5.126867 4.639558 4.612954 4.771857 41 H 3.903454 3.820200 2.739498 3.875168 3.819338 42 H 5.345156 6.099148 5.430977 6.173195 6.107136 43 H 4.869460 5.044342 4.688179 5.085113 5.397623 44 H 2.736864 1.091228 2.188882 2.811071 4.234810 45 H 3.312191 1.091452 2.178621 2.765194 4.188677 46 H 6.000161 4.197925 2.769664 2.164779 1.091978 47 H 6.785775 4.710590 3.502179 2.169733 1.092029 48 H 5.787997 4.239836 2.811929 2.173124 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608866 5.702232 0.000000 20 C 3.595713 2.535418 1.474261 4.228057 0.000000 21 C 4.715920 3.024385 2.501950 3.721251 1.401016 22 C 5.973071 4.402363 3.774190 2.455054 2.421066 23 C 6.315482 5.195760 4.264042 1.438200 2.789857 24 C 5.539876 4.939261 3.765080 2.455089 2.421107 25 C 4.155661 3.758773 2.487208 3.722256 1.400409 26 C 3.861038 6.236391 5.759126 10.320618 6.778025 27 C 4.886956 7.253006 6.586178 10.598155 7.418839 28 C 6.137008 8.538140 7.936205 11.945595 8.800217 29 C 6.574819 8.974263 8.560963 12.969377 9.574447 30 C 5.854360 8.178961 7.946964 12.751164 9.092725 31 C 4.506397 6.813579 6.585575 11.491146 7.752204 32 H 6.800963 8.037788 7.141608 9.013445 7.249284 33 H 5.688438 7.594398 7.199024 11.309734 8.077205 34 H 2.491261 4.247041 3.231136 7.128132 3.831420 35 H 2.120782 4.258901 4.328621 9.803772 5.703576 36 H 3.488814 1.079868 2.209843 6.601412 2.936476 37 H 4.818056 2.735081 2.724640 4.588616 2.160761 38 H 6.861917 5.068618 4.649496 2.673396 3.405636 39 H 6.185291 5.879512 4.636442 2.673570 3.405780 40 H 3.776136 4.027178 2.685650 4.597742 2.150614 41 H 4.925268 7.181246 6.338307 9.866002 6.985629 42 H 7.639985 10.041013 9.639101 13.994562 10.647903 43 H 6.488031 8.719349 8.630774 13.625230 9.850586 44 H 3.343479 5.070190 4.941635 9.816830 6.063072 45 H 2.571170 3.922956 3.505235 8.052835 4.428914 46 H 2.756830 4.791382 4.174446 8.554488 5.069063 47 H 2.695197 4.494822 4.396072 9.427239 5.581503 48 H 3.437664 5.711784 5.399369 10.229807 6.521296 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386979 0.000000 26 C 8.038525 9.087087 9.049381 7.956450 6.741386 27 C 8.739929 9.658216 9.424175 8.217741 7.125187 28 C 10.121827 11.044135 10.792512 9.567780 8.495647 29 C 10.855133 11.876506 11.753660 10.587274 9.435028 30 C 10.305328 11.424042 11.462460 10.392227 9.154405 31 C 8.942270 10.082095 10.176099 9.154767 7.887691 32 H 8.048594 8.503681 8.213392 7.426352 6.909924 33 H 9.088983 10.063243 10.127738 9.233084 8.166803 34 H 5.156325 6.042660 5.873929 4.757790 3.575263 35 H 6.798044 8.069634 8.394679 7.545861 6.169779 36 H 2.924931 4.245396 5.261080 5.279692 4.283390 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327997 9.131628 8.763898 7.502378 6.511061 42 H 11.934461 12.946252 12.797322 11.611583 10.479538 43 H 11.012966 12.183728 12.307887 11.286824 10.016997 44 H 7.009401 8.170154 8.489765 7.733003 6.498222 45 H 5.364012 6.455462 6.741305 6.028971 4.846436 46 H 6.425893 7.411576 7.280906 6.125738 4.894306 47 H 6.780961 7.934587 8.076229 7.110901 5.798634 48 H 7.825971 8.926849 8.916362 7.805755 6.523883 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394872 2.381559 2.719011 2.393266 1.384746 32 H 5.535152 5.465436 6.248008 7.018881 7.073655 33 H 3.043410 3.535448 3.903484 3.882126 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742729 4.021995 4.969540 5.021413 4.065667 36 H 7.287428 8.326977 9.605648 10.008361 9.166573 37 H 8.326496 9.166660 10.530557 11.147730 10.474217 38 H 10.060913 10.677042 12.063168 12.864117 12.365036 39 H 8.193350 8.272470 9.574460 10.688414 10.633615 40 H 5.932093 6.200108 7.551069 8.542431 8.354899 41 H 2.150733 1.082291 2.146981 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034078 45 H 3.457215 4.471212 5.688315 6.113554 5.417252 46 H 3.347730 3.694738 4.801100 5.517421 5.290684 47 H 4.007779 4.731279 5.657186 5.990697 5.435998 48 H 2.667943 3.178244 3.939113 4.281692 3.911771 31 32 33 34 35 31 C 0.000000 32 H 6.378836 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961686 4.921678 0.000000 35 H 2.796331 7.125316 4.721913 3.516441 0.000000 36 H 7.805317 8.858810 8.519159 5.287650 5.201732 37 H 9.092657 8.513454 9.254254 5.685261 6.805133 38 H 11.009517 9.271902 10.903578 7.066625 8.938737 39 H 9.468745 7.462003 9.518758 5.038209 8.088746 40 H 7.144428 6.516500 7.579766 2.784648 5.628433 41 H 3.371823 5.125744 4.123400 3.185478 4.516188 42 H 3.388289 7.777615 4.644129 6.937029 6.028217 43 H 2.134511 7.867165 3.943996 6.556891 4.533766 44 H 2.798989 5.164914 2.695684 3.630443 2.580873 45 H 4.098879 4.603509 3.799217 2.525208 3.094395 46 H 4.288919 7.318337 6.175785 2.625871 3.062903 47 H 4.442382 8.545000 6.759651 3.896196 2.514968 48 H 3.112261 7.776639 5.646744 3.726831 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305038 0.000000 38 H 4.709321 2.464332 0.000000 39 H 6.294084 4.960020 4.302056 0.000000 40 H 4.753299 4.298054 4.959663 2.479337 0.000000 41 H 8.258019 8.867428 10.173445 7.452369 5.538450 42 H 11.070570 12.230819 13.938191 11.673752 9.567626 43 H 9.655040 11.096113 13.091478 11.582495 9.261830 44 H 5.956335 7.008628 8.972677 8.261531 6.070626 45 H 4.828810 5.473530 7.276851 6.600922 4.538097 46 H 5.804533 6.861504 8.438853 6.353884 4.009559 47 H 5.388534 6.969328 8.867990 7.527646 5.133002 48 H 6.710705 8.105682 9.918600 8.071344 5.681004 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483775 5.965343 4.505846 0.000000 45 H 4.552377 7.168953 6.066301 1.778141 0.000000 46 H 3.523220 6.480520 6.127475 4.755518 4.377110 47 H 4.896292 6.911280 6.020665 4.916137 4.848296 48 H 3.518199 5.184333 4.622914 4.442631 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359463 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990118110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000004 0.000017 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3390 3279. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000003108 -0.000001203 2 9 -0.000001094 -0.000001234 -0.000000209 3 9 0.000001003 0.000003016 0.000000986 4 8 0.000000616 0.000000927 0.000000365 5 7 -0.000002979 0.000000789 0.000001087 6 7 -0.000001873 0.000001508 0.000001316 7 7 -0.000002799 0.000001740 0.000001798 8 7 0.000000454 -0.000000799 -0.000000865 9 7 0.000001133 0.000001275 -0.000000022 10 6 -0.000002454 0.000002722 0.000001621 11 6 -0.000002780 0.000001016 0.000001356 12 6 -0.000000723 -0.000000199 0.000000033 13 6 -0.000000535 -0.000000312 0.000000299 14 6 0.000001106 -0.000000600 -0.000000542 15 6 0.000001510 -0.000000942 -0.000000882 16 6 0.000000606 -0.000001933 -0.000000484 17 6 0.000000017 -0.000002733 -0.000000983 18 6 0.000000461 -0.000001470 -0.000000985 19 6 0.000001285 0.000000710 0.000000164 20 6 0.000000527 -0.000000937 -0.000000558 21 6 0.000000194 -0.000001579 -0.000000562 22 6 0.000000038 -0.000000847 -0.000000636 23 6 0.000001171 0.000000007 -0.000000030 24 6 0.000001119 0.000000956 -0.000000375 25 6 0.000001517 0.000000049 -0.000000374 26 6 0.000000216 0.000000399 -0.000000120 27 6 0.000000516 0.000001392 0.000000744 28 6 0.000000479 0.000002046 0.000000361 29 6 0.000000307 0.000001246 0.000000408 30 6 -0.000000427 0.000000063 0.000000417 31 6 -0.000000459 -0.000000197 -0.000000336 32 1 -0.000002864 0.000002958 0.000002147 33 1 -0.000002566 0.000001063 0.000001082 34 1 0.000000449 0.000000566 -0.000000012 35 1 0.000000152 -0.000001724 -0.000000790 36 1 -0.000000045 -0.000003416 -0.000001416 37 1 -0.000000342 -0.000002401 -0.000000868 38 1 -0.000000037 -0.000001403 -0.000000523 39 1 0.000001962 0.000001586 0.000000108 40 1 0.000001616 0.000000596 -0.000000202 41 1 0.000000840 0.000002149 0.000000650 42 1 0.000000182 0.000001573 0.000000651 43 1 -0.000000870 -0.000000422 0.000000093 44 1 -0.000001998 -0.000000939 0.000000144 45 1 -0.000001607 -0.000000661 0.000000192 46 1 0.000002445 -0.000000144 -0.000000733 47 1 0.000002442 -0.000001667 -0.000001390 48 1 0.000002059 -0.000000683 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000121 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 18 107 DE= 5.91D-11 DEPred=-3.66D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00171 0.00209 0.00292 0.00363 0.00700 Eigenvalues --- 0.00792 0.00998 0.01260 0.01470 0.01643 Eigenvalues --- 0.01763 0.01827 0.01925 0.02097 0.02104 Eigenvalues --- 0.02151 0.02161 0.02196 0.02198 0.02205 Eigenvalues --- 0.02209 0.02213 0.02228 0.02234 0.02244 Eigenvalues --- 0.02266 0.02269 0.02292 0.02310 0.02412 Eigenvalues --- 0.02490 0.02768 0.03009 0.03687 0.04387 Eigenvalues --- 0.04800 0.04909 0.05170 0.05443 0.05553 Eigenvalues --- 0.05662 0.06003 0.06010 0.06671 0.07106 Eigenvalues --- 0.07991 0.08373 0.08829 0.09509 0.12728 Eigenvalues --- 0.14118 0.15577 0.15964 0.15972 0.15983 Eigenvalues --- 0.15991 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16033 0.16046 0.16264 0.17542 0.17788 Eigenvalues --- 0.19027 0.19854 0.21830 0.21944 0.22055 Eigenvalues --- 0.22733 0.22952 0.23330 0.23709 0.24104 Eigenvalues --- 0.24642 0.24787 0.24910 0.24955 0.25103 Eigenvalues --- 0.25151 0.25695 0.25926 0.26295 0.27004 Eigenvalues --- 0.28829 0.29449 0.30138 0.30462 0.31226 Eigenvalues --- 0.33328 0.33878 0.34496 0.34517 0.34634 Eigenvalues --- 0.34692 0.34738 0.34977 0.35391 0.35491 Eigenvalues --- 0.35507 0.35537 0.35550 0.35590 0.35611 Eigenvalues --- 0.35841 0.36010 0.36241 0.36488 0.37773 Eigenvalues --- 0.39018 0.39307 0.40424 0.42539 0.42707 Eigenvalues --- 0.43069 0.43965 0.45825 0.45989 0.46472 Eigenvalues --- 0.46662 0.47013 0.47152 0.47483 0.47751 Eigenvalues --- 0.48045 0.49327 0.50360 0.50724 0.52626 Eigenvalues --- 0.53148 0.53647 0.54252 0.56158 0.60039 Eigenvalues --- 0.65125 0.68130 1.29966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.40959217D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46201 0.53799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45975 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-0.00020 D98 -3.13395 -0.00000 -0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 -0.00000 0.00000 -0.00000 0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.147089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.946510 6.664019 2 9 0 -2.012784 10.802626 2.890064 3 9 0 2.348994 9.531866 -0.058551 4 8 0 1.107087 8.410642 4.440558 5 7 0 1.134649 11.169485 5.058020 6 7 0 2.181902 10.899873 5.862978 7 7 0 2.704156 12.552654 4.414235 8 7 0 -0.482826 7.355910 6.490463 9 7 0 3.712394 4.226335 12.040527 10 6 0 3.095860 11.753453 5.441919 11 6 0 1.464716 12.150901 4.199223 12 6 0 -0.086666 10.392499 5.137518 13 6 0 -0.045094 9.172601 4.181972 14 6 0 -1.330091 8.307370 4.365554 15 6 0 -1.303020 7.078769 3.446441 16 6 0 -1.462948 7.860283 5.798194 17 6 0 -2.194777 7.255447 8.035232 18 6 0 -0.875930 7.013137 7.769419 19 6 0 2.938010 4.699498 11.321375 20 6 0 0.107562 6.424891 8.696865 21 6 0 -0.142881 6.373035 10.074340 22 6 0 0.779674 5.805130 10.938678 23 6 0 1.975807 5.286774 10.428240 24 6 0 2.242409 5.340789 9.055906 25 6 0 1.310245 5.907779 8.199576 26 6 0 0.060308 9.664762 2.743497 27 6 0 1.174496 9.354242 1.964879 28 6 0 1.264610 9.844111 0.671039 29 6 0 0.284940 10.642510 0.103251 30 6 0 -0.831514 10.958377 0.871058 31 6 0 -0.921438 10.467665 2.162814 32 1 0 4.075734 11.805750 5.894759 33 1 0 0.778449 12.534923 3.456766 34 1 0 0.975856 7.977031 5.303245 35 1 0 -2.195563 8.927408 4.118242 36 1 0 -2.751331 7.050697 8.937695 37 1 0 -1.056922 6.793927 10.479189 38 1 0 0.584571 5.768105 12.004350 39 1 0 3.171445 4.937894 8.668706 40 1 0 1.505890 5.947168 7.134302 41 1 0 1.965227 8.737806 2.372438 42 1 0 0.398077 11.004596 -0.911447 43 1 0 -1.631135 11.579051 0.484337 44 1 0 -0.934608 11.038089 4.903028 45 1 0 -0.171758 10.052248 6.171083 46 1 0 -0.414819 6.478778 3.655069 47 1 0 -2.190643 6.464200 3.610625 48 1 0 -1.282565 7.385413 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827346 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455134 3.839395 5.507789 2.827231 0.000000 6 N 5.986255 5.142282 6.079792 3.061827 1.348105 7 N 7.641733 5.256922 5.408985 4.439324 2.188829 8 N 2.555538 5.213780 7.459463 2.800428 4.383090 9 N 9.343928 12.639472 13.281386 9.058454 10.178777 10 C 7.259307 5.789152 5.978999 4.016507 2.082005 11 C 6.584666 3.952815 5.076410 3.765061 1.345234 12 C 4.072718 2.988174 5.802781 2.416310 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723132 3.831505 5.624932 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958234 4.271555 17 C 1.717015 6.252068 9.557053 5.015821 5.938734 18 C 2.539576 6.281781 8.832964 4.119064 5.354376 19 C 8.188856 11.525864 12.377457 8.029353 9.183815 20 C 3.984578 7.574917 9.556915 4.801917 6.066900 21 C 4.696791 8.644746 10.902437 6.119948 7.057016 22 C 6.071796 9.876891 11.717098 7.008670 7.967713 23 C 6.755481 10.156652 11.319579 6.809226 8.009563 24 C 6.293521 9.271243 10.032438 5.658126 7.154294 25 C 4.977548 7.949400 9.077977 4.520599 6.130722 26 C 5.240609 2.369373 3.620390 2.355542 2.962332 27 C 6.417435 3.621123 2.346331 2.650266 3.586672 28 C 7.575644 4.072362 1.343759 4.035953 4.584660 29 C 7.801408 3.615453 2.349474 4.946654 5.054646 30 C 6.868295 2.344365 3.607594 4.794837 4.630445 31 C 5.548470 1.353561 4.062746 3.678909 3.619704 32 H 8.064175 6.863272 6.602582 4.738600 3.123292 33 H 6.733448 3.333614 4.882870 4.252710 2.134318 34 H 4.167511 4.768584 5.749076 0.974407 3.205794 35 H 2.834128 2.249061 6.201933 3.358337 4.123154 36 H 2.452945 7.155157 10.634941 6.079562 6.864192 37 H 4.417867 8.635865 11.407916 6.615268 7.303257 38 H 6.771313 10.731396 12.759023 8.029133 8.816405 39 H 7.120632 9.729544 9.896769 5.847973 7.484539 40 H 4.918390 7.346434 8.080719 3.672057 5.632172 41 H 6.582735 4.511761 2.586023 2.262866 3.716890 42 H 8.833867 4.506055 2.588907 5.989595 6.016998 43 H 7.290954 2.556563 4.508561 5.760934 5.360586 44 H 4.095583 2.295633 6.137428 3.359446 2.079209 45 H 3.531120 3.836343 6.740425 2.706479 2.047883 46 H 4.207356 4.672729 5.545357 2.581722 5.135354 47 H 3.480974 4.401452 6.594068 3.918220 5.940726 48 H 4.619060 3.528800 4.881746 3.306429 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478191 6.440010 0.000000 9 N 9.221748 11.335981 7.628717 0.000000 10 C 1.319548 1.359518 5.765832 10.028920 0.000000 11 C 2.201706 1.320549 5.659916 11.372637 2.088753 12 C 2.435184 3.602513 3.347876 10.005297 3.474669 13 C 3.281579 4.363150 2.970036 10.017043 4.256037 14 C 4.614916 5.856617 2.477574 10.049215 5.711662 15 C 5.708342 6.852555 3.164743 10.351284 6.721959 16 C 4.746392 6.426387 1.301641 8.885745 6.005533 17 C 6.095560 8.072891 2.308068 7.753230 7.412703 18 C 5.300149 7.400036 1.381214 6.860127 6.607795 19 C 8.295207 10.461134 6.488170 1.157900 9.184290 20 C 5.688521 7.914083 2.466488 5.385957 6.922295 21 C 6.605487 8.850430 3.731726 4.830875 7.803695 22 C 7.327031 9.581287 4.877032 3.508206 8.423871 23 C 7.238161 9.460009 5.082547 2.596100 8.242320 24 C 6.411074 8.588907 4.250778 3.508679 7.410232 25 C 5.580366 7.773427 2.869364 4.832233 6.705594 26 C 3.969612 4.256902 4.434586 11.373170 4.567130 27 C 4.312658 4.309182 5.217371 11.586848 4.640868 28 C 5.377014 4.839423 6.565849 12.915739 5.455305 29 C 6.069527 5.299608 7.224105 13.979031 6.134887 30 C 5.831241 5.253265 6.684091 13.810306 6.078584 31 C 4.848580 4.749843 5.348266 12.569638 5.342701 32 H 2.099577 2.151986 6.398157 9.764733 1.080719 33 H 3.230004 2.150677 6.133214 12.301285 3.149908 34 H 3.211052 4.971286 1.980665 8.182135 4.333013 35 H 5.108515 6.102235 3.321221 10.943794 6.143110 36 H 6.971860 8.971932 3.350852 7.706122 8.278043 37 H 6.975542 9.170186 4.068826 5.637081 8.198571 38 H 8.161064 10.398682 5.836386 3.487354 9.230192 39 H 6.663071 8.735185 4.893388 3.488283 7.541201 40 H 5.157766 7.243415 2.520729 5.648095 6.253408 41 H 4.111612 4.389535 4.986054 10.811009 4.449064 42 H 7.006128 6.006445 8.299228 14.989435 6.942916 43 H 6.627995 5.931842 7.431493 14.702424 6.852190 44 H 3.263931 3.971578 4.035158 10.905893 4.128779 45 H 2.520538 4.196359 2.732948 9.136644 3.755409 46 H 5.582464 6.869958 2.968745 9.613703 6.583304 47 H 6.623250 7.853288 3.464860 10.531721 7.699152 48 H 6.029774 6.830699 4.169713 11.309400 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826969 3.914085 2.550983 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483362 17 C 7.216116 4.762559 4.810845 3.914174 4.677975 18 C 6.679936 4.355448 4.268882 3.669823 4.344520 19 C 10.412447 8.933029 8.937485 8.922829 9.255369 20 C 7.406608 5.333722 5.287483 4.936682 5.475788 21 C 8.395541 6.366432 6.524349 6.143399 6.765577 22 C 9.282152 7.446338 7.594286 7.342906 7.879936 23 C 9.283216 7.636357 7.628863 7.537182 7.918805 24 C 8.400584 6.804273 6.608380 6.600209 6.859792 25 C 7.416418 5.607162 5.351369 5.237283 5.549114 26 C 3.205056 2.506499 1.523988 2.531164 3.006685 27 C 3.591354 3.568493 2.536906 3.623829 3.675716 28 C 4.220119 4.698522 3.806954 4.769013 4.684303 29 C 4.521515 5.054151 4.348047 5.121370 5.137974 30 C 4.215622 4.367803 3.843125 4.414513 4.680414 31 C 3.560052 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460524 5.181538 6.618163 7.567669 33 H 1.081516 2.857155 3.536856 4.810825 5.839712 34 H 4.345002 2.644031 1.931056 2.511131 3.073739 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138811 5.719215 5.868825 4.950113 5.679108 37 H 8.630979 6.513414 6.807116 6.304099 7.042815 38 H 10.121005 8.305959 8.554337 8.274358 8.861075 39 H 8.655443 7.268927 6.957705 7.080559 7.202516 40 H 6.863140 5.126826 4.639528 4.612950 4.771878 41 H 3.903444 3.820202 2.739498 3.875166 3.819335 42 H 5.345155 6.099149 5.430978 6.173195 6.107130 43 H 4.869464 5.044342 4.688180 5.085113 5.397616 44 H 2.736868 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000145 4.197922 2.769659 2.164778 1.091979 47 H 6.785770 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715921 3.024383 2.501949 3.721251 1.401016 22 C 5.973072 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758776 2.487209 3.722256 1.400410 26 C 3.861040 6.236398 5.759127 10.320610 6.778023 27 C 4.886955 7.253008 6.586175 10.598143 7.418833 28 C 6.137008 8.538142 7.936203 11.945583 8.800211 29 C 6.574821 8.974270 8.560964 12.969367 9.574444 30 C 5.854363 8.178971 7.946967 12.751157 9.092724 31 C 4.506402 6.813591 6.585579 11.491141 7.752205 32 H 6.800959 8.037798 7.141601 9.013401 7.249264 33 H 5.688444 7.594425 7.199032 11.309715 8.077204 34 H 2.491259 4.247040 3.231133 7.128125 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818059 2.735076 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405636 39 H 6.185289 5.879514 4.636442 2.673570 3.405780 40 H 3.776135 4.027183 2.685652 4.597741 2.150615 41 H 4.925265 7.181244 6.338301 9.865988 6.985619 42 H 7.639987 10.041020 9.639102 13.994551 10.647900 43 H 6.488035 8.719361 8.630778 13.625224 9.850587 44 H 3.343488 5.070217 4.941648 9.816826 6.063078 45 H 2.571173 3.922978 3.505244 8.052832 4.428918 46 H 2.756832 4.791378 4.174451 8.554504 5.069073 47 H 2.695190 4.494802 4.396064 9.427244 5.581500 48 H 3.437664 5.711775 5.399370 10.229820 6.521301 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038533 9.087092 9.049375 7.956432 6.741369 27 C 8.739933 9.658217 9.424164 8.217719 7.125166 28 C 10.121831 11.044136 10.792501 9.567758 8.495626 29 C 10.855140 11.876510 11.753652 10.587255 9.435010 30 C 10.305338 11.424048 11.462455 10.392211 9.154390 31 C 8.942281 10.082103 10.176095 9.154753 7.887678 32 H 8.048603 8.503680 8.213354 7.426282 6.909861 33 H 9.089004 10.063256 10.127723 9.233045 8.166767 34 H 5.156328 6.042661 5.873922 4.757772 3.575242 35 H 6.798046 8.069634 8.394677 7.545857 6.169776 36 H 2.924927 4.245393 5.261081 5.279696 4.283395 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327998 9.131626 8.763885 7.502353 6.511036 42 H 11.934467 12.946255 12.797313 11.611563 10.479520 43 H 11.012977 12.183736 12.307883 11.286809 10.016983 44 H 7.009424 8.170171 8.489764 7.732985 6.498205 45 H 5.364034 6.455478 6.741302 6.028951 4.846415 46 H 6.425898 7.411584 7.280921 6.125759 4.894326 47 H 6.780948 7.934578 8.076232 7.110914 5.798646 48 H 7.825973 8.926854 8.916373 7.805771 6.523897 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535154 5.465440 6.248015 7.018890 7.073663 33 H 3.043403 3.535436 3.903472 3.882118 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021417 4.065670 36 H 7.287437 8.326980 9.605652 10.008370 9.166586 37 H 8.326513 9.166674 10.530572 11.147748 10.474237 38 H 10.060923 10.677049 12.063176 12.864127 12.365049 39 H 8.193324 8.272439 9.574428 10.688385 10.633590 40 H 5.932064 6.200074 7.551036 8.542402 8.354873 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989534 4.916490 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347717 3.694720 4.801081 5.517403 5.290668 47 H 4.007779 4.731277 5.657184 5.990697 5.435999 48 H 2.667944 3.178248 3.939114 4.281689 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378841 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961676 4.921670 0.000000 35 H 2.796334 7.125309 4.721913 3.516439 0.000000 36 H 7.805331 8.858826 8.519194 5.287650 5.201735 37 H 9.092678 8.513491 9.254299 5.685272 6.805137 38 H 11.009530 9.271919 10.903605 7.066631 8.938738 39 H 9.468722 7.461902 9.518698 5.038184 8.088740 40 H 7.144404 6.516407 7.579707 2.784610 5.628428 41 H 3.371822 5.125746 4.123385 3.185477 4.516188 42 H 3.388289 7.777626 4.644123 6.937029 6.028222 43 H 2.134511 7.867173 3.943998 6.556891 4.533769 44 H 2.798987 5.164916 2.695691 3.630444 2.580867 45 H 4.098879 4.603511 3.799221 2.525210 3.094383 46 H 4.288905 7.318327 6.175768 2.625876 3.062902 47 H 4.442383 8.544994 6.759649 3.896195 2.514974 48 H 3.112255 7.776644 5.646738 3.726843 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305028 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753307 4.298055 4.959663 2.479336 0.000000 41 H 8.258018 8.867438 10.173449 7.452335 5.538412 42 H 11.070578 12.230836 13.938201 11.673722 9.567597 43 H 9.655056 11.096135 13.091492 11.582472 9.261807 44 H 5.956368 7.008669 8.972703 8.261500 6.070592 45 H 4.828835 5.473568 7.276876 6.600890 4.538059 46 H 5.804526 6.861504 8.438858 6.353910 4.009588 47 H 5.388509 6.969306 8.867975 7.527668 5.133028 48 H 6.710693 8.105680 9.918603 8.071365 5.681024 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523204 6.480501 6.127459 4.755513 4.377110 47 H 4.896289 6.911281 6.020667 4.916136 4.848292 48 H 3.518208 5.184329 4.622904 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991735202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2566. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3130 1478. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 -0.000002988 -0.000001267 2 9 -0.000000996 -0.000001346 -0.000000271 3 9 0.000001081 0.000003019 0.000000955 4 8 0.000000454 0.000000895 0.000000229 5 7 -0.000002046 0.000000774 0.000000851 6 7 -0.000001993 0.000001360 0.000001229 7 7 -0.000003097 0.000002267 0.000001822 8 7 0.000000672 -0.000001068 -0.000000578 9 7 0.000001237 0.000001221 0.000000125 10 6 -0.000002713 0.000002268 0.000001786 11 6 -0.000002517 0.000001325 0.000001211 12 6 -0.000001498 -0.000000302 0.000000290 13 6 -0.000000064 -0.000000011 0.000000015 14 6 0.000000538 -0.000001170 -0.000000636 15 6 0.000001908 -0.000000874 -0.000000934 16 6 0.000000281 -0.000001484 -0.000000890 17 6 0.000000252 -0.000002676 -0.000001222 18 6 0.000000388 -0.000001607 -0.000000564 19 6 0.000001412 0.000000587 0.000000242 20 6 0.000000636 -0.000000962 -0.000000623 21 6 0.000000187 -0.000001453 -0.000000798 22 6 0.000000132 -0.000000815 -0.000000422 23 6 0.000000871 0.000000210 -0.000000318 24 6 0.000001405 0.000000685 -0.000000332 25 6 0.000001079 0.000000181 -0.000000269 26 6 0.000000004 0.000000422 0.000000181 27 6 0.000000530 0.000001557 0.000000486 28 6 0.000000600 0.000001909 0.000000656 29 6 0.000000107 0.000001249 0.000000500 30 6 -0.000000427 0.000000138 0.000000157 31 6 -0.000000478 -0.000000243 0.000000056 32 1 -0.000002878 0.000003004 0.000002101 33 1 -0.000002624 0.000000837 0.000001155 34 1 0.000000509 0.000000571 0.000000105 35 1 0.000000137 -0.000001775 -0.000000780 36 1 0.000000018 -0.000003369 -0.000001449 37 1 -0.000000271 -0.000002345 -0.000000891 38 1 0.000000040 -0.000001348 -0.000000532 39 1 0.000001873 0.000001518 0.000000129 40 1 0.000001556 0.000000526 -0.000000203 41 1 0.000000901 0.000002105 0.000000621 42 1 0.000000163 0.000001593 0.000000616 43 1 -0.000000803 -0.000000437 0.000000045 44 1 -0.000001885 -0.000000914 0.000000164 45 1 -0.000001509 -0.000000599 0.000000208 46 1 0.000002327 -0.000000191 -0.000000751 47 1 0.000002357 -0.000001643 -0.000001376 48 1 0.000002015 -0.000000602 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003369 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000092 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 18 108 DE= 5.91D-12 DEPred=-5.15D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00129 0.00239 0.00350 0.00474 0.00706 Eigenvalues --- 0.00832 0.01033 0.01277 0.01396 0.01648 Eigenvalues --- 0.01769 0.01824 0.01924 0.02100 0.02113 Eigenvalues --- 0.02153 0.02161 0.02197 0.02199 0.02203 Eigenvalues --- 0.02212 0.02215 0.02228 0.02234 0.02243 Eigenvalues --- 0.02267 0.02268 0.02287 0.02300 0.02421 Eigenvalues --- 0.02491 0.02779 0.03008 0.03681 0.04412 Eigenvalues --- 0.04739 0.04985 0.05134 0.05463 0.05597 Eigenvalues --- 0.05662 0.05884 0.06033 0.06739 0.07068 Eigenvalues --- 0.07970 0.08330 0.08785 0.09465 0.12739 Eigenvalues --- 0.14642 0.15520 0.15905 0.15967 0.15987 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16022 0.16039 0.16228 0.17614 0.17747 Eigenvalues --- 0.19175 0.19669 0.21821 0.22007 0.22028 Eigenvalues --- 0.22926 0.23014 0.23569 0.23753 0.24181 Eigenvalues --- 0.24645 0.24870 0.24918 0.24978 0.25098 Eigenvalues --- 0.25269 0.25686 0.25934 0.26178 0.27156 Eigenvalues --- 0.28858 0.29561 0.30193 0.30509 0.31230 Eigenvalues --- 0.33330 0.33969 0.34444 0.34538 0.34632 Eigenvalues --- 0.34659 0.34739 0.34953 0.35385 0.35490 Eigenvalues --- 0.35506 0.35532 0.35545 0.35586 0.35620 Eigenvalues --- 0.35834 0.36025 0.36211 0.36477 0.37494 Eigenvalues --- 0.39212 0.39296 0.40342 0.42553 0.42805 Eigenvalues --- 0.43037 0.43840 0.45783 0.45881 0.46515 Eigenvalues --- 0.46884 0.47059 0.47237 0.47483 0.47709 Eigenvalues --- 0.48034 0.49416 0.49924 0.50380 0.52946 Eigenvalues --- 0.53182 0.53671 0.54309 0.56068 0.60101 Eigenvalues --- 0.64996 0.68126 1.30040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.65656094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54907 0.45093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45975 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 -0.00000 -0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 0.00000 2.13679 A41 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10958 A44 2.24737 -0.00000 -0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 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 0.000015 0.000004 NO Predicted change in Energy=-1.926204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.946542 6.664030 2 9 0 -2.012787 10.802617 2.890057 3 9 0 2.349002 9.531868 -0.058547 4 8 0 1.107091 8.410649 4.440562 5 7 0 1.134640 11.169495 5.058017 6 7 0 2.181894 10.899891 5.862977 7 7 0 2.704140 12.552672 4.414231 8 7 0 -0.482825 7.355904 6.490463 9 7 0 3.712384 4.226301 12.040519 10 6 0 3.095847 11.753475 5.441917 11 6 0 1.464702 12.150911 4.199218 12 6 0 -0.086671 10.392502 5.137516 13 6 0 -0.045092 9.172603 4.181972 14 6 0 -1.330087 8.307368 4.365555 15 6 0 -1.303007 7.078762 3.446447 16 6 0 -1.462945 7.860287 5.798196 17 6 0 -2.194768 7.255477 8.035243 18 6 0 -0.875926 7.013145 7.769423 19 6 0 2.938003 4.699471 11.321368 20 6 0 0.107563 6.424890 8.696867 21 6 0 -0.142875 6.373038 10.074342 22 6 0 0.779677 5.805126 10.938678 23 6 0 1.975802 5.286756 10.428236 24 6 0 2.242400 5.340766 9.055901 25 6 0 1.310238 5.907765 8.199574 26 6 0 0.060310 9.664761 2.743497 27 6 0 1.174500 9.354244 1.964881 28 6 0 1.264615 9.844110 0.671041 29 6 0 0.284943 10.642504 0.103249 30 6 0 -0.831514 10.958368 0.871053 31 6 0 -0.921438 10.467658 2.162810 32 1 0 4.075721 11.805779 5.894758 33 1 0 0.778434 12.534927 3.456759 34 1 0 0.975858 7.977035 5.303247 35 1 0 -2.195560 8.927400 4.118238 36 1 0 -2.751319 7.050740 8.937711 37 1 0 -1.056910 6.793941 10.479194 38 1 0 0.584578 5.768104 12.004351 39 1 0 3.171430 4.937860 8.668698 40 1 0 1.505879 5.947149 7.134299 41 1 0 1.965234 8.737812 2.372443 42 1 0 0.398080 11.004588 -0.911450 43 1 0 -1.631137 11.579038 0.484329 44 1 0 -0.934616 11.038088 4.903025 45 1 0 -0.171760 10.052253 6.171081 46 1 0 -0.414805 6.478775 3.655081 47 1 0 -2.190629 6.464191 3.610630 48 1 0 -1.282549 7.385402 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827333 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661085 4.226016 4.800153 0.000000 5 N 5.455111 3.839394 5.507787 2.827232 0.000000 6 N 5.986234 5.142282 6.079791 3.061828 1.348105 7 N 7.641709 5.256919 5.408985 4.439326 2.188829 8 N 2.555538 5.213783 7.459464 2.800430 4.383100 9 N 9.343929 12.639480 13.281388 9.058458 10.178804 10 C 7.259285 5.789150 5.978998 4.016509 2.082005 11 C 6.584643 3.952813 5.076409 3.765062 1.345234 12 C 4.072696 2.988174 5.802781 2.416310 1.449703 13 C 4.022269 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723146 3.831507 5.624934 2.927586 5.027263 16 C 1.734242 4.173356 7.185163 2.958234 4.271553 17 C 1.717015 6.252060 9.557052 5.015817 5.938718 18 C 2.539576 6.281780 8.832964 4.119064 5.354376 19 C 8.188856 11.525872 12.377458 8.029357 9.183839 20 C 3.984578 7.574920 9.556916 4.801918 6.066910 21 C 4.696791 8.644749 10.902436 6.119947 7.057022 22 C 6.071796 9.876895 11.717097 7.008670 7.967724 23 C 6.755481 10.156658 11.319580 6.809229 8.009583 24 C 6.293521 9.271249 10.032441 5.658132 7.154320 25 C 4.977548 7.949405 9.077980 4.520605 6.130744 26 C 5.240602 2.369373 3.620390 2.355542 2.962332 27 C 6.417431 3.621123 2.346331 2.650267 3.586671 28 C 7.575640 4.072362 1.343759 4.035954 4.584659 29 C 7.801403 3.615453 2.349474 4.946655 5.054644 30 C 6.868288 2.344365 3.607594 4.794837 4.630443 31 C 5.548461 1.353561 4.062746 3.678909 3.619703 32 H 8.064154 6.863271 6.602581 4.738603 3.123291 33 H 6.733424 3.333611 4.882870 4.252712 2.134318 34 H 4.167506 4.768584 5.749076 0.974407 3.205800 35 H 2.834126 2.249060 6.201932 3.358337 4.123155 36 H 2.452945 7.155146 10.634939 6.079558 6.864171 37 H 4.417867 8.635866 11.407913 6.615264 7.303255 38 H 6.771313 10.731401 12.759021 8.029132 8.816414 39 H 7.120632 9.729551 9.896773 5.847982 7.484572 40 H 4.918390 7.346439 8.080724 3.672067 5.632199 41 H 6.582733 4.511761 2.586023 2.262866 3.716890 42 H 8.833862 4.506055 2.588907 5.989596 6.016997 43 H 7.290945 2.556563 4.508561 5.760934 5.360584 44 H 4.095555 2.295635 6.137430 3.359446 2.079209 45 H 3.531095 3.836345 6.740424 2.706477 2.047883 46 H 4.207370 4.672731 5.545362 2.581721 5.135354 47 H 3.480997 4.401453 6.594070 3.918219 5.940726 48 H 4.619072 3.528804 4.881747 3.306426 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478204 6.440022 0.000000 9 N 9.221781 11.336017 7.628717 0.000000 10 C 1.319548 1.359518 5.765845 10.028959 0.000000 11 C 2.201706 1.320549 5.659926 11.372666 2.088753 12 C 2.435184 3.602513 3.347885 10.005314 3.474669 13 C 3.281580 4.363151 2.970039 10.017050 4.256038 14 C 4.614917 5.856617 2.477573 10.049213 5.711663 15 C 5.708343 6.852556 3.164734 10.351269 6.721961 16 C 4.746392 6.426385 1.301641 8.885746 6.005533 17 C 6.095545 8.072875 2.308068 7.753231 7.412687 18 C 5.300151 7.400037 1.381214 6.860127 6.607798 19 C 8.295237 10.461167 6.488170 1.157900 9.184326 20 C 5.688534 7.914095 2.466488 5.385958 6.922308 21 C 6.605494 8.850437 3.731726 4.830876 7.803703 22 C 7.327045 9.581302 4.877032 3.508207 8.423887 23 C 7.238187 9.460036 5.082547 2.596101 8.242350 24 C 6.411108 8.588941 4.250777 3.508679 7.410269 25 C 5.580394 7.773454 2.869363 4.832234 6.705624 26 C 3.969612 4.256902 4.434588 11.373175 4.567130 27 C 4.312657 4.309182 5.217373 11.586852 4.640868 28 C 5.377013 4.839422 6.565851 12.915742 5.455304 29 C 6.069525 5.299606 7.224106 13.979035 6.134885 30 C 5.831239 5.253262 6.684093 13.810312 6.078582 31 C 4.848580 4.749841 5.348268 12.569645 5.342700 32 H 2.099577 2.151986 6.398171 9.764778 1.080719 33 H 3.230004 2.150677 6.133222 12.301312 3.149908 34 H 3.211061 4.971294 1.980667 8.182140 4.333022 35 H 5.108517 6.102235 3.321222 10.943796 6.143111 36 H 6.971840 8.971910 3.350852 7.706123 8.278021 37 H 6.975540 9.170184 4.068827 5.637081 8.198569 38 H 8.161075 10.398694 5.836387 3.487354 9.230204 39 H 6.663113 8.735229 4.893386 3.488283 7.541249 40 H 5.157801 7.243448 2.520726 5.648095 6.253445 41 H 4.111612 4.389537 4.986056 10.811011 4.449065 42 H 7.006127 6.006443 8.299229 14.989439 6.942914 43 H 6.627993 5.931839 7.431495 14.702431 6.852188 44 H 3.263930 3.971578 4.035164 10.905910 4.128779 45 H 2.520537 4.196358 2.732959 9.136662 3.755409 46 H 5.582465 6.869960 2.968733 9.613683 6.583306 47 H 6.623252 7.853289 3.464850 10.531702 7.699153 48 H 6.029774 6.830700 4.169705 11.309384 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826969 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956813 2.518861 1.506650 2.483362 17 C 7.216100 4.762544 4.810839 3.914174 4.677982 18 C 6.679937 4.355447 4.268882 3.669822 4.344517 19 C 10.412474 8.933045 8.937491 8.922827 9.255354 20 C 7.406618 5.333728 5.287485 4.936681 5.475780 21 C 8.395547 6.366436 6.524350 6.143399 6.765571 22 C 9.282165 7.446346 7.594289 7.342906 7.879927 23 C 9.283239 7.636371 7.628868 7.537181 7.918792 24 C 8.400611 6.804289 6.608387 6.600207 6.859776 25 C 7.416441 5.607176 5.351375 5.237281 5.549100 26 C 3.205056 2.506499 1.523988 2.531164 3.006686 27 C 3.591354 3.568493 2.536906 3.623829 3.675717 28 C 4.220118 4.698522 3.806954 4.769014 4.684305 29 C 4.521514 5.054151 4.348047 5.121370 5.137977 30 C 4.215620 4.367803 3.843124 4.414513 4.680417 31 C 3.560051 3.090527 2.553853 3.112223 3.643890 32 H 3.132314 4.460524 5.181539 6.618164 7.567670 33 H 1.081516 2.857155 3.536856 4.810824 5.839712 34 H 4.345008 2.644035 1.931057 2.511129 3.073732 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138790 5.719196 5.868817 4.950113 5.679117 37 H 8.630977 6.513412 6.807115 6.304100 7.042814 38 H 10.121015 8.305965 8.554338 8.274358 8.861068 39 H 8.655477 7.268947 6.957713 7.080556 7.202497 40 H 6.863167 5.126844 4.639536 4.612947 4.771860 41 H 3.903445 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107133 43 H 4.869462 5.044342 4.688180 5.085113 5.397619 44 H 2.736869 1.091228 2.188882 2.811068 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000147 4.197922 2.769659 2.164778 1.091979 47 H 6.785770 4.710589 3.502179 2.169734 1.092029 48 H 5.787994 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455090 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236394 5.759127 10.320616 6.778024 27 C 4.886955 7.253005 6.586175 10.598146 7.418834 28 C 6.137008 8.538140 7.936203 11.945586 8.800212 29 C 6.574821 8.974266 8.560963 12.969371 9.574445 30 C 5.854362 8.178966 7.946966 12.751163 9.092725 31 C 4.506400 6.813585 6.585578 11.491147 7.752207 32 H 6.800959 8.037783 7.141605 9.013441 7.249280 33 H 5.688441 7.594409 7.199032 11.309739 8.077212 34 H 2.491257 4.247036 3.231132 7.128129 3.831415 35 H 2.120782 4.258903 4.328621 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818060 2.735075 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776133 4.027184 2.685652 4.597742 2.150615 41 H 4.925266 7.181242 6.338301 9.865989 6.985620 42 H 7.639987 10.041016 9.639101 13.994555 10.647901 43 H 6.488033 8.719355 8.630777 13.625230 9.850588 44 H 3.343483 5.070199 4.941644 9.816842 6.063082 45 H 2.571169 3.922960 3.505243 8.052848 4.428925 46 H 2.756831 4.791383 4.174446 8.554485 5.069061 47 H 2.695192 4.494814 4.396061 9.427226 5.581490 48 H 3.437664 5.711781 5.399367 10.229805 6.521294 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038533 9.087093 9.049379 7.956438 6.741374 27 C 8.739933 9.658217 9.424167 8.217724 7.125169 28 C 10.121830 11.044136 10.792504 9.567762 8.495629 29 C 10.855140 11.876511 11.753655 10.587259 9.435013 30 C 10.305339 11.424050 11.462459 10.392216 9.154394 31 C 8.942282 10.082106 10.176100 9.154758 7.887682 32 H 8.048611 8.503698 8.213388 7.426324 6.909895 33 H 9.089009 10.063267 10.127742 9.233068 8.166786 34 H 5.156328 6.042661 5.873925 4.757778 3.575248 35 H 6.798048 8.069637 8.394679 7.545857 6.169775 36 H 2.924926 4.245393 5.261082 5.279698 4.283397 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327997 9.131625 8.763886 7.502357 6.511040 42 H 11.934468 12.946257 12.797316 11.611567 10.479523 43 H 11.012979 12.183739 12.307888 11.286814 10.016987 44 H 7.009427 8.170178 8.489777 7.733000 6.498217 45 H 5.364038 6.455486 6.741317 6.028969 4.846431 46 H 6.425888 7.411570 7.280903 6.125737 4.894307 47 H 6.780942 7.934568 8.076215 7.110893 5.798628 48 H 7.825967 8.926845 8.916360 7.805755 6.523883 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535154 5.465440 6.248014 7.018888 7.073661 33 H 3.043402 3.535437 3.903472 3.882117 3.429774 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969541 5.021415 4.065669 36 H 7.287431 8.326977 9.605648 10.008365 9.166579 37 H 8.326512 9.166672 10.530570 11.147747 10.474237 38 H 10.060925 10.677048 12.063175 12.864128 12.365051 39 H 8.193331 8.272445 9.574433 10.688391 10.633596 40 H 5.932070 6.200080 7.551041 8.542406 8.354878 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968064 4.034078 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347720 3.694724 4.801087 5.517408 5.290673 47 H 4.007780 4.731278 5.657186 5.990699 5.436001 48 H 2.667945 3.178248 3.939115 4.281692 3.911768 31 32 33 34 35 31 C 0.000000 32 H 6.378840 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961685 4.921674 0.000000 35 H 2.796333 7.125311 4.721911 3.516438 0.000000 36 H 7.805323 8.858805 8.519172 5.287646 5.201734 37 H 9.092678 8.513488 9.254297 5.685269 6.805141 38 H 11.009533 9.271932 10.903614 7.066630 8.938741 39 H 9.468728 7.461957 9.518727 5.038192 8.088740 40 H 7.144408 6.516448 7.579729 2.784620 5.628426 41 H 3.371822 5.125747 4.123386 3.185476 4.516187 42 H 3.388289 7.777623 4.644121 6.937029 6.028220 43 H 2.134511 7.867171 3.943995 6.556891 4.533768 44 H 2.798989 5.164916 2.695692 3.630446 2.580867 45 H 4.098879 4.603510 3.799222 2.525212 3.094386 46 H 4.288909 7.318330 6.175770 2.625867 3.062902 47 H 4.442384 8.544995 6.759649 3.896189 2.514973 48 H 3.112258 7.776644 5.646738 3.726836 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305025 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294092 4.960020 4.302057 0.000000 40 H 4.753309 4.298055 4.959663 2.479336 0.000000 41 H 8.258016 8.867435 10.173447 7.452340 5.538418 42 H 11.070573 12.230835 13.938201 11.673727 9.567601 43 H 9.655048 11.096135 13.091495 11.582478 9.261811 44 H 5.956344 7.008666 8.972709 8.261519 6.070606 45 H 4.828814 5.473566 7.276882 6.600912 4.538077 46 H 5.804535 6.861498 8.438846 6.353885 4.009565 47 H 5.388525 6.969306 8.867968 7.527644 5.133006 48 H 6.710702 8.105678 9.918595 8.071346 5.681007 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965344 4.505845 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523208 6.480507 6.127464 4.755513 4.377108 47 H 4.896290 6.911283 6.020668 4.916135 4.848292 48 H 3.518206 5.184332 4.622908 4.442629 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990758168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000020 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2958 2758. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000016 -0.000003022 -0.000001312 2 9 -0.000000984 -0.000001316 -0.000000269 3 9 0.000001108 0.000002985 0.000000928 4 8 0.000000434 0.000000882 0.000000226 5 7 -0.000002061 0.000000825 0.000000944 6 7 -0.000002149 0.000001420 0.000001173 7 7 -0.000002933 0.000002206 0.000001785 8 7 0.000000531 -0.000000832 -0.000000503 9 7 0.000001263 0.000001239 0.000000127 10 6 -0.000002670 0.000002317 0.000001746 11 6 -0.000002617 0.000001154 0.000001297 12 6 -0.000001401 -0.000000275 0.000000316 13 6 -0.000000119 0.000000028 -0.000000016 14 6 0.000000568 -0.000001108 -0.000000641 15 6 0.000001919 -0.000000868 -0.000000908 16 6 0.000000583 -0.000001664 -0.000000726 17 6 0.000000162 -0.000002792 -0.000001198 18 6 0.000000506 -0.000001531 -0.000000882 19 6 0.000001139 0.000000728 0.000000005 20 6 0.000000625 -0.000000981 -0.000000578 21 6 0.000000192 -0.000001549 -0.000000704 22 6 0.000000397 -0.000000995 -0.000000524 23 6 0.000000908 0.000000199 -0.000000252 24 6 0.000001394 0.000000738 -0.000000034 25 6 0.000001183 0.000000182 -0.000000263 26 6 0.000000002 0.000000426 0.000000208 27 6 0.000000537 0.000001535 0.000000490 28 6 0.000000528 0.000001942 0.000000668 29 6 0.000000132 0.000001243 0.000000484 30 6 -0.000000426 0.000000140 0.000000193 31 6 -0.000000464 -0.000000240 0.000000037 32 1 -0.000002865 0.000002998 0.000002095 33 1 -0.000002631 0.000000851 0.000001115 34 1 0.000000514 0.000000560 0.000000108 35 1 0.000000126 -0.000001761 -0.000000783 36 1 -0.000000008 -0.000003410 -0.000001423 37 1 -0.000000341 -0.000002381 -0.000000906 38 1 0.000000004 -0.000001391 -0.000000591 39 1 0.000001854 0.000001610 0.000000139 40 1 0.000001558 0.000000588 -0.000000211 41 1 0.000000901 0.000002092 0.000000609 42 1 0.000000159 0.000001589 0.000000622 43 1 -0.000000792 -0.000000429 0.000000049 44 1 -0.000001897 -0.000000907 0.000000134 45 1 -0.000001516 -0.000000585 0.000000192 46 1 0.000002316 -0.000000181 -0.000000756 47 1 0.000002339 -0.000001660 -0.000001373 48 1 0.000002008 -0.000000597 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001286 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 0.000000054 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 18 109 DE= -3.73D-11 DEPred=-1.93D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00177 0.00229 0.00297 0.00361 0.00700 Eigenvalues --- 0.00784 0.00997 0.01268 0.01482 0.01636 Eigenvalues --- 0.01760 0.01828 0.01923 0.02097 0.02105 Eigenvalues --- 0.02151 0.02161 0.02196 0.02198 0.02205 Eigenvalues --- 0.02210 0.02213 0.02227 0.02234 0.02244 Eigenvalues --- 0.02265 0.02269 0.02291 0.02307 0.02415 Eigenvalues --- 0.02490 0.02762 0.03002 0.03714 0.04395 Eigenvalues --- 0.04793 0.04953 0.05154 0.05454 0.05541 Eigenvalues --- 0.05663 0.05979 0.06037 0.06384 0.07102 Eigenvalues --- 0.07988 0.08308 0.08851 0.09537 0.12658 Eigenvalues --- 0.14039 0.15595 0.15957 0.15971 0.15988 Eigenvalues --- 0.15991 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16032 0.16059 0.16270 0.17540 0.17770 Eigenvalues --- 0.19017 0.19930 0.21703 0.21948 0.22042 Eigenvalues --- 0.22742 0.22948 0.23376 0.23704 0.24067 Eigenvalues --- 0.24647 0.24808 0.24904 0.24956 0.25091 Eigenvalues --- 0.25168 0.25707 0.25918 0.26336 0.26889 Eigenvalues --- 0.28943 0.29474 0.30238 0.30497 0.31253 Eigenvalues --- 0.33346 0.33889 0.34503 0.34534 0.34629 Eigenvalues --- 0.34704 0.34733 0.34978 0.35396 0.35491 Eigenvalues --- 0.35514 0.35536 0.35550 0.35598 0.35615 Eigenvalues --- 0.35837 0.36016 0.36301 0.36466 0.37757 Eigenvalues --- 0.39083 0.39311 0.40306 0.42532 0.42714 Eigenvalues --- 0.43087 0.43905 0.45824 0.45998 0.46563 Eigenvalues --- 0.46749 0.47025 0.47197 0.47495 0.47758 Eigenvalues --- 0.48042 0.49417 0.50363 0.51140 0.52690 Eigenvalues --- 0.53153 0.53652 0.54282 0.56193 0.60058 Eigenvalues --- 0.65091 0.68132 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-6.82677709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61111 0.38889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45975 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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=-5.074001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.946525 6.664024 2 9 0 -2.012785 10.802621 2.890062 3 9 0 2.348998 9.531869 -0.058549 4 8 0 1.107089 8.410644 4.440559 5 7 0 1.134645 11.169489 5.058018 6 7 0 2.181900 10.899881 5.862974 7 7 0 2.704146 12.552666 4.414233 8 7 0 -0.482826 7.355906 6.490463 9 7 0 3.712389 4.226319 12.040525 10 6 0 3.095853 11.753465 5.441916 11 6 0 1.464707 12.150908 4.199221 12 6 0 -0.086668 10.392499 5.137517 13 6 0 -0.045092 9.172601 4.181972 14 6 0 -1.330089 8.307368 4.365554 15 6 0 -1.303013 7.078765 3.446443 16 6 0 -1.462946 7.860284 5.798195 17 6 0 -2.194773 7.255461 8.035237 18 6 0 -0.875928 7.013140 7.769421 19 6 0 2.938006 4.699485 11.321373 20 6 0 0.107562 6.424890 8.696866 21 6 0 -0.142877 6.373039 10.074341 22 6 0 0.779676 5.805131 10.938679 23 6 0 1.975804 5.286766 10.428239 24 6 0 2.242403 5.340775 9.055904 25 6 0 1.310240 5.907769 8.199575 26 6 0 0.060310 9.664762 2.743497 27 6 0 1.174498 9.354244 1.964880 28 6 0 1.264613 9.844112 0.671040 29 6 0 0.284942 10.642508 0.103251 30 6 0 -0.831513 10.958374 0.871056 31 6 0 -0.921437 10.467662 2.162813 32 1 0 4.075728 11.805766 5.894755 33 1 0 0.778437 12.534927 3.456766 34 1 0 0.975858 7.977031 5.303245 35 1 0 -2.195561 8.927403 4.118240 36 1 0 -2.751325 7.050718 8.937702 37 1 0 -1.056915 6.793938 10.479192 38 1 0 0.584576 5.768110 12.004351 39 1 0 3.171436 4.937872 8.668703 40 1 0 1.505882 5.947153 7.134300 41 1 0 1.965231 8.737809 2.372440 42 1 0 0.398079 11.004594 -0.911448 43 1 0 -1.631135 11.579046 0.484334 44 1 0 -0.934612 11.038087 4.903029 45 1 0 -0.171757 10.052248 6.171082 46 1 0 -0.414812 6.478775 3.655074 47 1 0 -2.190636 6.464195 3.610626 48 1 0 -1.282557 7.385407 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827338 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455122 3.839393 5.507787 2.827232 0.000000 6 N 5.986246 5.142281 6.079788 3.061827 1.348105 7 N 7.641721 5.256918 5.408986 4.439328 2.188829 8 N 2.555538 5.213781 7.459464 2.800429 4.383095 9 N 9.343929 12.639475 13.281389 9.058456 10.178790 10 C 7.259297 5.789149 5.978997 4.016510 2.082005 11 C 6.584653 3.952812 5.076411 3.765064 1.345234 12 C 4.072707 2.988174 5.802781 2.416310 1.449703 13 C 4.022273 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723139 3.831506 5.624933 2.927586 5.027263 16 C 1.734242 4.173357 7.185163 2.958235 4.271554 17 C 1.717015 6.252063 9.557053 5.015820 5.938726 18 C 2.539576 6.281780 8.832964 4.119065 5.354376 19 C 8.188856 11.525867 12.377459 8.029356 9.183827 20 C 3.984578 7.574918 9.556916 4.801918 6.066905 21 C 4.696791 8.644746 10.902436 6.119947 7.057017 22 C 6.071796 9.876892 11.717097 7.008670 7.967717 23 C 6.755481 10.156654 11.319581 6.809228 8.009573 24 C 6.293521 9.271246 10.032442 5.658131 7.154309 25 C 4.977548 7.949403 9.077981 4.520603 6.130735 26 C 5.240605 2.369373 3.620390 2.355542 2.962331 27 C 6.417433 3.621123 2.346331 2.650266 3.586671 28 C 7.575642 4.072362 1.343759 4.035953 4.584658 29 C 7.801405 3.615453 2.349474 4.946654 5.054644 30 C 6.868291 2.344365 3.607594 4.794837 4.630442 31 C 5.548465 1.353561 4.062746 3.678909 3.619702 32 H 8.064166 6.863270 6.602578 4.738603 3.123291 33 H 6.733433 3.333610 4.882874 4.252714 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205797 35 H 2.834126 2.249060 6.201932 3.358337 4.123154 36 H 2.452945 7.155150 10.634940 6.079560 6.864181 37 H 4.417867 8.635863 11.407914 6.615265 7.303253 38 H 6.771313 10.731396 12.759022 8.029132 8.816406 39 H 7.120632 9.729549 9.896774 5.847980 7.484558 40 H 4.918390 7.346438 8.080725 3.672065 5.632190 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833864 4.506055 2.588907 5.989595 6.016996 43 H 7.290949 2.556563 4.508561 5.760934 5.360583 44 H 4.095567 2.295634 6.137430 3.359446 2.079209 45 H 3.531108 3.836345 6.740424 2.706478 2.047883 46 H 4.207363 4.672730 5.545361 2.581722 5.135354 47 H 3.480986 4.401453 6.594069 3.918219 5.940726 48 H 4.619066 3.528802 4.881747 3.306427 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478199 6.440018 0.000000 9 N 9.221765 11.336002 7.628717 0.000000 10 C 1.319548 1.359518 5.765840 10.028942 0.000000 11 C 2.201706 1.320549 5.659922 11.372652 2.088753 12 C 2.435184 3.602513 3.347880 10.005304 3.474669 13 C 3.281579 4.363152 2.970038 10.017047 4.256037 14 C 4.614916 5.856618 2.477574 10.049214 5.711663 15 C 5.708342 6.852557 3.164739 10.351278 6.721961 16 C 4.746393 6.426387 1.301641 8.885746 6.005534 17 C 6.095554 8.072883 2.308068 7.753231 7.412697 18 C 5.300151 7.400038 1.381214 6.860127 6.607799 19 C 8.295223 10.461153 6.488170 1.157900 9.184310 20 C 5.688529 7.914090 2.466488 5.385958 6.922304 21 C 6.605490 8.850432 3.731726 4.830876 7.803699 22 C 7.327038 9.581294 4.877032 3.508207 8.423880 23 C 7.238175 9.460024 5.082547 2.596101 8.242337 24 C 6.411094 8.588929 4.250778 3.508679 7.410255 25 C 5.580383 7.773445 2.869364 4.832234 6.705614 26 C 3.969610 4.256902 4.434587 11.373173 4.567129 27 C 4.312655 4.309183 5.217372 11.586851 4.640867 28 C 5.377011 4.839423 6.565850 12.915742 5.455302 29 C 6.069523 5.299605 7.224106 13.979034 6.134883 30 C 5.831237 5.253261 6.684092 13.810309 6.078580 31 C 4.848578 4.749840 5.348267 12.569642 5.342698 32 H 2.099577 2.151986 6.398167 9.764759 1.080719 33 H 3.230004 2.150677 6.133218 12.301299 3.149908 34 H 3.211057 4.971293 1.980666 8.182138 4.333020 35 H 5.108516 6.102235 3.321221 10.943796 6.143111 36 H 6.971852 8.971921 3.350852 7.706123 8.278034 37 H 6.975539 9.170182 4.068826 5.637081 8.198569 38 H 8.161068 10.398686 5.836387 3.487354 9.230197 39 H 6.663096 8.735214 4.893387 3.488284 7.541231 40 H 5.157789 7.243439 2.520728 5.648095 6.253433 41 H 4.111609 4.389538 4.986056 10.811011 4.449064 42 H 7.006124 6.006442 8.299229 14.989438 6.942912 43 H 6.627991 5.931838 7.431494 14.702427 6.852186 44 H 3.263931 3.971577 4.035160 10.905899 4.128779 45 H 2.520538 4.196358 2.732953 9.136651 3.755409 46 H 5.582465 6.869961 2.968739 9.613695 6.583307 47 H 6.623251 7.853289 3.464856 10.531713 7.699154 48 H 6.029773 6.830700 4.169710 11.309394 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339177 1.550144 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826970 3.914085 2.550984 1.534589 0.000000 16 C 5.434824 2.956814 2.518861 1.506650 2.483362 17 C 7.216107 4.762551 4.810842 3.914174 4.677979 18 C 6.679936 4.355446 4.268882 3.669822 4.344519 19 C 10.412461 8.933036 8.937488 8.922828 9.255363 20 C 7.406614 5.333723 5.287484 4.936682 5.475785 21 C 8.395542 6.366431 6.524349 6.143399 6.765575 22 C 9.282157 7.446339 7.594287 7.342906 7.879933 23 C 9.283228 7.636363 7.628866 7.537182 7.918799 24 C 8.400601 6.804281 6.608384 6.600208 6.859784 25 C 7.416433 5.607170 5.351373 5.237283 5.549107 26 C 3.205056 2.506499 1.523988 2.531164 3.006686 27 C 3.591355 3.568493 2.536906 3.623829 3.675717 28 C 4.220119 4.698522 3.806954 4.769014 4.684305 29 C 4.521514 5.054151 4.348047 5.121370 5.137976 30 C 4.215619 4.367803 3.843124 4.414513 4.680416 31 C 3.560050 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181539 6.618164 7.567670 33 H 1.081516 2.857155 3.536858 4.810825 5.839713 34 H 4.345007 2.644033 1.931057 2.511130 3.073736 35 H 4.878022 2.762764 2.165341 1.093001 2.159957 36 H 8.138800 5.719205 5.868821 4.950113 5.679113 37 H 8.630975 6.513409 6.807114 6.304099 7.042815 38 H 10.121008 8.305959 8.554336 8.274358 8.861073 39 H 8.655465 7.268938 6.957711 7.080559 7.202507 40 H 6.863159 5.126837 4.639535 4.612949 4.771869 41 H 3.903447 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107132 43 H 4.869461 5.044342 4.688180 5.085113 5.397618 44 H 2.736868 1.091228 2.188882 2.811068 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000148 4.197922 2.769659 2.164778 1.091979 47 H 6.785770 4.710589 3.502179 2.169734 1.092029 48 H 5.787994 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455090 2.421107 25 C 4.155660 3.758776 2.487209 3.722256 1.400410 26 C 3.861039 6.236396 5.759127 10.320613 6.778023 27 C 4.886955 7.253007 6.586175 10.598146 7.418834 28 C 6.137008 8.538141 7.936204 11.945586 8.800212 29 C 6.574821 8.974268 8.560964 12.969369 9.574445 30 C 5.854363 8.178968 7.946967 12.751160 9.092725 31 C 4.506401 6.813588 6.585578 11.491144 7.752206 32 H 6.800961 8.037793 7.141606 9.013425 7.249275 33 H 5.688442 7.594415 7.199031 11.309728 8.077207 34 H 2.491259 4.247039 3.231133 7.128127 3.831415 35 H 2.120782 4.258903 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818059 2.735076 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879514 4.636442 2.673570 3.405780 40 H 3.776135 4.027183 2.685652 4.597742 2.150615 41 H 4.925266 7.181243 6.338302 9.865990 6.985621 42 H 7.639987 10.041018 9.639102 13.994554 10.647900 43 H 6.488034 8.719358 8.630778 13.625227 9.850587 44 H 3.343484 5.070206 4.941644 9.816832 6.063078 45 H 2.571171 3.922969 3.505242 8.052837 4.428920 46 H 2.756831 4.791381 4.174449 8.554496 5.069068 47 H 2.695191 4.494808 4.396063 9.427237 5.581496 48 H 3.437664 5.711778 5.399369 10.229813 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038532 9.087092 9.049377 7.956436 6.741373 27 C 8.739932 9.658217 9.424166 8.217723 7.125169 28 C 10.121830 11.044136 10.792503 9.567762 8.495629 29 C 10.855139 11.876510 11.753654 10.587258 9.435013 30 C 10.305337 11.424048 11.462457 10.392214 9.154393 31 C 8.942280 10.082103 10.176097 9.154756 7.887681 32 H 8.048608 8.503690 8.213375 7.426309 6.909884 33 H 9.089004 10.063259 10.127733 9.233059 8.166779 34 H 5.156328 6.042661 5.873924 4.757776 3.575246 35 H 6.798046 8.069635 8.394678 7.545857 6.169776 36 H 2.924927 4.245393 5.261081 5.279696 4.283395 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327997 9.131626 8.763887 7.502357 6.511040 42 H 11.934467 12.946256 12.797315 11.611567 10.479523 43 H 11.012976 12.183736 12.307885 11.286812 10.016986 44 H 7.009421 8.170170 8.489768 7.732992 6.498210 45 H 5.364032 6.455479 6.741307 6.028959 4.846422 46 H 6.425894 7.411579 7.280913 6.125749 4.894317 47 H 6.780947 7.934575 8.076225 7.110904 5.798638 48 H 7.825971 8.926850 8.916367 7.805764 6.523890 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535152 5.465438 6.248012 7.018885 7.073658 33 H 3.043404 3.535440 3.903476 3.882119 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287434 8.326978 9.605650 10.008367 9.166582 37 H 8.326511 9.166672 10.530569 11.147745 10.474235 38 H 10.060923 10.677048 12.063175 12.864126 12.365048 39 H 8.193330 8.272444 9.574433 10.688390 10.633595 40 H 5.932069 6.200080 7.551042 8.542407 8.354878 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989535 4.916492 4.968064 4.034078 45 H 3.457216 4.471214 5.688316 6.113556 5.417252 46 H 3.347719 3.694724 4.801085 5.517407 5.290671 47 H 4.007779 4.731278 5.657186 5.990699 5.436001 48 H 2.667945 3.178249 3.939115 4.281691 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378838 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961682 4.921674 0.000000 35 H 2.796334 7.125310 4.721911 3.516439 0.000000 36 H 7.805326 8.858818 8.519180 5.287648 5.201734 37 H 9.092676 8.513489 9.254293 5.685270 6.805138 38 H 11.009530 9.271926 10.903606 7.066630 8.938739 39 H 9.468727 7.461937 9.518717 5.038190 8.088741 40 H 7.144408 6.516435 7.579723 2.784618 5.628428 41 H 3.371822 5.125745 4.123390 3.185477 4.516188 42 H 3.388289 7.777620 4.644123 6.937029 6.028221 43 H 2.134511 7.867168 3.943995 6.556891 4.533768 44 H 2.798989 5.164916 2.695690 3.630444 2.580866 45 H 4.098879 4.603511 3.799221 2.525210 3.094386 46 H 4.288908 7.318330 6.175771 2.625872 3.062902 47 H 4.442384 8.544995 6.759649 3.896193 2.514973 48 H 3.112257 7.776644 5.646739 3.726839 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305028 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753307 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867436 10.173448 7.452340 5.538418 42 H 11.070575 12.230834 13.938200 11.673727 9.567602 43 H 9.655051 11.096133 13.091491 11.582476 9.261811 44 H 5.956353 7.008662 8.972701 8.261510 6.070600 45 H 4.828824 5.473563 7.276875 6.600900 4.538069 46 H 5.804531 6.861502 8.438854 6.353898 4.009577 47 H 5.388518 6.969308 8.867974 7.527657 5.133017 48 H 6.710698 8.105679 9.918600 8.071356 5.681016 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505845 0.000000 45 H 4.552379 7.168954 6.066300 1.778141 0.000000 46 H 3.523207 6.480505 6.127462 4.755513 4.377109 47 H 4.896290 6.911282 6.020668 4.916135 4.848292 48 H 3.518207 5.184331 4.622907 4.442628 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990969542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000074 -0.000002940 -0.000001273 2 9 -0.000000991 -0.000001333 -0.000000278 3 9 0.000001103 0.000003005 0.000000955 4 8 0.000000452 0.000000909 0.000000260 5 7 -0.000002027 0.000000692 0.000000944 6 7 -0.000002301 0.000001575 0.000001210 7 7 -0.000002851 0.000002207 0.000001761 8 7 0.000000450 -0.000001006 -0.000000516 9 7 0.000001244 0.000001192 0.000000100 10 6 -0.000002640 0.000002317 0.000001732 11 6 -0.000002639 0.000001112 0.000001351 12 6 -0.000001307 -0.000000222 0.000000299 13 6 -0.000000133 -0.000000006 0.000000015 14 6 0.000000530 -0.000001126 -0.000000689 15 6 0.000001910 -0.000000864 -0.000000915 16 6 0.000000698 -0.000001676 -0.000000640 17 6 0.000000168 -0.000002691 -0.000001104 18 6 0.000000592 -0.000001501 -0.000001101 19 6 0.000001200 0.000000733 0.000000076 20 6 0.000000604 -0.000000974 -0.000000568 21 6 0.000000187 -0.000001518 -0.000000689 22 6 0.000000315 -0.000000962 -0.000000491 23 6 0.000000914 0.000000178 -0.000000266 24 6 0.000001390 0.000000727 -0.000000118 25 6 0.000001200 0.000000179 -0.000000288 26 6 -0.000000014 0.000000425 0.000000195 27 6 0.000000548 0.000001550 0.000000505 28 6 0.000000557 0.000001943 0.000000616 29 6 0.000000105 0.000001242 0.000000499 30 6 -0.000000430 0.000000113 0.000000192 31 6 -0.000000472 -0.000000240 0.000000016 32 1 -0.000002870 0.000003014 0.000002108 33 1 -0.000002635 0.000000858 0.000001076 34 1 0.000000498 0.000000554 0.000000097 35 1 0.000000125 -0.000001771 -0.000000792 36 1 -0.000000017 -0.000003383 -0.000001405 37 1 -0.000000325 -0.000002373 -0.000000900 38 1 0.000000003 -0.000001393 -0.000000574 39 1 0.000001859 0.000001587 0.000000136 40 1 0.000001557 0.000000585 -0.000000189 41 1 0.000000913 0.000002105 0.000000625 42 1 0.000000161 0.000001583 0.000000620 43 1 -0.000000800 -0.000000446 0.000000047 44 1 -0.000001908 -0.000000918 0.000000144 45 1 -0.000001533 -0.000000598 0.000000182 46 1 0.000002328 -0.000000186 -0.000000750 47 1 0.000002349 -0.000001655 -0.000001373 48 1 0.000002012 -0.000000603 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001285 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 0.000000052 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 18 110 DE= -2.86D-11 DEPred=-5.07D-12 R= 5.65D+00 Trust test= 5.65D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00262 0.00327 0.00406 0.00678 Eigenvalues --- 0.00813 0.01027 0.01240 0.01410 0.01642 Eigenvalues --- 0.01748 0.01823 0.01925 0.02100 0.02116 Eigenvalues --- 0.02153 0.02161 0.02195 0.02199 0.02203 Eigenvalues --- 0.02212 0.02216 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02270 0.02294 0.02300 0.02412 Eigenvalues --- 0.02491 0.02783 0.03005 0.03709 0.04423 Eigenvalues --- 0.04784 0.04992 0.05219 0.05408 0.05560 Eigenvalues --- 0.05662 0.05931 0.06037 0.06552 0.07094 Eigenvalues --- 0.07976 0.08342 0.08832 0.09485 0.12861 Eigenvalues --- 0.14680 0.15545 0.15927 0.15971 0.15986 Eigenvalues --- 0.15999 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16026 0.16043 0.16227 0.17674 0.17923 Eigenvalues --- 0.19049 0.19771 0.21873 0.21983 0.22072 Eigenvalues --- 0.22929 0.22951 0.23429 0.23668 0.24132 Eigenvalues --- 0.24648 0.24837 0.24906 0.24965 0.25079 Eigenvalues --- 0.25188 0.25671 0.25915 0.26223 0.27274 Eigenvalues --- 0.28739 0.29482 0.30083 0.30508 0.31361 Eigenvalues --- 0.33339 0.33922 0.34438 0.34539 0.34634 Eigenvalues --- 0.34639 0.34742 0.34969 0.35388 0.35491 Eigenvalues --- 0.35508 0.35539 0.35547 0.35585 0.35603 Eigenvalues --- 0.35838 0.36016 0.36227 0.36474 0.37709 Eigenvalues --- 0.39256 0.39334 0.40325 0.42542 0.42750 Eigenvalues --- 0.43085 0.43841 0.45802 0.45908 0.46556 Eigenvalues --- 0.46907 0.47066 0.47154 0.47538 0.47701 Eigenvalues --- 0.48052 0.49447 0.50061 0.50525 0.52708 Eigenvalues --- 0.53152 0.53666 0.54236 0.56070 0.60057 Eigenvalues --- 0.65166 0.68133 1.30059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.46041320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36829652D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84715 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95446 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 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D102 0.02591 -0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000043 0.000004 NO Predicted change in Energy=-3.492153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963087 7.946615 6.664061 2 9 0 -2.012798 10.802599 2.890037 3 9 0 2.349009 9.531854 -0.058543 4 8 0 1.107092 8.410669 4.440574 5 7 0 1.134633 11.169513 5.058005 6 7 0 2.181870 10.899932 5.862993 7 7 0 2.704142 12.552679 4.414218 8 7 0 -0.482824 7.355907 6.490469 9 7 0 3.712372 4.226227 12.040493 10 6 0 3.095830 11.753507 5.441932 11 6 0 1.464710 12.150910 4.199190 12 6 0 -0.086680 10.392523 5.137504 13 6 0 -0.045094 9.172614 4.181973 14 6 0 -1.330085 8.307373 4.365563 15 6 0 -1.302997 7.078759 3.446467 16 6 0 -1.462938 7.860309 5.798209 17 6 0 -2.194750 7.255542 8.035271 18 6 0 -0.875917 7.013169 7.769437 19 6 0 2.937994 4.699414 11.321349 20 6 0 0.107567 6.424894 8.696872 21 6 0 -0.142889 6.372987 10.074343 22 6 0 0.779659 5.805055 10.938670 23 6 0 1.975798 5.286720 10.428226 24 6 0 2.242413 5.340784 9.055896 25 6 0 1.310256 5.907802 8.199577 26 6 0 0.060309 9.664758 2.743494 27 6 0 1.174503 9.354242 1.964884 28 6 0 1.264618 9.844095 0.671038 29 6 0 0.284940 10.642474 0.103236 30 6 0 -0.831521 10.958338 0.871033 31 6 0 -0.921444 10.467642 2.162796 32 1 0 4.075695 11.805825 5.894791 33 1 0 0.778455 12.534905 3.456708 34 1 0 0.975857 7.977054 5.303258 35 1 0 -2.195562 8.927398 4.118239 36 1 0 -2.751297 7.050835 8.937747 37 1 0 -1.056937 6.793857 10.479199 38 1 0 0.584545 5.767990 12.004338 39 1 0 3.171454 4.937904 8.668691 40 1 0 1.505911 5.947227 7.134307 41 1 0 1.965240 8.737820 2.372454 42 1 0 0.398077 11.004548 -0.911467 43 1 0 -1.631147 11.578997 0.484300 44 1 0 -0.934624 11.038107 4.903003 45 1 0 -0.171775 10.052284 6.171072 46 1 0 -0.414793 6.478776 3.655108 47 1 0 -2.190617 6.464186 3.610653 48 1 0 -1.282538 7.385390 2.398291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827313 0.000000 3 F 8.713481 5.416112 0.000000 4 O 4.661073 4.226015 4.800153 0.000000 5 N 5.455071 3.839405 5.507786 2.827225 0.000000 6 N 5.986182 5.142293 6.079816 3.061838 1.348104 7 N 7.641670 5.256942 5.408984 4.439315 2.188829 8 N 2.555538 5.213790 7.459462 2.800433 4.383116 9 N 9.343931 12.639504 13.281382 9.058466 10.178855 10 C 7.259236 5.789168 5.979023 4.016511 2.082005 11 C 6.584609 3.952833 5.076390 3.765045 1.345234 12 C 4.072660 2.988177 5.802779 2.416309 1.449703 13 C 4.022253 2.863181 4.882905 1.405335 2.479273 14 C 2.842523 2.978158 5.882839 2.440518 3.840073 15 C 3.723169 3.831502 5.624936 2.927586 5.027262 16 C 1.734242 4.173353 7.185162 2.958230 4.271546 17 C 1.717014 6.252051 9.557047 5.015807 5.938692 18 C 2.539577 6.281784 8.832960 4.119060 5.354378 19 C 8.188859 11.525894 12.377452 8.029364 9.183887 20 C 3.984579 7.574931 9.556911 4.801919 6.066929 21 C 4.696791 8.644783 10.902448 6.119963 7.057079 22 C 6.071796 9.876930 11.717106 7.008687 7.967787 23 C 6.755484 10.156677 11.319574 6.809235 8.009624 24 C 6.293526 9.271249 10.032419 5.658122 7.154327 25 C 4.977552 7.949398 9.077958 4.520589 6.130736 26 C 5.240590 2.369372 3.620390 2.355542 2.962334 27 C 6.417424 3.621123 2.346330 2.650267 3.586670 28 C 7.575635 4.072363 1.343758 4.035954 4.584660 29 C 7.801395 3.615453 2.349474 4.946654 5.054650 30 C 6.868277 2.344365 3.607595 4.794837 4.630453 31 C 5.548447 1.353561 4.062747 3.678908 3.619712 32 H 8.064101 6.863290 6.602619 4.738611 3.123291 33 H 6.733398 3.333630 4.882821 4.252683 2.134317 34 H 4.167492 4.768584 5.749075 0.974407 3.205800 35 H 2.834121 2.249058 6.201935 3.358337 4.123159 36 H 2.452942 7.155132 10.634934 6.079546 6.864136 37 H 4.417865 8.635916 11.407940 6.615292 7.303333 38 H 6.771311 10.731447 12.759041 8.029156 8.816496 39 H 7.120637 9.729540 9.896736 5.847961 7.484560 40 H 4.918397 7.346412 8.080684 3.672029 5.632153 41 H 6.582728 4.511761 2.586023 2.262867 3.716884 42 H 8.833856 4.506055 2.588908 5.989595 6.017003 43 H 7.290934 2.556564 4.508560 5.760934 5.360596 44 H 4.095524 2.295638 6.137424 3.359445 2.079210 45 H 3.531049 3.836343 6.740424 2.706479 2.047882 46 H 4.207392 4.672728 5.545366 2.581724 5.135353 47 H 3.481035 4.401447 6.594072 3.918220 5.940725 48 H 4.619092 3.528797 4.881749 3.306425 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478218 6.440032 0.000000 9 N 9.221837 11.336066 7.628718 0.000000 10 C 1.319547 1.359519 5.765855 10.029012 0.000000 11 C 2.201705 1.320549 5.659938 11.372714 2.088753 12 C 2.435184 3.602514 3.347907 10.005361 3.474669 13 C 3.281589 4.363150 2.970048 10.017067 4.256044 14 C 4.614920 5.856619 2.477572 10.049213 5.711667 15 C 5.708350 6.852555 3.164718 10.351239 6.721966 16 C 4.746381 6.426378 1.301641 8.885747 6.005522 17 C 6.095504 8.072845 2.308068 7.753234 7.412646 18 C 5.300143 7.400033 1.381214 6.860129 6.607788 19 C 8.295288 10.461211 6.488171 1.157901 9.184372 20 C 5.688547 7.914107 2.466488 5.385959 6.922317 21 C 6.605543 8.850491 3.731734 4.830875 7.803751 22 C 7.327105 9.581364 4.877038 3.508207 8.423946 23 C 7.238229 9.460070 5.082547 2.596101 8.242386 24 C 6.411117 8.588935 4.250771 3.508679 7.410269 25 C 5.580385 7.773433 2.869354 4.832234 6.705606 26 C 3.969629 4.256908 4.434592 11.373187 4.567147 27 C 4.312679 4.309181 5.217374 11.586855 4.640887 28 C 5.377038 4.839428 6.565851 12.915744 5.455329 29 C 6.069550 5.299622 7.224107 13.979042 6.134914 30 C 5.831261 5.253285 6.684097 13.810326 6.078610 31 C 4.848597 4.749859 5.348273 12.569662 5.342721 32 H 2.099577 2.151986 6.398179 9.764832 1.080719 33 H 3.230003 2.150678 6.133233 12.301356 3.149909 34 H 3.211073 4.971289 1.980667 8.182148 4.333027 35 H 5.108519 6.102243 3.321224 10.943802 6.143117 36 H 6.971786 8.971869 3.350852 7.706130 8.277968 37 H 6.975606 9.170264 4.068842 5.637080 8.198638 38 H 8.161152 10.398780 5.836396 3.487354 9.230285 39 H 6.663106 8.735200 4.893377 3.488285 7.541229 40 H 5.157756 7.243386 2.520709 5.648095 6.253388 41 H 4.111632 4.389525 4.986055 10.811009 4.449078 42 H 7.006152 6.006461 8.299230 14.989445 6.942945 43 H 6.628014 5.931867 7.431500 14.702449 6.852217 44 H 3.263925 3.971581 4.035191 10.905964 4.128777 45 H 2.520529 4.196357 2.732987 9.136719 3.755403 46 H 5.582475 6.869956 2.968713 9.613643 6.583312 47 H 6.623256 7.853288 3.464832 10.531663 7.699157 48 H 6.029784 6.830700 4.169692 11.309354 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755138 2.547509 1.559984 0.000000 15 C 5.826964 3.914086 2.550984 1.534589 0.000000 16 C 5.434818 2.956810 2.518858 1.506649 2.483364 17 C 7.216078 4.762526 4.810830 3.914173 4.677991 18 C 6.679939 4.355456 4.268883 3.669822 4.344510 19 C 10.412518 8.933090 8.937507 8.922827 9.255326 20 C 7.406635 5.333752 5.287493 4.936680 5.475764 21 C 8.395606 6.366491 6.524377 6.143407 6.765553 22 C 9.282229 7.446404 7.594315 7.342912 7.879904 23 C 9.283275 7.636411 7.628882 7.537180 7.918766 24 C 8.400610 6.804303 6.608384 6.600199 6.859752 25 C 7.416425 5.607178 5.351366 5.237271 5.549080 26 C 3.205051 2.506499 1.523988 2.531165 3.006686 27 C 3.591337 3.568492 2.536905 3.623831 3.675719 28 C 4.220106 4.698521 3.806953 4.769015 4.684306 29 C 4.521513 5.054150 4.348046 5.121370 5.137976 30 C 4.215630 4.367804 3.843124 4.414512 4.680414 31 C 3.560060 3.090528 2.553852 3.112222 3.643887 32 H 3.132314 4.460523 5.181548 6.618169 7.567679 33 H 1.081516 2.857154 3.536840 4.810819 5.839697 34 H 4.345000 2.644041 1.931058 2.511125 3.073724 35 H 4.878030 2.762766 2.165342 1.093001 2.159957 36 H 8.138760 5.719171 5.868805 4.950112 5.679130 37 H 8.631062 6.513486 6.807155 6.304117 7.042800 38 H 10.121102 8.306038 8.554374 8.274368 8.861044 39 H 8.655453 7.268947 6.957699 7.080542 7.202471 40 H 6.863111 5.126815 4.639506 4.612928 4.771844 41 H 3.903420 3.820200 2.739498 3.875169 3.819340 42 H 5.345154 6.099149 5.430977 6.173195 6.107131 43 H 4.869478 5.044344 4.688180 5.085112 5.397616 44 H 2.736875 1.091228 2.188883 2.811075 4.234812 45 H 3.312195 1.091452 2.178620 2.765188 4.188674 46 H 6.000138 4.197924 2.769662 2.164779 1.091978 47 H 6.785766 4.710590 3.502179 2.169733 1.092029 48 H 5.787987 4.239837 2.811932 2.173124 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715928 3.024376 2.501950 3.721251 1.401016 22 C 5.973077 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195764 4.264044 1.438200 2.789859 24 C 5.539870 4.939270 3.765081 2.455090 2.421108 25 C 4.155654 3.758785 2.487209 3.722257 1.400409 26 C 3.861037 6.236386 5.759127 10.320626 6.778028 27 C 4.886954 7.252999 6.586173 10.598149 7.418834 28 C 6.137007 8.538135 7.936201 11.945587 8.800211 29 C 6.574819 8.974260 8.560962 12.969377 9.574447 30 C 5.854360 8.178960 7.946968 12.751176 9.092731 31 C 4.506398 6.813578 6.585580 11.491162 7.752214 32 H 6.800947 8.037736 7.141590 9.013488 7.249283 33 H 5.688437 7.594396 7.199037 11.309779 8.077230 34 H 2.491250 4.247024 3.231126 7.128137 3.831415 35 H 2.120782 4.258901 4.328623 9.803777 5.703579 36 H 3.488813 1.079868 2.209845 6.601422 2.936481 37 H 4.818072 2.735060 2.724642 4.588615 2.160761 38 H 6.861926 5.068608 4.649496 2.673397 3.405637 39 H 6.185282 5.879525 4.636443 2.673571 3.405780 40 H 3.776123 4.027197 2.685653 4.597741 2.150615 41 H 4.925265 7.181236 6.338298 9.865987 6.985617 42 H 7.639985 10.041011 9.639100 13.994559 10.647901 43 H 6.488032 8.719350 8.630780 13.625247 9.850596 44 H 3.343488 5.070189 4.941661 9.816892 6.063113 45 H 2.571164 3.922936 3.505254 8.052903 4.428957 46 H 2.756832 4.791392 4.174435 8.554447 5.069038 47 H 2.695195 4.494830 4.396055 9.427190 5.581471 48 H 3.437664 5.711789 5.399361 10.229777 6.521278 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407397 1.386979 0.000000 26 C 8.038557 9.087117 9.049388 7.956429 6.741360 27 C 8.739950 9.658233 9.424169 8.217709 7.125151 28 C 10.121847 11.044152 10.792504 9.567745 8.495610 29 C 10.855161 11.876532 11.753659 10.587245 9.434995 30 C 10.305366 11.424077 11.462470 10.392207 9.154381 31 C 8.942310 10.082134 10.176113 9.154752 7.887671 32 H 8.048653 8.503752 8.213423 7.426322 6.909875 33 H 9.089070 10.063331 10.127777 9.233063 8.166769 34 H 5.156343 6.042677 5.873931 4.757771 3.575233 35 H 6.798063 8.069650 8.394684 7.545852 6.169768 36 H 2.924913 4.245387 5.261088 5.279713 4.283413 37 H 1.084677 2.135867 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328009 9.131636 8.763884 7.502338 6.511019 42 H 11.934488 12.946277 12.797319 11.611552 10.479505 43 H 11.013009 12.183770 12.307902 11.286808 10.016976 44 H 7.009490 8.170244 8.489823 7.733019 6.498224 45 H 5.364101 6.455553 6.741367 6.028993 4.846440 46 H 6.425861 7.411537 7.280868 6.125707 4.894283 47 H 6.780913 7.934533 8.076183 7.110869 5.798611 48 H 7.825952 8.926824 8.916334 7.805729 6.523861 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535176 5.465468 6.248050 7.018926 7.073694 33 H 3.043378 3.535394 3.903430 3.882090 3.429766 34 H 3.199839 3.616745 5.002668 5.884051 5.639086 35 H 2.742731 4.021998 4.969544 5.021416 4.065670 36 H 7.287421 8.326969 9.605642 10.008357 9.166570 37 H 8.326550 9.166703 10.530602 11.147784 10.474281 38 H 10.060958 10.677074 12.063201 12.864159 12.365090 39 H 8.193310 8.272416 9.574402 10.688362 10.633574 40 H 5.932035 6.200041 7.551002 8.542369 8.354844 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989531 4.916488 4.968060 4.034076 45 H 3.457215 4.471214 5.688316 6.113555 5.417252 46 H 3.347722 3.694729 4.801090 5.517409 5.290672 47 H 4.007779 4.731280 5.657187 5.990697 5.435997 48 H 2.667943 3.178250 3.939116 4.281689 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378865 0.000000 33 H 2.972783 4.165045 0.000000 34 H 4.434555 4.961693 4.921658 0.000000 35 H 2.796334 7.125317 4.721917 3.516435 0.000000 36 H 7.805312 8.858743 8.519153 5.287633 5.201730 37 H 9.092722 8.513549 9.254386 5.685294 6.805165 38 H 11.009572 9.272009 10.903702 7.066652 8.938759 39 H 9.468710 7.461937 9.518698 5.038176 8.088728 40 H 7.144377 6.516391 7.579672 2.784581 5.628409 41 H 3.371823 5.125771 4.123338 3.185476 4.516191 42 H 3.388288 7.777665 4.644096 6.937028 6.028221 43 H 2.134511 7.867204 3.944001 6.556891 4.533768 44 H 2.798988 5.164913 2.695702 3.630453 2.580875 45 H 4.098878 4.603502 3.799226 2.525221 3.094383 46 H 4.288908 7.318340 6.175750 2.625859 3.062903 47 H 4.442381 8.545001 6.759638 3.896182 2.514971 48 H 3.112253 7.776658 5.646719 3.726827 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304987 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294112 4.960019 4.302056 0.000000 40 H 4.753332 4.298055 4.959662 2.479335 0.000000 41 H 8.258009 8.867460 10.173466 7.452309 5.538378 42 H 11.070566 12.230873 13.938233 11.673697 9.567563 43 H 9.655038 11.096183 13.091538 11.582458 9.261779 44 H 5.956325 7.008750 8.972791 8.261522 6.070584 45 H 4.828781 5.473647 7.276963 6.600921 4.538055 46 H 5.804548 6.861474 8.438811 6.353854 4.009547 47 H 5.388548 6.969277 8.867929 7.527621 5.133001 48 H 6.710713 8.105669 9.918575 8.071316 5.680986 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529013 0.000000 44 H 4.483772 5.965339 4.505845 0.000000 45 H 4.552379 7.168954 6.066300 1.778141 0.000000 46 H 3.523214 6.480507 6.127462 4.755519 4.377110 47 H 4.896294 6.911280 6.020663 4.916141 4.848290 48 H 3.518209 5.184329 4.622903 4.442631 4.751842 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359464 0.0722531 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988799464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000098 0.000012 -0.000001 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2400 2230. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000003116 -0.000001382 2 9 -0.000000983 -0.000001243 -0.000000253 3 9 0.000001157 0.000002982 0.000000850 4 8 0.000000660 0.000000797 0.000000306 5 7 -0.000002662 0.000001207 0.000000983 6 7 -0.000001593 0.000001160 0.000001329 7 7 -0.000003054 0.000001947 0.000001922 8 7 0.000000569 -0.000000717 -0.000000550 9 7 0.000001114 0.000001327 0.000000007 10 6 -0.000002589 0.000002560 0.000001655 11 6 -0.000002815 0.000000992 0.000001195 12 6 -0.000001097 -0.000000623 0.000000029 13 6 -0.000000584 0.000000013 0.000000206 14 6 0.000001201 -0.000000620 -0.000000463 15 6 0.000001597 -0.000000895 -0.000000791 16 6 0.000000124 -0.000001824 -0.000000843 17 6 0.000000017 -0.000002928 -0.000001151 18 6 0.000000368 -0.000001510 -0.000000595 19 6 0.000001300 0.000000657 0.000000083 20 6 0.000000536 -0.000000955 -0.000000385 21 6 0.000000200 -0.000001486 -0.000000823 22 6 0.000000393 -0.000000964 -0.000000669 23 6 0.000000919 0.000000156 0.000000013 24 6 0.000001126 0.000000867 -0.000000282 25 6 0.000001407 -0.000000033 -0.000000286 26 6 0.000000172 0.000000415 -0.000000107 27 6 0.000000668 0.000001369 0.000000581 28 6 0.000000231 0.000002030 0.000000770 29 6 0.000000392 0.000001280 0.000000241 30 6 -0.000000359 0.000000082 0.000000374 31 6 -0.000000602 -0.000000161 -0.000000116 32 1 -0.000002851 0.000002979 0.000002113 33 1 -0.000002505 0.000001016 0.000001149 34 1 0.000000494 0.000000560 -0.000000014 35 1 0.000000118 -0.000001720 -0.000000779 36 1 0.000000100 -0.000003446 -0.000001415 37 1 -0.000000333 -0.000002293 -0.000000884 38 1 0.000000011 -0.000001358 -0.000000533 39 1 0.000001918 0.000001561 0.000000137 40 1 0.000001564 0.000000585 -0.000000269 41 1 0.000000811 0.000002159 0.000000617 42 1 0.000000155 0.000001571 0.000000669 43 1 -0.000000874 -0.000000417 0.000000089 44 1 -0.000002040 -0.000000908 0.000000069 45 1 -0.000001536 -0.000000544 0.000000271 46 1 0.000002417 -0.000000141 -0.000000752 47 1 0.000002394 -0.000001681 -0.000001399 48 1 0.000002056 -0.000000690 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003446 RMS 0.000001296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000096 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 18 111 DE= 5.68D-11 DEPred=-3.49D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00247 0.00316 0.00372 0.00689 Eigenvalues --- 0.00789 0.01001 0.01266 0.01442 0.01645 Eigenvalues --- 0.01770 0.01832 0.01932 0.02100 0.02116 Eigenvalues --- 0.02153 0.02161 0.02195 0.02199 0.02204 Eigenvalues --- 0.02212 0.02216 0.02231 0.02234 0.02245 Eigenvalues --- 0.02267 0.02269 0.02292 0.02298 0.02413 Eigenvalues --- 0.02490 0.02817 0.03027 0.03721 0.04436 Eigenvalues --- 0.04789 0.04952 0.05201 0.05429 0.05559 Eigenvalues --- 0.05662 0.05952 0.06042 0.06554 0.07144 Eigenvalues --- 0.07981 0.08350 0.08881 0.09545 0.12779 Eigenvalues --- 0.14485 0.15632 0.15940 0.15970 0.15987 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16027 0.16045 0.16253 0.17614 0.17858 Eigenvalues --- 0.19091 0.19947 0.21900 0.21961 0.22058 Eigenvalues --- 0.22840 0.22935 0.23440 0.23673 0.24128 Eigenvalues --- 0.24651 0.24815 0.24910 0.24966 0.25097 Eigenvalues --- 0.25160 0.25703 0.25914 0.26268 0.27422 Eigenvalues --- 0.28756 0.29472 0.30292 0.30528 0.31466 Eigenvalues --- 0.33326 0.33930 0.34506 0.34545 0.34635 Eigenvalues --- 0.34694 0.34773 0.34973 0.35391 0.35491 Eigenvalues --- 0.35512 0.35539 0.35547 0.35591 0.35614 Eigenvalues --- 0.35836 0.36018 0.36289 0.36466 0.37651 Eigenvalues --- 0.39238 0.39286 0.40320 0.42555 0.42736 Eigenvalues --- 0.43105 0.43882 0.45777 0.45882 0.46567 Eigenvalues --- 0.46947 0.47084 0.47273 0.47498 0.47699 Eigenvalues --- 0.48042 0.49553 0.50105 0.50785 0.52795 Eigenvalues --- 0.53137 0.53673 0.54263 0.56143 0.60072 Eigenvalues --- 0.65094 0.67999 1.29999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.50758070D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89423365D-03 Quartic linear search produced a step of -0.80637. Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06255 0.00000 -0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84715 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92535 0.00000 -0.00000 0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91081 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 -0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 -0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 A61 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 -0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 -0.00000 0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 0.00000 -0.00000 0.00000 2.04670 A69 2.08794 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 -0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 -0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 -0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 -0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 -0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 -0.00000 -0.00000 0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D2 3.12100 0.00000 -0.00000 -0.00000 -0.00001 3.12099 D3 0.00719 0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23397 0.00000 -0.00001 -0.00000 -0.00001 1.23396 D6 -0.88607 0.00000 -0.00001 -0.00000 -0.00001 -0.88608 D7 -2.98413 0.00000 -0.00001 -0.00000 -0.00001 -2.98415 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08454 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.00000 3.14052 D119 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.602512D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.946533 6.664032 2 9 0 -2.012789 10.802616 2.890051 3 9 0 2.349004 9.531858 -0.058544 4 8 0 1.107087 8.410655 4.440568 5 7 0 1.134642 11.169499 5.058016 6 7 0 2.181889 10.899898 5.862986 7 7 0 2.704154 12.552661 4.414227 8 7 0 -0.482824 7.355915 6.490468 9 7 0 3.712389 4.226296 12.040512 10 6 0 3.095849 11.753472 5.441924 11 6 0 1.464716 12.150905 4.199209 12 6 0 -0.086673 10.392512 5.137513 13 6 0 -0.045094 9.172609 4.181974 14 6 0 -1.330090 8.307376 4.365560 15 6 0 -1.303017 7.078772 3.446451 16 6 0 -1.462946 7.860294 5.798201 17 6 0 -2.194771 7.255466 8.035243 18 6 0 -0.875926 7.013146 7.769425 19 6 0 2.938007 4.699468 11.321364 20 6 0 0.107564 6.424892 8.696868 21 6 0 -0.142880 6.373022 10.074341 22 6 0 0.779673 5.805108 10.938675 23 6 0 1.975806 5.286756 10.428234 24 6 0 2.242410 5.340784 9.055901 25 6 0 1.310247 5.907783 8.199575 26 6 0 0.060309 9.664761 2.743497 27 6 0 1.174500 9.354242 1.964884 28 6 0 1.264616 9.844103 0.671041 29 6 0 0.284944 10.642492 0.103245 30 6 0 -0.831514 10.958360 0.871046 31 6 0 -0.921439 10.467655 2.162806 32 1 0 4.075720 11.805775 5.894772 33 1 0 0.778455 12.534917 3.456742 34 1 0 0.975855 7.977045 5.303255 35 1 0 -2.195563 8.927411 4.118246 36 1 0 -2.751323 7.050721 8.937708 37 1 0 -1.056922 6.793910 10.479193 38 1 0 0.584568 5.768071 12.004346 39 1 0 3.171446 4.937891 8.668698 40 1 0 1.505894 5.947182 7.134302 41 1 0 1.965234 8.737813 2.372449 42 1 0 0.398082 11.004572 -0.911455 43 1 0 -1.631137 11.579027 0.484319 44 1 0 -0.934614 11.038100 4.903014 45 1 0 -0.171770 10.052268 6.171079 46 1 0 -0.414813 6.478784 3.655079 47 1 0 -2.190637 6.464200 3.610639 48 1 0 -1.282566 7.385412 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827345 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661085 4.226016 4.800152 0.000000 5 N 5.455124 3.839401 5.507788 2.827229 0.000000 6 N 5.986239 5.142288 6.079801 3.061830 1.348105 7 N 7.641723 5.256931 5.408979 4.439317 2.188829 8 N 2.555538 5.213784 7.459460 2.800426 4.383097 9 N 9.343929 12.639486 13.281377 9.058455 10.178807 10 C 7.259293 5.789160 5.979005 4.016506 2.082005 11 C 6.584660 3.952824 5.076400 3.765053 1.345234 12 C 4.072711 2.988176 5.802779 2.416310 1.449702 13 C 4.022275 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978159 5.882838 2.440518 3.840071 15 C 3.723137 3.831498 5.624933 2.927590 5.027263 16 C 1.734242 4.173360 7.185162 2.958232 4.271554 17 C 1.717015 6.252071 9.557051 5.015817 5.938730 18 C 2.539577 6.281787 8.832960 4.119061 5.354381 19 C 8.188856 11.525877 12.377448 8.029354 9.183842 20 C 3.984578 7.574925 9.556910 4.801915 6.066912 21 C 4.696791 8.644761 10.902435 6.119948 7.057037 22 C 6.071796 9.876907 11.717094 7.008671 7.967738 23 C 6.755481 10.156663 11.319571 6.809226 8.009586 24 C 6.293521 9.271248 10.032426 5.658124 7.154310 25 C 4.977548 7.949403 9.077966 4.520595 6.130733 26 C 5.240608 2.369373 3.620390 2.355542 2.962334 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575644 4.072363 1.343759 4.035953 4.584661 29 C 7.801409 3.615453 2.349474 4.946654 5.054649 30 C 6.868296 2.344365 3.607594 4.794837 4.630450 31 C 5.548470 1.353561 4.062746 3.678909 3.619709 32 H 8.064159 6.863281 6.602592 4.738601 3.123292 33 H 6.733446 3.333624 4.882850 4.252700 2.134318 34 H 4.167505 4.768585 5.749076 0.974407 3.205795 35 H 2.834127 2.249059 6.201937 3.358337 4.123153 36 H 2.452944 7.155159 10.634939 6.079557 6.864187 37 H 4.417868 8.635884 11.407918 6.615270 7.303279 38 H 6.771313 10.731416 12.759022 8.029136 8.816434 39 H 7.120632 9.729546 9.896752 5.847970 7.484553 40 H 4.918390 7.346430 8.080703 3.672049 5.632174 41 H 6.582734 4.511761 2.586023 2.262866 3.716887 42 H 8.833868 4.506055 2.588907 5.989595 6.017002 43 H 7.290954 2.556563 4.508561 5.760934 5.360592 44 H 4.095580 2.295634 6.137424 3.359445 2.079209 45 H 3.531106 3.836342 6.740425 2.706481 2.047883 46 H 4.207363 4.672721 5.545353 2.581724 5.135353 47 H 3.480981 4.401447 6.594071 3.918221 5.940726 48 H 4.619063 3.528789 4.881752 3.306435 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478196 6.440014 0.000000 9 N 9.221780 11.336010 7.628717 0.000000 10 C 1.319548 1.359518 5.765835 10.028951 0.000000 11 C 2.201706 1.320549 5.659921 11.372664 2.088753 12 C 2.435184 3.602513 3.347887 10.005324 3.474669 13 C 3.281582 4.363148 2.970038 10.017051 4.256037 14 C 4.614916 5.856615 2.477574 10.049214 5.711661 15 C 5.708346 6.852552 3.164738 10.351271 6.721961 16 C 4.746389 6.426384 1.301641 8.885746 6.005529 17 C 6.095550 8.072886 2.308068 7.753231 7.412693 18 C 5.300149 7.400037 1.381214 6.860127 6.607794 19 C 8.295236 10.461160 6.488170 1.157900 9.184318 20 C 5.688531 7.914091 2.466488 5.385958 6.922302 21 C 6.605503 8.850448 3.731727 4.830876 7.803710 22 C 7.327054 9.581311 4.877033 3.508207 8.423893 23 C 7.238185 9.460029 5.082547 2.596101 8.242342 24 C 6.411093 8.588918 4.250776 3.508679 7.410246 25 C 5.580377 7.773431 2.869362 4.832234 6.705601 26 C 3.969619 4.256902 4.434586 11.373174 4.567135 27 C 4.312665 4.309177 5.217370 11.586846 4.640872 28 C 5.377023 4.839421 6.565848 12.915735 5.455312 29 C 6.069536 5.299612 7.224104 13.979031 6.134897 30 C 5.831250 5.253273 6.684092 13.810312 6.078595 31 C 4.848588 4.749849 5.348268 12.569646 5.342710 32 H 2.099577 2.151986 6.398159 9.764766 1.080719 33 H 3.230004 2.150677 6.133219 12.301312 3.149908 34 H 3.211057 4.971283 1.980662 8.182138 4.333014 35 H 5.108513 6.102235 3.321221 10.943797 6.143109 36 H 6.971847 8.971925 3.350852 7.706124 8.278030 37 H 6.975557 9.170208 4.068829 5.637081 8.198587 38 H 8.161090 10.398712 5.836388 3.487355 9.230218 39 H 6.663090 8.735193 4.893385 3.488283 7.541215 40 H 5.157771 7.243410 2.520724 5.648095 6.253407 41 H 4.111617 4.389524 4.986051 10.811003 4.449064 42 H 7.006139 6.006450 8.299227 14.989434 6.942927 43 H 6.628004 5.931854 7.431495 14.702433 6.852203 44 H 3.263929 3.971579 4.035172 10.905925 4.128779 45 H 2.520536 4.196359 2.732963 9.136678 3.755408 46 H 5.582469 6.869952 2.968740 9.613688 6.583304 47 H 6.623252 7.853286 3.464852 10.531700 7.699152 48 H 6.029781 6.830699 4.169710 11.309389 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216115 4.762560 4.810844 3.914174 4.677976 18 C 6.679941 4.355457 4.268884 3.669822 4.344517 19 C 10.412473 8.933054 8.937492 8.922828 9.255357 20 C 7.406619 5.333737 5.287487 4.936681 5.475781 21 C 8.395562 6.366454 6.524357 6.143401 6.765570 22 C 9.282177 7.446363 7.594295 7.342907 7.879927 23 C 9.283238 7.636380 7.628870 7.537182 7.918794 24 C 8.400595 6.804289 6.608382 6.600206 6.859780 25 C 7.416424 5.607175 5.351369 5.237280 5.549104 26 C 3.205053 2.506499 1.523988 2.531164 3.006683 27 C 3.591345 3.568492 2.536906 3.623830 3.675717 28 C 4.220112 4.698521 3.806954 4.769014 4.684303 29 C 4.521515 5.054151 4.348047 5.121370 5.137971 30 C 4.215626 4.367803 3.843124 4.414512 4.680408 31 C 3.560056 3.090527 2.553853 3.112222 3.643882 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536850 4.810823 5.839705 34 H 4.344998 2.644035 1.931057 2.511130 3.073739 35 H 4.878023 2.762760 2.165340 1.093001 2.159957 36 H 8.138809 5.719214 5.868823 4.950113 5.679110 37 H 8.631005 6.513438 6.807126 6.304103 7.042810 38 H 10.121037 8.305987 8.554347 8.274360 8.861066 39 H 8.655450 7.268941 6.957705 7.080555 7.202504 40 H 6.863136 5.126831 4.639524 4.612944 4.771868 41 H 3.903430 3.820200 2.739498 3.875168 3.819340 42 H 5.345155 6.099149 5.430978 6.173195 6.107126 43 H 4.869472 5.044343 4.688180 5.085111 5.397609 44 H 2.736870 1.091228 2.188881 2.811070 4.234806 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702233 0.000000 20 C 3.595712 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024382 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539873 4.939263 3.765080 2.455090 2.421107 25 C 4.155658 3.758777 2.487209 3.722257 1.400410 26 C 3.861040 6.236398 5.759128 10.320615 6.778024 27 C 4.886954 7.253006 6.586173 10.598141 7.418831 28 C 6.137008 8.538141 7.936201 11.945580 8.800208 29 C 6.574821 8.974270 8.560964 12.969367 9.574444 30 C 5.854364 8.178973 7.946969 12.751163 9.092727 31 C 4.506402 6.813593 6.585582 11.491149 7.752209 32 H 6.800954 8.037785 7.141598 9.013429 7.249269 33 H 5.688445 7.594428 7.199039 11.309739 8.077216 34 H 2.491255 4.247034 3.231128 7.128127 3.831412 35 H 2.120782 4.258904 4.328621 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735074 2.724641 4.588616 2.160761 38 H 6.861920 5.068614 4.649495 2.673397 3.405637 39 H 6.185287 5.879516 4.636442 2.673570 3.405780 40 H 3.776132 4.027185 2.685652 4.597742 2.150615 41 H 4.925265 7.181241 6.338297 9.865982 6.985614 42 H 7.639987 10.041020 9.639101 13.994550 10.647899 43 H 6.488036 8.719364 8.630781 13.625232 9.850591 44 H 3.343494 5.070224 4.941661 9.816857 6.063098 45 H 2.571172 3.922976 3.505255 8.052864 4.428938 46 H 2.756833 4.791380 4.174448 8.554490 5.069065 47 H 2.695189 4.494801 4.396056 9.427224 5.581487 48 H 3.437663 5.711775 5.399367 10.229810 6.521296 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038539 9.087098 9.049378 7.956430 6.741366 27 C 8.739935 9.658218 9.424162 8.217712 7.125158 28 C 10.121833 11.044137 10.792498 9.567750 8.495617 29 C 10.855145 11.876514 11.753652 10.587249 9.435003 30 C 10.305347 11.424057 11.462459 10.392209 9.154387 31 C 8.942291 10.082113 10.176102 9.154753 7.887676 32 H 8.048614 8.503699 8.213375 7.426296 6.909867 33 H 9.089028 10.063282 10.127744 9.233054 8.166772 34 H 5.156328 6.042662 5.873923 4.757771 3.575239 35 H 6.798050 8.069638 8.394679 7.545855 6.169774 36 H 2.924925 4.245392 5.261082 5.279699 4.283398 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.327996 9.131623 8.763879 7.502343 6.511027 42 H 11.934472 12.946260 12.797312 11.611556 10.479513 43 H 11.012988 12.183748 12.307890 11.286809 10.016982 44 H 7.009452 8.170202 8.489792 7.733005 6.498221 45 H 5.364060 6.455508 6.741332 6.028975 4.846434 46 H 6.425890 7.411573 7.280908 6.125746 4.894316 47 H 6.780934 7.934561 8.076213 7.110896 5.798632 48 H 7.825967 8.926846 8.916364 7.805761 6.523888 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465447 6.248026 7.018903 7.073675 33 H 3.043394 3.535419 3.903456 3.882109 3.429775 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.022000 4.969546 5.021419 4.065672 36 H 7.287436 8.326978 9.605651 10.008370 9.166588 37 H 8.326523 9.166679 10.530577 11.147757 10.474251 38 H 10.060933 10.677052 12.063180 12.864135 12.365062 39 H 8.193319 8.272428 9.574415 10.688375 10.633584 40 H 5.932055 6.200061 7.551023 8.542390 8.354864 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968059 4.034074 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347712 3.694717 4.801076 5.517395 5.290659 47 H 4.007779 4.731279 5.657186 5.990697 5.435996 48 H 2.667944 3.178254 3.939117 4.281686 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961677 4.921664 0.000000 35 H 2.796335 7.125308 4.721914 3.516437 0.000000 36 H 7.805332 8.858810 8.519197 5.287644 5.201735 37 H 9.092692 8.513502 9.254328 5.685273 6.805144 38 H 11.009544 9.271942 10.903638 7.066633 8.938743 39 H 9.468719 7.461917 9.518702 5.038183 8.088737 40 H 7.144396 6.516407 7.579701 2.784604 5.628423 41 H 3.371822 5.125749 4.123365 3.185476 4.516191 42 H 3.388289 7.777640 4.644113 6.937029 6.028224 43 H 2.134511 7.867187 3.944003 6.556891 4.533770 44 H 2.798986 5.164916 2.695694 3.630447 2.580865 45 H 4.098878 4.603510 3.799223 2.525216 3.094377 46 H 4.288897 7.318330 6.175757 2.625876 3.062902 47 H 4.442380 8.544994 6.759645 3.896193 2.514975 48 H 3.112247 7.776652 5.646730 3.726846 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305021 0.000000 38 H 4.709313 2.464331 0.000000 39 H 6.294093 4.960020 4.302056 0.000000 40 H 4.753311 4.298055 4.959663 2.479336 0.000000 41 H 8.258015 8.867439 10.173448 7.452322 5.538398 42 H 11.070578 12.230846 13.938208 11.673710 9.567584 43 H 9.655058 11.096151 13.091508 11.582467 9.261798 44 H 5.956373 7.008701 8.972739 8.261517 6.070599 45 H 4.828832 5.473595 7.276908 6.600912 4.538071 46 H 5.804530 6.861498 8.438847 6.353896 4.009577 47 H 5.388510 6.969294 8.867958 7.527651 5.133016 48 H 6.710694 8.105676 9.918595 8.071354 5.681016 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965338 4.505842 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523204 6.480493 6.127449 4.755513 4.377113 47 H 4.896294 6.911280 6.020662 4.916136 4.848290 48 H 3.518218 5.184325 4.622893 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8988788490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= -0.000010 0.000027 -0.000031 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000081 -0.000011 0.000002 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2821 1740. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000126 -0.000003057 -0.000001304 2 9 -0.000000977 -0.000001318 -0.000000286 3 9 0.000001117 0.000002988 0.000000916 4 8 0.000000482 0.000000902 0.000000222 5 7 -0.000001955 0.000000775 0.000000903 6 7 -0.000002071 0.000001386 0.000001296 7 7 -0.000003005 0.000002220 0.000001838 8 7 0.000000645 -0.000000892 -0.000000624 9 7 0.000001316 0.000001224 0.000000199 10 6 -0.000002702 0.000002292 0.000001693 11 6 -0.000002533 0.000001314 0.000001194 12 6 -0.000001612 -0.000000302 0.000000344 13 6 -0.000000077 -0.000000001 -0.000000013 14 6 0.000000546 -0.000001072 -0.000000569 15 6 0.000001911 -0.000000861 -0.000000905 16 6 0.000000359 -0.000001516 -0.000000908 17 6 0.000000091 -0.000002734 -0.000001213 18 6 0.000000370 -0.000001605 -0.000000624 19 6 0.000000932 0.000000839 -0.000000225 20 6 0.000000618 -0.000000966 -0.000000574 21 6 0.000000116 -0.000001558 -0.000000601 22 6 0.000000444 -0.000001006 -0.000000512 23 6 0.000001026 0.000000135 -0.000000136 24 6 0.000001429 0.000000687 0.000000044 25 6 0.000001296 0.000000171 -0.000000328 26 6 -0.000000016 0.000000438 0.000000159 27 6 0.000000521 0.000001540 0.000000480 28 6 0.000000559 0.000001921 0.000000710 29 6 0.000000112 0.000001259 0.000000462 30 6 -0.000000410 0.000000165 0.000000180 31 6 -0.000000457 -0.000000255 0.000000058 32 1 -0.000002892 0.000002990 0.000002077 33 1 -0.000002629 0.000000828 0.000001124 34 1 0.000000500 0.000000549 0.000000079 35 1 0.000000131 -0.000001821 -0.000000777 36 1 0.000000042 -0.000003396 -0.000001442 37 1 -0.000000325 -0.000002380 -0.000000914 38 1 -0.000000021 -0.000001378 -0.000000594 39 1 0.000001858 0.000001621 0.000000110 40 1 0.000001566 0.000000589 -0.000000231 41 1 0.000000887 0.000002083 0.000000611 42 1 0.000000157 0.000001590 0.000000619 43 1 -0.000000798 -0.000000422 0.000000050 44 1 -0.000001895 -0.000000929 0.000000207 45 1 -0.000001490 -0.000000582 0.000000184 46 1 0.000002336 -0.000000200 -0.000000749 47 1 0.000002366 -0.000001646 -0.000001393 48 1 0.000002005 -0.000000613 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000057 Search for a local minimum. Step number 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 18 112 DE= -6.64D-11 DEPred=-4.60D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00235 0.00298 0.00371 0.00698 Eigenvalues --- 0.00799 0.01005 0.01265 0.01504 0.01646 Eigenvalues --- 0.01776 0.01838 0.01940 0.02100 0.02112 Eigenvalues --- 0.02152 0.02161 0.02194 0.02199 0.02205 Eigenvalues --- 0.02212 0.02213 0.02230 0.02234 0.02247 Eigenvalues --- 0.02267 0.02269 0.02292 0.02309 0.02414 Eigenvalues --- 0.02490 0.02800 0.03020 0.03728 0.04433 Eigenvalues --- 0.04822 0.04953 0.05194 0.05428 0.05561 Eigenvalues --- 0.05663 0.05993 0.06066 0.06527 0.07146 Eigenvalues --- 0.07994 0.08344 0.08907 0.09532 0.12819 Eigenvalues --- 0.14547 0.15607 0.15946 0.15972 0.15988 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16031 0.16060 0.16248 0.17582 0.17803 Eigenvalues --- 0.19059 0.20096 0.21947 0.21986 0.22109 Eigenvalues --- 0.22834 0.22939 0.23413 0.23700 0.24155 Eigenvalues --- 0.24659 0.24798 0.24926 0.24961 0.25106 Eigenvalues --- 0.25157 0.25789 0.25912 0.26311 0.27464 Eigenvalues --- 0.28793 0.29445 0.30230 0.30553 0.31421 Eigenvalues --- 0.33336 0.33913 0.34464 0.34550 0.34638 Eigenvalues --- 0.34640 0.34759 0.34986 0.35395 0.35491 Eigenvalues --- 0.35512 0.35540 0.35550 0.35599 0.35610 Eigenvalues --- 0.35838 0.36016 0.36249 0.36481 0.37765 Eigenvalues --- 0.39252 0.39258 0.40370 0.42548 0.42705 Eigenvalues --- 0.43119 0.43896 0.45809 0.45934 0.46579 Eigenvalues --- 0.46989 0.47132 0.47217 0.47497 0.47715 Eigenvalues --- 0.48057 0.49543 0.50287 0.50818 0.52873 Eigenvalues --- 0.53127 0.53656 0.54262 0.56160 0.60090 Eigenvalues --- 0.65064 0.68021 1.30109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.91667267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64052 0.35948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 -0.00000 2.62921 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 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.723324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946505 6.664022 2 9 0 -2.012783 10.802632 2.890063 3 9 0 2.348986 9.531848 -0.058555 4 8 0 1.107080 8.410639 4.440557 5 7 0 1.134661 11.169479 5.058016 6 7 0 2.181906 10.899869 5.862986 7 7 0 2.704184 12.552630 4.414229 8 7 0 -0.482828 7.355921 6.490469 9 7 0 3.712403 4.226347 12.040526 10 6 0 3.095872 11.753438 5.441926 11 6 0 1.464742 12.150884 4.199211 12 6 0 -0.086661 10.392504 5.137515 13 6 0 -0.045097 9.172603 4.181972 14 6 0 -1.330099 8.307380 4.365560 15 6 0 -1.303041 7.078781 3.446444 16 6 0 -1.462952 7.860291 5.798200 17 6 0 -2.194782 7.255440 8.035233 18 6 0 -0.875932 7.013139 7.769422 19 6 0 2.938018 4.699508 11.321374 20 6 0 0.107562 6.424895 8.696867 21 6 0 -0.142905 6.372983 10.074335 22 6 0 0.779652 5.805081 10.938673 23 6 0 1.975812 5.286783 10.428240 24 6 0 2.242439 5.340853 9.055914 25 6 0 1.310272 5.907840 8.199585 26 6 0 0.060304 9.664760 2.743496 27 6 0 1.174489 9.354234 1.964877 28 6 0 1.264605 9.844099 0.671036 29 6 0 0.284937 10.642500 0.103247 30 6 0 -0.831515 10.958374 0.871054 31 6 0 -0.921439 10.467665 2.162812 32 1 0 4.075744 11.805733 5.894773 33 1 0 0.778484 12.534900 3.456743 34 1 0 0.975850 7.977033 5.303247 35 1 0 -2.195568 8.927424 4.118254 36 1 0 -2.751337 7.050685 8.937694 37 1 0 -1.056969 6.793829 10.479182 38 1 0 0.584529 5.768012 12.004339 39 1 0 3.171496 4.938002 8.668717 40 1 0 1.505937 5.947270 7.134316 41 1 0 1.965219 8.737795 2.372436 42 1 0 0.398074 11.004583 -0.911452 43 1 0 -1.631134 11.579050 0.484333 44 1 0 -0.934597 11.038100 4.903023 45 1 0 -0.171755 10.052257 6.171080 46 1 0 -0.414840 6.478785 3.655063 47 1 0 -2.190665 6.464215 3.610634 48 1 0 -1.282594 7.385427 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827358 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661091 4.226016 4.800152 0.000000 5 N 5.455150 3.839402 5.507787 2.827228 0.000000 6 N 5.986263 5.142290 6.079807 3.061833 1.348105 7 N 7.641749 5.256934 5.408982 4.439316 2.188829 8 N 2.555538 5.213780 7.459460 2.800424 4.383083 9 N 9.343930 12.639473 13.281378 9.058451 10.178766 10 C 7.259317 5.789162 5.979013 4.016508 2.082005 11 C 6.584686 3.952826 5.076397 3.765050 1.345234 12 C 4.072735 2.988176 5.802780 2.416311 1.449703 13 C 4.022284 2.863183 4.882905 1.405335 2.479273 14 C 2.842522 2.978159 5.882838 2.440518 3.840071 15 C 3.723122 3.831496 5.624932 2.927591 5.027263 16 C 1.734242 4.173361 7.185162 2.958232 4.271556 17 C 1.717015 6.252078 9.557053 5.015822 5.938747 18 C 2.539577 6.281787 8.832962 4.119063 5.354379 19 C 8.188857 11.525865 12.377450 8.029350 9.183805 20 C 3.984578 7.574921 9.556912 4.801915 6.066898 21 C 4.696790 8.644768 10.902450 6.119964 7.057054 22 C 6.071795 9.876909 11.717108 7.008683 7.967742 23 C 6.755482 10.156654 11.319572 6.809223 8.009554 24 C 6.293524 9.271228 10.032414 5.658104 7.154246 25 C 4.977551 7.949384 9.077953 4.520572 6.130672 26 C 5.240615 2.369373 3.620390 2.355542 2.962334 27 C 6.417438 3.621123 2.346331 2.650266 3.586671 28 C 7.575648 4.072363 1.343759 4.035953 4.584661 29 C 7.801414 3.615453 2.349474 4.946654 5.054649 30 C 6.868303 2.344365 3.607595 4.794837 4.630450 31 C 5.548479 1.353561 4.062747 3.678909 3.619709 32 H 8.064182 6.863283 6.602603 4.738605 3.123291 33 H 6.733472 3.333625 4.882840 4.252693 2.134318 34 H 4.167511 4.768584 5.749076 0.974407 3.205787 35 H 2.834128 2.249060 6.201938 3.358337 4.123153 36 H 2.452943 7.155167 10.634941 6.079564 6.864208 37 H 4.417865 8.635903 11.407944 6.615298 7.303328 38 H 6.771311 10.731424 12.759044 8.029155 8.816456 39 H 7.120636 9.729517 9.896728 5.847936 7.484462 40 H 4.918396 7.346402 8.080676 3.672003 5.632081 41 H 6.582736 4.511761 2.586023 2.262866 3.716887 42 H 8.833873 4.506055 2.588908 5.989595 6.017001 43 H 7.290963 2.556564 4.508561 5.760934 5.360592 44 H 4.095607 2.295635 6.137425 3.359446 2.079210 45 H 3.531136 3.836343 6.740425 2.706481 2.047882 46 H 4.207349 4.672719 5.545349 2.581725 5.135353 47 H 3.480956 4.401446 6.594070 3.918222 5.940726 48 H 4.619049 3.528785 4.881752 3.306438 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.440000 0.000000 9 N 9.221731 11.335956 7.628718 0.000000 10 C 1.319548 1.359518 5.765821 10.028894 0.000000 11 C 2.201706 1.320549 5.659908 11.372620 2.088753 12 C 2.435184 3.602513 3.347875 10.005295 3.474669 13 C 3.281584 4.363149 2.970034 10.017042 4.256040 14 C 4.614917 5.856616 2.477575 10.049217 5.711663 15 C 5.708349 6.852554 3.164751 10.351295 6.721964 16 C 4.746390 6.426386 1.301641 8.885747 6.005531 17 C 6.095565 8.072903 2.308068 7.753232 7.412708 18 C 5.300146 7.400035 1.381214 6.860128 6.607791 19 C 8.295191 10.461112 6.488171 1.157901 9.184267 20 C 5.688513 7.914074 2.466488 5.385958 6.922283 21 C 6.605521 8.850467 3.731731 4.830875 7.803729 22 C 7.327058 9.581316 4.877036 3.508206 8.423897 23 C 7.238147 9.459990 5.082548 2.596100 8.242299 24 C 6.411015 8.588841 4.250775 3.508679 7.410162 25 C 5.580304 7.773361 2.869359 4.832234 6.705525 26 C 3.969622 4.256905 4.434584 11.373167 4.567140 27 C 4.312671 4.309180 5.217369 11.586843 4.640879 28 C 5.377029 4.839424 6.565848 12.915733 5.455319 29 C 6.069540 5.299615 7.224103 13.979026 6.134903 30 C 5.831253 5.253276 6.684091 13.810304 6.078599 31 C 4.848591 4.749852 5.348265 12.569637 5.342713 32 H 2.099577 2.151986 6.398145 9.764701 1.080719 33 H 3.230003 2.150677 6.133207 12.301271 3.149908 34 H 3.211051 4.971275 1.980661 8.182133 4.333008 35 H 5.108513 6.102237 3.321220 10.943795 6.143110 36 H 6.971867 8.971948 3.350852 7.706126 8.278051 37 H 6.975611 9.170263 4.068835 5.637080 8.198644 38 H 8.161115 10.398738 5.836392 3.487354 9.230246 39 H 6.662979 8.735080 4.893382 3.488284 7.541092 40 H 5.157659 7.243304 2.520719 5.648094 6.253292 41 H 4.111624 4.389528 4.986051 10.811003 4.449072 42 H 7.006143 6.006453 8.299227 14.989430 6.942933 43 H 6.628006 5.931856 7.431494 14.702423 6.852206 44 H 3.263928 3.971580 4.035161 10.905895 4.128778 45 H 2.520533 4.196358 2.732947 9.136646 3.755406 46 H 5.582473 6.869952 2.968757 9.613720 6.583308 47 H 6.623254 7.853287 3.464866 10.531731 7.699155 48 H 6.029785 6.830701 4.169721 11.309414 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550145 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826964 3.914086 2.550984 1.534589 0.000000 16 C 5.434827 2.956820 2.518862 1.506650 2.483362 17 C 7.216131 4.762574 4.810850 3.914174 4.677970 18 C 6.679939 4.355456 4.268884 3.669824 4.344523 19 C 10.412433 8.933028 8.937484 8.922831 9.255379 20 C 7.406605 5.333726 5.287484 4.936683 5.475794 21 C 8.395580 6.366467 6.524369 6.143406 6.765576 22 C 9.282182 7.446367 7.594302 7.342912 7.879938 23 C 9.283205 7.636358 7.628863 7.537185 7.918814 24 C 8.400530 6.804244 6.608361 6.600207 6.859809 25 C 7.416363 5.607129 5.351347 5.237279 5.549131 26 C 3.205052 2.506499 1.523988 2.531165 3.006682 27 C 3.591343 3.568492 2.536906 3.623830 3.675716 28 C 4.220110 4.698521 3.806954 4.769015 4.684301 29 C 4.521513 5.054150 4.348047 5.121371 5.137970 30 C 4.215626 4.367803 3.843125 4.414513 4.680407 31 C 3.560056 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181543 6.618164 7.567676 33 H 1.081516 2.857154 3.536847 4.810821 5.839700 34 H 4.344990 2.644030 1.931056 2.511132 3.073747 35 H 4.878024 2.762760 2.165340 1.093001 2.159957 36 H 8.138831 5.719232 5.868830 4.950112 5.679101 37 H 8.631055 6.513476 6.807151 6.304111 7.042809 38 H 10.121060 8.306004 8.554361 8.274366 8.861073 39 H 8.655355 7.268877 6.957672 7.080553 7.202539 40 H 6.863043 5.126761 4.639484 4.612941 4.771905 41 H 3.903428 3.820200 2.739498 3.875167 3.819338 42 H 5.345153 6.099149 5.430978 6.173196 6.107125 43 H 4.869472 5.044343 4.688180 5.085113 5.397608 44 H 2.736872 1.091228 2.188883 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188677 46 H 6.000136 4.197924 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501950 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155657 3.758781 2.487210 3.722256 1.400410 26 C 3.861040 6.236403 5.759129 10.320608 6.778023 27 C 4.886955 7.253010 6.586175 10.598139 7.418831 28 C 6.137008 8.538145 7.936204 11.945578 8.800209 29 C 6.574822 8.974274 8.560965 12.969363 9.574443 30 C 5.854365 8.178978 7.946970 12.751156 9.092725 31 C 4.506404 6.813598 6.585583 11.491140 7.752207 32 H 6.800955 8.037800 7.141594 9.013371 7.249249 33 H 5.688447 7.594444 7.199038 11.309703 8.077202 34 H 2.491257 4.247040 3.231131 7.128122 3.831411 35 H 2.120782 4.258903 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735066 2.724641 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185286 5.879520 4.636443 2.673570 3.405780 40 H 3.776130 4.027192 2.685654 4.597741 2.150615 41 H 4.925264 7.181243 6.338299 9.865982 6.985616 42 H 7.639988 10.041024 9.639103 13.994547 10.647899 43 H 6.488038 8.719369 8.630783 13.625223 9.850589 44 H 3.343497 5.070239 4.941660 9.816829 6.063086 45 H 2.571175 3.922994 3.505253 8.052834 4.428924 46 H 2.756834 4.791375 4.174457 8.554520 5.069083 47 H 2.695188 4.494790 4.396062 9.427253 5.581502 48 H 3.437663 5.711769 5.399373 10.229832 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038551 9.087106 9.049373 7.956413 6.741348 27 C 8.739949 9.658229 9.424160 8.217697 7.125142 28 C 10.121847 11.044148 10.792497 9.567736 8.495603 29 C 10.855157 11.876524 11.753649 10.587234 9.434988 30 C 10.305357 11.424064 11.462454 10.392192 9.154371 31 C 8.942300 10.082119 10.176095 9.154735 7.887659 32 H 8.048634 8.503703 8.213328 7.426203 6.909785 33 H 9.089043 10.063287 10.127713 9.232995 8.166717 34 H 5.156343 6.042672 5.873919 4.757752 3.575216 35 H 6.798051 8.069639 8.394677 7.545852 6.169770 36 H 2.924918 4.245389 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131637 8.763880 7.502329 6.511011 42 H 11.934484 12.946269 12.797310 11.611542 10.479499 43 H 11.012997 12.183753 12.307883 11.286792 10.016966 44 H 7.009462 8.170202 8.489768 7.732961 6.498179 45 H 5.364073 6.455510 6.741305 6.028924 4.846382 46 H 6.425901 7.411590 7.280935 6.125782 4.894351 47 H 6.780935 7.934569 8.076239 7.110937 5.798671 48 H 7.825975 8.926858 8.916384 7.805788 6.523913 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535166 5.465456 6.248035 7.018910 7.073681 33 H 3.043387 3.535410 3.903446 3.882100 3.429770 34 H 3.199839 3.616747 5.002669 5.884053 5.639087 35 H 2.742733 4.022000 4.969547 5.021421 4.065674 36 H 7.287442 8.326982 9.605654 10.008374 9.166593 37 H 8.326547 9.166705 10.530602 11.147781 10.474273 38 H 10.060948 10.677071 12.063199 12.864151 12.365075 39 H 8.193291 8.272401 9.574390 10.688349 10.633557 40 H 5.932022 6.200029 7.550994 8.542362 8.354836 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916487 4.968060 4.034075 45 H 3.457215 4.471214 5.688317 6.113555 5.417251 46 H 3.347709 3.694713 4.801072 5.517392 5.290656 47 H 4.007778 4.731278 5.657186 5.990696 5.435996 48 H 2.667943 3.178254 3.939117 4.281685 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972786 4.165045 0.000000 34 H 4.434556 4.961672 4.921654 0.000000 35 H 2.796337 7.125309 4.721914 3.516439 0.000000 36 H 7.805338 8.858830 8.519218 5.287650 5.201734 37 H 9.092714 8.513561 9.254374 5.685299 6.805148 38 H 11.009556 9.271971 10.903660 7.066650 8.938745 39 H 9.468690 7.461780 9.518616 5.038151 8.088732 40 H 7.144366 6.516284 7.579617 2.784554 5.628417 41 H 3.371822 5.125760 4.123356 3.185477 4.516192 42 H 3.388288 7.777648 4.644105 6.937029 6.028226 43 H 2.134511 7.867191 3.943999 6.556891 4.533772 44 H 2.798987 5.164915 2.695697 3.630443 2.580865 45 H 4.098878 4.603507 3.799224 2.525209 3.094376 46 H 4.288895 7.318335 6.175750 2.625887 3.062902 47 H 4.442380 8.544998 6.759642 3.896201 2.514975 48 H 3.112245 7.776658 5.646723 3.726855 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305003 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294103 4.960020 4.302057 0.000000 40 H 4.753323 4.298055 4.959663 2.479334 0.000000 41 H 8.258018 8.867466 10.173469 7.452295 5.538363 42 H 11.070582 12.230869 13.938225 11.673686 9.567558 43 H 9.655064 11.096171 13.091519 11.582441 9.261773 44 H 5.956391 7.008735 8.972751 8.261456 6.070537 45 H 4.828853 5.473636 7.276924 6.600843 4.537994 46 H 5.804522 6.861500 8.438860 6.353940 4.009625 47 H 5.388495 6.969280 8.867959 7.527703 5.133073 48 H 6.710685 8.105677 9.918604 8.071387 5.681048 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505843 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523201 6.480490 6.127447 4.755514 4.377115 47 H 4.896292 6.911279 6.020663 4.916137 4.848291 48 H 3.518218 5.184324 4.622891 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990910519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000001 -0.000013 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000179 -0.000003065 -0.000001381 2 9 -0.000000990 -0.000001308 -0.000000260 3 9 0.000001145 0.000002990 0.000000874 4 8 0.000000522 0.000000784 0.000000288 5 7 -0.000002357 0.000001033 0.000000861 6 7 -0.000001924 0.000001435 0.000001309 7 7 -0.000003016 0.000002176 0.000001865 8 7 0.000000574 -0.000000937 -0.000000561 9 7 0.000001165 0.000001250 0.000000054 10 6 -0.000002583 0.000002275 0.000001667 11 6 -0.000002669 0.000001046 0.000001313 12 6 -0.000001333 -0.000000603 0.000000144 13 6 -0.000000342 0.000000311 0.000000132 14 6 0.000000857 -0.000001063 -0.000000574 15 6 0.000001901 -0.000000867 -0.000000835 16 6 0.000000234 -0.000001573 -0.000000704 17 6 0.000000087 -0.000002666 -0.000001139 18 6 0.000000470 -0.000001595 -0.000000869 19 6 0.000001254 0.000000736 0.000000060 20 6 0.000000627 -0.000000979 -0.000000494 21 6 0.000000197 -0.000001527 -0.000000786 22 6 0.000000519 -0.000001011 -0.000000621 23 6 0.000000843 0.000000188 -0.000000100 24 6 0.000001233 0.000000789 -0.000000093 25 6 0.000001302 0.000000095 -0.000000265 26 6 0.000000058 0.000000338 0.000000099 27 6 0.000000620 0.000001472 0.000000490 28 6 0.000000348 0.000001976 0.000000796 29 6 0.000000239 0.000001256 0.000000354 30 6 -0.000000360 0.000000105 0.000000227 31 6 -0.000000539 -0.000000217 0.000000072 32 1 -0.000002848 0.000003021 0.000002110 33 1 -0.000002563 0.000000929 0.000001130 34 1 0.000000479 0.000000595 -0.000000004 35 1 0.000000084 -0.000001761 -0.000000820 36 1 0.000000057 -0.000003435 -0.000001417 37 1 -0.000000342 -0.000002317 -0.000000901 38 1 0.000000019 -0.000001367 -0.000000582 39 1 0.000001862 0.000001567 0.000000143 40 1 0.000001522 0.000000575 -0.000000227 41 1 0.000000877 0.000002132 0.000000624 42 1 0.000000156 0.000001577 0.000000658 43 1 -0.000000837 -0.000000429 0.000000066 44 1 -0.000001908 -0.000000881 0.000000100 45 1 -0.000001511 -0.000000572 0.000000225 46 1 0.000002317 -0.000000161 -0.000000779 47 1 0.000002331 -0.000001677 -0.000001383 48 1 0.000002045 -0.000000639 -0.000000865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001287 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 0.000000045 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 18 113 DE= 2.05D-11 DEPred=-2.72D-11 R=-7.51D-01 Trust test=-7.51D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00255 0.00318 0.00387 0.00698 Eigenvalues --- 0.00785 0.01000 0.01270 0.01468 0.01644 Eigenvalues --- 0.01777 0.01835 0.01936 0.02099 0.02113 Eigenvalues --- 0.02152 0.02161 0.02196 0.02199 0.02205 Eigenvalues --- 0.02212 0.02213 0.02229 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02304 0.02414 Eigenvalues --- 0.02491 0.02803 0.03031 0.03716 0.04411 Eigenvalues --- 0.04791 0.04981 0.05164 0.05394 0.05561 Eigenvalues --- 0.05662 0.05990 0.06057 0.06532 0.07107 Eigenvalues --- 0.07984 0.08342 0.08898 0.09464 0.12764 Eigenvalues --- 0.14615 0.15517 0.15936 0.15970 0.15984 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16029 0.16040 0.16234 0.17590 0.17784 Eigenvalues --- 0.19087 0.19897 0.21920 0.21969 0.22025 Eigenvalues --- 0.22888 0.22937 0.23395 0.23682 0.24163 Eigenvalues --- 0.24656 0.24816 0.24893 0.24964 0.25106 Eigenvalues --- 0.25180 0.25777 0.25912 0.26301 0.27248 Eigenvalues --- 0.28727 0.29472 0.30135 0.30543 0.31271 Eigenvalues --- 0.33325 0.33949 0.34387 0.34546 0.34618 Eigenvalues --- 0.34643 0.34741 0.34968 0.35389 0.35491 Eigenvalues --- 0.35506 0.35538 0.35548 0.35585 0.35609 Eigenvalues --- 0.35835 0.36015 0.36182 0.36482 0.37717 Eigenvalues --- 0.39159 0.39236 0.40333 0.42551 0.42701 Eigenvalues --- 0.43030 0.43865 0.45803 0.45909 0.46617 Eigenvalues --- 0.46947 0.47075 0.47154 0.47499 0.47694 Eigenvalues --- 0.48054 0.49450 0.50022 0.50453 0.52889 Eigenvalues --- 0.53134 0.53663 0.54252 0.56112 0.60096 Eigenvalues --- 0.65043 0.68051 1.30049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.28428354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96245562D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 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-0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.348999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946505 6.664020 2 9 0 -2.012784 10.802630 2.890064 3 9 0 2.348988 9.531856 -0.058554 4 8 0 1.107083 8.410641 4.440557 5 7 0 1.134655 11.169482 5.058019 6 7 0 2.181903 10.899870 5.862984 7 7 0 2.704173 12.552638 4.414233 8 7 0 -0.482827 7.355917 6.490466 9 7 0 3.712399 4.226343 12.040527 10 6 0 3.095867 11.753442 5.441925 11 6 0 1.464732 12.150891 4.199217 12 6 0 -0.086664 10.392502 5.137516 13 6 0 -0.045096 9.172603 4.181972 14 6 0 -1.330095 8.307376 4.365557 15 6 0 -1.303030 7.078775 3.446442 16 6 0 -1.462950 7.860288 5.798197 17 6 0 -2.194780 7.255441 8.035232 18 6 0 -0.875931 7.013137 7.769420 19 6 0 2.938015 4.699504 11.321375 20 6 0 0.107562 6.424894 8.696866 21 6 0 -0.142893 6.373009 10.074337 22 6 0 0.779663 5.805106 10.938675 23 6 0 1.975810 5.286780 10.428240 24 6 0 2.242425 5.340823 9.055910 25 6 0 1.310259 5.907811 8.199581 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174492 9.354238 1.964878 28 6 0 1.264606 9.844105 0.671037 29 6 0 0.284938 10.642505 0.103248 30 6 0 -0.831515 10.958376 0.871056 31 6 0 -0.921439 10.467666 2.162813 32 1 0 4.075740 11.805737 5.894769 33 1 0 0.778470 12.534911 3.456754 34 1 0 0.975852 7.977033 5.303246 35 1 0 -2.195566 8.927416 4.118248 36 1 0 -2.751334 7.050687 8.937694 37 1 0 -1.056946 6.793877 10.479185 38 1 0 0.584549 5.768058 12.004344 39 1 0 3.171472 4.937951 8.668712 40 1 0 1.505914 5.947221 7.134309 41 1 0 1.965222 8.737801 2.372436 42 1 0 0.398074 11.004589 -0.911451 43 1 0 -1.631135 11.579051 0.484335 44 1 0 -0.934602 11.038096 4.903024 45 1 0 -0.171759 10.052254 6.171081 46 1 0 -0.414829 6.478782 3.655067 47 1 0 -2.190654 6.464208 3.610629 48 1 0 -1.282579 7.385420 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827353 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661091 4.226016 4.800152 0.000000 5 N 5.455143 3.839399 5.507790 2.827229 0.000000 6 N 5.986259 5.142286 6.079803 3.061829 1.348105 7 N 7.641742 5.256929 5.408984 4.439317 2.188829 8 N 2.555538 5.213780 7.459461 2.800426 4.383085 9 N 9.343929 12.639472 13.281383 9.058452 10.178770 10 C 7.259312 5.789158 5.979008 4.016505 2.082005 11 C 6.584678 3.952822 5.076403 3.765053 1.345234 12 C 4.072729 2.988174 5.802781 2.416311 1.449703 13 C 4.022282 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723125 3.831502 5.624931 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958233 4.271555 17 C 1.717015 6.252074 9.557053 5.015822 5.938741 18 C 2.539577 6.281784 8.832963 4.119064 5.354377 19 C 8.188856 11.525865 12.377454 8.029352 9.183808 20 C 3.984578 7.574919 9.556914 4.801916 6.066898 21 C 4.696791 8.644757 10.902444 6.119956 7.057034 22 C 6.071796 9.876900 11.717103 7.008677 7.967726 23 C 6.755482 10.156653 11.319576 6.809225 8.009557 24 C 6.293523 9.271235 10.032426 5.658115 7.154268 25 C 4.977549 7.949392 9.077965 4.520585 6.130695 26 C 5.240612 2.369373 3.620390 2.355542 2.962334 27 C 6.417436 3.621123 2.346331 2.650266 3.586673 28 C 7.575646 4.072362 1.343759 4.035953 4.584662 29 C 7.801411 3.615453 2.349474 4.946654 5.054649 30 C 6.868300 2.344365 3.607595 4.794837 4.630449 31 C 5.548475 1.353561 4.062746 3.678909 3.619708 32 H 8.064178 6.863279 6.602595 4.738600 3.123292 33 H 6.733463 3.333622 4.882854 4.252700 2.134318 34 H 4.167511 4.768584 5.749076 0.974407 3.205789 35 H 2.834128 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155163 10.634941 6.079563 6.864201 37 H 4.417866 8.635884 11.407930 6.615283 7.303292 38 H 6.771312 10.731410 12.759034 8.029144 8.816430 39 H 7.120634 9.729530 9.896748 5.847955 7.484498 40 H 4.918393 7.346418 8.080697 3.672030 5.632124 41 H 6.582735 4.511761 2.586023 2.262866 3.716890 42 H 8.833870 4.506055 2.588908 5.989595 6.017002 43 H 7.290959 2.556563 4.508561 5.760934 5.360590 44 H 4.095599 2.295632 6.137425 3.359446 2.079209 45 H 3.531128 3.836341 6.740426 2.706481 2.047883 46 H 4.207351 4.672725 5.545352 2.581723 5.135353 47 H 3.480963 4.401450 6.594068 3.918221 5.940726 48 H 4.619053 3.528794 4.881748 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478183 6.440003 0.000000 9 N 9.221736 11.335964 7.628717 0.000000 10 C 1.319548 1.359518 5.765823 10.028902 0.000000 11 C 2.201706 1.320549 5.659910 11.372626 2.088753 12 C 2.435184 3.602513 3.347876 10.005297 3.474669 13 C 3.281582 4.363148 2.970035 10.017043 4.256037 14 C 4.614915 5.856615 2.477575 10.049216 5.711661 15 C 5.708345 6.852552 3.164747 10.351289 6.721960 16 C 4.746390 6.426386 1.301641 8.885746 6.005530 17 C 6.095562 8.072897 2.308068 7.753231 7.412705 18 C 5.300145 7.400034 1.381214 6.860127 6.607791 19 C 8.295195 10.461119 6.488171 1.157900 9.184273 20 C 5.688514 7.914076 2.466488 5.385958 6.922285 21 C 6.605501 8.850446 3.731728 4.830875 7.803709 22 C 7.327042 9.581299 4.877034 3.508206 8.423881 23 C 7.238150 9.459995 5.082547 2.596100 8.242305 24 C 6.411041 8.588868 4.250777 3.508679 7.410191 25 C 5.580331 7.773389 2.869362 4.832234 6.705554 26 C 3.969619 4.256903 4.434585 11.373169 4.567136 27 C 4.312667 4.309180 5.217370 11.586846 4.640874 28 C 5.377025 4.839424 6.565848 12.915736 5.455314 29 C 6.069536 5.299613 7.224104 13.979029 6.134897 30 C 5.831249 5.253272 6.684091 13.810305 6.078594 31 C 4.848587 4.749849 5.348265 12.569638 5.342708 32 H 2.099577 2.151986 6.398147 9.764711 1.080719 33 H 3.230004 2.150677 6.133210 12.301276 3.149908 34 H 3.211050 4.971278 1.980663 8.182134 4.333007 35 H 5.108514 6.102236 3.321220 10.943795 6.143110 36 H 6.971863 8.971941 3.350852 7.706124 8.278047 37 H 6.975574 9.170224 4.068830 5.637081 8.198606 38 H 8.161087 10.398708 5.836389 3.487354 9.230216 39 H 6.663020 8.735126 4.893385 3.488283 7.541140 40 H 5.157709 7.243354 2.520724 5.648094 6.253344 41 H 4.111620 4.389529 4.986053 10.811006 4.449068 42 H 7.006139 6.006451 8.299227 14.989433 6.942928 43 H 6.628002 5.931852 7.431493 14.702423 6.852201 44 H 3.263929 3.971579 4.035161 10.905896 4.128779 45 H 2.520536 4.196359 2.732948 9.136647 3.755408 46 H 5.582468 6.869952 2.968751 9.613711 6.583304 47 H 6.623251 7.853286 3.464863 10.531726 7.699152 48 H 6.029779 6.830699 4.169717 11.309406 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956818 2.518862 1.506650 2.483361 17 C 7.216125 4.762568 4.810849 3.914174 4.677971 18 C 6.679937 4.355453 4.268884 3.669823 4.344521 19 C 10.412437 8.933029 8.937485 8.922830 9.255374 20 C 7.406605 5.333724 5.287484 4.936683 5.475790 21 C 8.395559 6.366450 6.524359 6.143402 6.765576 22 C 9.282166 7.446353 7.594294 7.342909 7.879936 23 C 9.283208 7.636358 7.628863 7.537183 7.918809 24 C 8.400553 6.804258 6.608371 6.600208 6.859800 25 C 7.416388 5.607146 5.351358 5.237281 5.549122 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591348 3.568493 2.536906 3.623829 3.675715 28 C 4.220115 4.698522 3.806954 4.769014 4.684301 29 C 4.521515 5.054151 4.348047 5.121370 5.137972 30 C 4.215626 4.367803 3.843124 4.414513 4.680411 31 C 3.560056 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181539 6.618162 7.567670 33 H 1.081516 2.857155 3.536851 4.810824 5.839706 34 H 4.344994 2.644031 1.931056 2.511131 3.073742 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138823 5.719225 5.868828 4.950113 5.679103 37 H 8.631017 6.513446 6.807134 6.304104 7.042811 38 H 10.121032 8.305982 8.554349 8.274362 8.861073 39 H 8.655394 7.268901 6.957689 7.080556 7.202528 40 H 6.863088 5.126793 4.639506 4.612946 4.771891 41 H 3.903435 3.820201 2.739498 3.875166 3.819336 42 H 5.345156 6.099149 5.430978 6.173195 6.107127 43 H 4.869470 5.044342 4.688180 5.085113 5.397612 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787991 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455089 2.421107 25 C 4.155659 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236401 5.759128 10.320610 6.778023 27 C 4.886955 7.253009 6.586175 10.598141 7.418832 28 C 6.137008 8.538144 7.936203 11.945581 8.800210 29 C 6.574822 8.974272 8.560965 12.969365 9.574444 30 C 5.854364 8.178975 7.946969 12.751157 9.092725 31 C 4.506403 6.813595 6.585581 11.491141 7.752206 32 H 6.800955 8.037797 7.141594 9.013379 7.249252 33 H 5.688446 7.594437 7.199036 11.309707 8.077203 34 H 2.491258 4.247040 3.231132 7.128124 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818062 2.735071 2.724640 4.588615 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027188 2.685653 4.597741 2.150615 41 H 4.925265 7.181243 6.338300 9.865985 6.985618 42 H 7.639988 10.041022 9.639102 13.994549 10.647899 43 H 6.488036 8.719366 8.630781 13.625224 9.850588 44 H 3.343494 5.070232 4.941656 9.816829 6.063084 45 H 2.571173 3.922987 3.505249 8.052834 4.428922 46 H 2.756832 4.791375 4.174453 8.554512 5.069077 47 H 2.695189 4.494794 4.396062 9.427248 5.581501 48 H 3.437663 5.711771 5.399371 10.229826 6.521304 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038542 9.087099 9.049374 7.956422 6.741358 27 C 8.739941 9.658223 9.424163 8.217708 7.125154 28 C 10.121839 11.044142 10.792499 9.567747 8.495614 29 C 10.855148 11.876517 11.753650 10.587244 9.434999 30 C 10.305347 11.424056 11.462454 10.392202 9.154380 31 C 8.942290 10.082111 10.176095 9.154744 7.887668 32 H 8.048614 8.503687 8.213335 7.426235 6.909817 33 H 9.089024 10.063271 10.127717 9.233017 8.166740 34 H 5.156336 6.042667 5.873921 4.757762 3.575229 35 H 6.798048 8.069636 8.394677 7.545854 6.169773 36 H 2.924922 4.245391 5.261082 5.279701 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131632 8.763883 7.502341 6.511024 42 H 11.934476 12.946263 12.797312 11.611553 10.479509 43 H 11.012987 12.183744 12.307883 11.286800 10.016974 44 H 7.009446 8.170188 8.489768 7.732974 6.498193 45 H 5.364055 6.455495 6.741305 6.028938 4.846399 46 H 6.425899 7.411586 7.280928 6.125770 4.894338 47 H 6.780941 7.934573 8.076235 7.110926 5.798659 48 H 7.825973 8.926855 8.916378 7.805779 6.523905 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465449 6.248028 7.018903 7.073674 33 H 3.043395 3.535422 3.903458 3.882110 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021419 4.065672 36 H 7.287440 8.326981 9.605653 10.008372 9.166590 37 H 8.326530 9.166689 10.530587 11.147764 10.474255 38 H 10.060936 10.677060 12.063187 12.864139 12.365062 39 H 8.193307 8.272420 9.574409 10.688367 10.633573 40 H 5.932042 6.200051 7.551014 8.542382 8.354854 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694717 4.801077 5.517398 5.290663 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667943 3.178250 3.939114 4.281687 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961670 4.921660 0.000000 35 H 2.796336 7.125309 4.721915 3.516439 0.000000 36 H 7.805335 8.858827 8.519209 5.287650 5.201735 37 H 9.092696 8.513523 9.254337 5.685286 6.805142 38 H 11.009543 9.271941 10.903632 7.066641 8.938741 39 H 9.468706 7.461833 9.518654 5.038168 8.088736 40 H 7.144385 6.516338 7.579660 2.784582 5.628423 41 H 3.371822 5.125753 4.123369 3.185477 4.516190 42 H 3.388289 7.777640 4.644115 6.937029 6.028224 43 H 2.134511 7.867185 3.944001 6.556891 4.533771 44 H 2.798985 5.164916 2.695695 3.630444 2.580867 45 H 4.098878 4.603509 3.799223 2.525211 3.094378 46 H 4.288901 7.318328 6.175759 2.625880 3.062902 47 H 4.442382 8.544994 6.759646 3.896197 2.514974 48 H 3.112251 7.776650 5.646731 3.726848 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305016 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867453 10.173460 7.452315 5.538387 42 H 11.070580 12.230853 13.938213 11.673704 9.567577 43 H 9.655061 11.096153 13.091506 11.582456 9.261790 44 H 5.956383 7.008704 8.972730 8.261479 6.070565 45 H 4.828846 5.473603 7.276901 6.600867 4.538027 46 H 5.804522 6.861500 8.438858 6.353925 4.009606 47 H 5.388500 6.969292 8.867966 7.527686 5.133051 48 H 6.710688 8.105677 9.918602 8.071376 5.681036 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552381 7.168955 6.066298 1.778141 0.000000 46 H 3.523202 6.480496 6.127454 4.755514 4.377113 47 H 4.896290 6.911279 6.020665 4.916137 4.848291 48 H 3.518212 5.184326 4.622898 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991843268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000012 0.000004 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2348 1315. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000043 -0.000003058 -0.000001257 2 9 -0.000001015 -0.000001327 -0.000000271 3 9 0.000001053 0.000003009 0.000000964 4 8 0.000000467 0.000000896 0.000000252 5 7 -0.000002076 0.000000701 0.000001048 6 7 -0.000002134 0.000001470 0.000001110 7 7 -0.000002920 0.000002215 0.000001820 8 7 0.000000635 -0.000000927 -0.000000567 9 7 0.000001231 0.000001257 0.000000097 10 6 -0.000002705 0.000002309 0.000001783 11 6 -0.000002564 0.000001175 0.000001220 12 6 -0.000001374 -0.000000193 0.000000328 13 6 -0.000000084 -0.000000031 0.000000052 14 6 0.000000573 -0.000001103 -0.000000656 15 6 0.000001883 -0.000000865 -0.000000916 16 6 0.000000425 -0.000001589 -0.000000749 17 6 0.000000117 -0.000002702 -0.000001158 18 6 0.000000449 -0.000001554 -0.000000855 19 6 0.000001321 0.000000623 0.000000173 20 6 0.000000609 -0.000000972 -0.000000562 21 6 0.000000133 -0.000001532 -0.000000690 22 6 0.000000141 -0.000000906 -0.000000481 23 6 0.000000955 0.000000169 -0.000000261 24 6 0.000001414 0.000000781 -0.000000242 25 6 0.000001229 0.000000194 -0.000000322 26 6 -0.000000008 0.000000450 0.000000144 27 6 0.000000519 0.000001518 0.000000511 28 6 0.000000639 0.000001908 0.000000586 29 6 0.000000077 0.000001265 0.000000502 30 6 -0.000000426 0.000000133 0.000000216 31 6 -0.000000449 -0.000000235 -0.000000021 32 1 -0.000002878 0.000003005 0.000002093 33 1 -0.000002651 0.000000872 0.000001077 34 1 0.000000498 0.000000575 0.000000091 35 1 0.000000129 -0.000001774 -0.000000798 36 1 0.000000014 -0.000003410 -0.000001452 37 1 -0.000000311 -0.000002428 -0.000000908 38 1 -0.000000010 -0.000001424 -0.000000541 39 1 0.000001910 0.000001614 0.000000137 40 1 0.000001578 0.000000606 -0.000000191 41 1 0.000000901 0.000002094 0.000000631 42 1 0.000000173 0.000001588 0.000000616 43 1 -0.000000796 -0.000000431 0.000000058 44 1 -0.000001912 -0.000000926 0.000000173 45 1 -0.000001524 -0.000000604 0.000000190 46 1 0.000002340 -0.000000189 -0.000000752 47 1 0.000002361 -0.000001644 -0.000001374 48 1 0.000002018 -0.000000606 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000074 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 18 114 DE= -7.73D-12 DEPred=-5.35D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00130 0.00205 0.00296 0.00366 0.00704 Eigenvalues --- 0.00833 0.01002 0.01271 0.01574 0.01644 Eigenvalues --- 0.01780 0.01845 0.01940 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02195 0.02199 0.02206 Eigenvalues --- 0.02212 0.02213 0.02230 0.02234 0.02247 Eigenvalues --- 0.02267 0.02269 0.02291 0.02338 0.02417 Eigenvalues --- 0.02490 0.02802 0.03034 0.03737 0.04424 Eigenvalues --- 0.04834 0.04941 0.05197 0.05412 0.05571 Eigenvalues --- 0.05663 0.06055 0.06088 0.06541 0.07137 Eigenvalues --- 0.08005 0.08344 0.08899 0.09510 0.12853 Eigenvalues --- 0.14960 0.15624 0.15952 0.15972 0.15989 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16013 Eigenvalues --- 0.16032 0.16074 0.16246 0.17626 0.17881 Eigenvalues --- 0.19071 0.20115 0.21982 0.22066 0.22148 Eigenvalues --- 0.22841 0.22950 0.23396 0.23745 0.24190 Eigenvalues --- 0.24667 0.24805 0.24947 0.24970 0.25108 Eigenvalues --- 0.25184 0.25846 0.25913 0.26395 0.27560 Eigenvalues --- 0.28870 0.29440 0.30182 0.30646 0.31452 Eigenvalues --- 0.33339 0.34010 0.34482 0.34556 0.34638 Eigenvalues --- 0.34689 0.34771 0.35001 0.35394 0.35492 Eigenvalues --- 0.35514 0.35544 0.35552 0.35599 0.35628 Eigenvalues --- 0.35845 0.36015 0.36279 0.36500 0.37996 Eigenvalues --- 0.39247 0.39407 0.40488 0.42566 0.42794 Eigenvalues --- 0.43146 0.43977 0.45822 0.46124 0.46627 Eigenvalues --- 0.46988 0.47170 0.47297 0.47503 0.47726 Eigenvalues --- 0.48082 0.49629 0.50422 0.50940 0.52950 Eigenvalues --- 0.53204 0.53672 0.54264 0.56144 0.60134 Eigenvalues --- 0.65097 0.68324 1.30371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.40599754D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22177 0.77823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 0.00000 -0.00000 2.08642 A55 2.10285 0.00000 -0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 0.00000 2.09389 A57 2.09022 0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 -0.00000 -0.00000 0.00000 0.00000 2.08671 A61 2.09357 -0.00000 0.00000 -0.00000 0.00000 2.09357 A62 2.10290 0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 -0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 0.00000 2.12957 A68 2.04670 0.00000 -0.00000 0.00000 -0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 0.00000 -0.00000 2.09484 A71 2.10040 0.00000 -0.00000 0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 -0.00000 0.00000 2.06809 A73 2.07374 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0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.586891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946500 6.664019 2 9 0 -2.012783 10.802635 2.890065 3 9 0 2.348983 9.531848 -0.058557 4 8 0 1.107080 8.410638 4.440556 5 7 0 1.134661 11.169478 5.058019 6 7 0 2.181906 10.899865 5.862988 7 7 0 2.704185 12.552627 4.414232 8 7 0 -0.482828 7.355921 6.490468 9 7 0 3.712404 4.226354 12.040528 10 6 0 3.095874 11.753432 5.441927 11 6 0 1.464743 12.150883 4.199215 12 6 0 -0.086661 10.392503 5.137516 13 6 0 -0.045097 9.172603 4.181971 14 6 0 -1.330098 8.307379 4.365559 15 6 0 -1.303039 7.078780 3.446442 16 6 0 -1.462953 7.860290 5.798198 17 6 0 -2.194783 7.255436 8.035231 18 6 0 -0.875932 7.013137 7.769421 19 6 0 2.938019 4.699514 11.321375 20 6 0 0.107562 6.424895 8.696866 21 6 0 -0.142904 6.372989 10.074335 22 6 0 0.779654 5.805088 10.938673 23 6 0 1.975812 5.286786 10.428241 24 6 0 2.242437 5.340851 9.055914 25 6 0 1.310270 5.907837 8.199584 26 6 0 0.060304 9.664761 2.743496 27 6 0 1.174488 9.354235 1.964876 28 6 0 1.264603 9.844100 0.671035 29 6 0 0.284936 10.642503 0.103248 30 6 0 -0.831515 10.958377 0.871056 31 6 0 -0.921439 10.467668 2.162814 32 1 0 4.075746 11.805725 5.894774 33 1 0 0.778485 12.534903 3.456749 34 1 0 0.975850 7.977032 5.303245 35 1 0 -2.195568 8.927422 4.118252 36 1 0 -2.751338 7.050680 8.937691 37 1 0 -1.056966 6.793837 10.479181 38 1 0 0.584532 5.768024 12.004340 39 1 0 3.171494 4.937997 8.668718 40 1 0 1.505934 5.947263 7.134314 41 1 0 1.965218 8.737795 2.372434 42 1 0 0.398072 11.004587 -0.911452 43 1 0 -1.631134 11.579054 0.484335 44 1 0 -0.934597 11.038100 4.903024 45 1 0 -0.171757 10.052254 6.171081 46 1 0 -0.414839 6.478784 3.655063 47 1 0 -2.190664 6.464214 3.610631 48 1 0 -1.282591 7.385425 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827358 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455151 3.839401 5.507791 2.827228 0.000000 6 N 5.986264 5.142289 6.079809 3.061831 1.348105 7 N 7.641750 5.256933 5.408985 4.439314 2.188829 8 N 2.555538 5.213780 7.459460 2.800424 4.383081 9 N 9.343930 12.639470 13.281380 9.058450 10.178760 10 C 7.259318 5.789161 5.979014 4.016505 2.082005 11 C 6.584687 3.952825 5.076401 3.765049 1.345234 12 C 4.072737 2.988175 5.802781 2.416311 1.449703 13 C 4.022285 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723121 3.831500 5.624930 2.927590 5.027263 16 C 1.734242 4.173362 7.185161 2.958233 4.271555 17 C 1.717015 6.252078 9.557053 5.015822 5.938746 18 C 2.539577 6.281786 8.832962 4.119064 5.354377 19 C 8.188857 11.525863 12.377451 8.029350 9.183799 20 C 3.984578 7.574920 9.556912 4.801915 6.066894 21 C 4.696790 8.644764 10.902449 6.119962 7.057046 22 C 6.071795 9.876905 11.717107 7.008682 7.967734 23 C 6.755482 10.156652 11.319573 6.809223 8.009549 24 C 6.293524 9.271228 10.032417 5.658105 7.154245 25 C 4.977551 7.949385 9.077955 4.520574 6.130672 26 C 5.240615 2.369373 3.620390 2.355542 2.962335 27 C 6.417438 3.621123 2.346331 2.650266 3.586674 28 C 7.575647 4.072362 1.343759 4.035953 4.584663 29 C 7.801414 3.615453 2.349474 4.946654 5.054651 30 C 6.868303 2.344365 3.607595 4.794837 4.630451 31 C 5.548479 1.353561 4.062746 3.678909 3.619710 32 H 8.064183 6.863282 6.602604 4.738601 3.123291 33 H 6.733474 3.333625 4.882845 4.252695 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205787 35 H 2.834128 2.249061 6.201936 3.358337 4.123154 36 H 2.452944 7.155167 10.634941 6.079564 6.864207 37 H 4.417865 8.635897 11.407941 6.615295 7.303318 38 H 6.771311 10.731419 12.759042 8.029153 8.816446 39 H 7.120636 9.729518 9.896733 5.847939 7.484463 40 H 4.918395 7.346404 8.080680 3.672007 5.632085 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833872 4.506055 2.588908 5.989595 6.017004 43 H 7.290963 2.556563 4.508561 5.760934 5.360593 44 H 4.095609 2.295633 6.137425 3.359446 2.079210 45 H 3.531136 3.836341 6.740426 2.706482 2.047882 46 H 4.207347 4.672722 5.545348 2.581724 5.135352 47 H 3.480955 4.401449 6.594067 3.918221 5.940726 48 H 4.619048 3.528790 4.881748 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439997 0.000000 9 N 9.221723 11.335948 7.628718 0.000000 10 C 1.319548 1.359518 5.765817 10.028885 0.000000 11 C 2.201706 1.320549 5.659906 11.372613 2.088753 12 C 2.435184 3.602513 3.347874 10.005292 3.474669 13 C 3.281583 4.363148 2.970033 10.017041 4.256038 14 C 4.614916 5.856615 2.477575 10.049217 5.711661 15 C 5.708347 6.852552 3.164750 10.351295 6.721961 16 C 4.746389 6.426385 1.301641 8.885746 6.005529 17 C 6.095564 8.072902 2.308068 7.753232 7.412708 18 C 5.300143 7.400032 1.381214 6.860128 6.607788 19 C 8.295183 10.461104 6.488171 1.157900 9.184258 20 C 5.688508 7.914070 2.466488 5.385958 6.922278 21 C 6.605512 8.850458 3.731730 4.830875 7.803720 22 C 7.327048 9.581306 4.877035 3.508206 8.423887 23 C 7.238139 9.459982 5.082548 2.596100 8.242291 24 C 6.411012 8.588837 4.250775 3.508679 7.410158 25 C 5.580302 7.773360 2.869360 4.832234 6.705522 26 C 3.969622 4.256904 4.434584 11.373166 4.567139 27 C 4.312672 4.309180 5.217369 11.586843 4.640879 28 C 5.377030 4.839426 6.565847 12.915734 5.455320 29 C 6.069542 5.299616 7.224103 13.979026 6.134903 30 C 5.831253 5.253276 6.684091 13.810302 6.078599 31 C 4.848590 4.749852 5.348265 12.569636 5.342713 32 H 2.099577 2.151986 6.398141 9.764690 1.080719 33 H 3.230004 2.150677 6.133206 12.301265 3.149908 34 H 3.211049 4.971273 1.980661 8.182133 4.333005 35 H 5.108513 6.102237 3.321220 10.943794 6.143110 36 H 6.971866 8.971947 3.350852 7.706126 8.278051 37 H 6.975600 9.170252 4.068833 5.637080 8.198633 38 H 8.161103 10.398726 5.836391 3.487354 9.230233 39 H 6.662978 8.735079 4.893383 3.488284 7.541090 40 H 5.157662 7.243306 2.520720 5.648094 6.253294 41 H 4.111625 4.389528 4.986051 10.811003 4.449071 42 H 7.006144 6.006455 8.299226 14.989430 6.942934 43 H 6.628006 5.931857 7.431493 14.702421 6.852206 44 H 3.263929 3.971580 4.035160 10.905891 4.128779 45 H 2.520534 4.196359 2.732945 9.136642 3.755407 46 H 5.582470 6.869950 2.968756 9.613719 6.583304 47 H 6.623252 7.853286 3.464866 10.531732 7.699152 48 H 6.029783 6.830700 4.169720 11.309413 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956819 2.518863 1.506650 2.483361 17 C 7.216131 4.762574 4.810851 3.914174 4.677969 18 C 6.679937 4.355454 4.268884 3.669824 4.344522 19 C 10.412426 8.933025 8.937483 8.922831 9.255379 20 C 7.406601 5.333723 5.287483 4.936683 5.475793 21 C 8.395572 6.366462 6.524366 6.143405 6.765576 22 C 9.282174 7.446361 7.594299 7.342911 7.879938 23 C 9.283199 7.636354 7.628861 7.537184 7.918814 24 C 8.400528 6.804243 6.608362 6.600207 6.859808 25 C 7.416363 5.607130 5.351348 5.237280 5.549130 26 C 3.205053 2.506499 1.523988 2.531164 3.006682 27 C 3.591345 3.568493 2.536906 3.623829 3.675714 28 C 4.220113 4.698522 3.806954 4.769014 4.684300 29 C 4.521516 5.054151 4.348047 5.121370 5.137970 30 C 4.215627 4.367803 3.843125 4.414513 4.680409 31 C 3.560057 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181541 6.618162 7.567672 33 H 1.081516 2.857155 3.536848 4.810823 5.839703 34 H 4.344989 2.644030 1.931056 2.511132 3.073745 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138831 5.719232 5.868830 4.950112 5.679100 37 H 8.631044 6.513468 6.807147 6.304109 7.042809 38 H 10.121049 8.305996 8.554358 8.274365 8.861073 39 H 8.655355 7.268878 6.957675 7.080554 7.202538 40 H 6.863047 5.126765 4.639488 4.612942 4.771903 41 H 3.903431 3.820202 2.739498 3.875166 3.819336 42 H 5.345156 6.099149 5.430978 6.173195 6.107125 43 H 4.869473 5.044342 4.688180 5.085113 5.397610 44 H 2.736872 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000136 4.197923 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861040 6.236403 5.759129 10.320608 6.778022 27 C 4.886954 7.253010 6.586175 10.598139 7.418831 28 C 6.137008 8.538144 7.936203 11.945578 8.800209 29 C 6.574822 8.974273 8.560965 12.969363 9.574443 30 C 5.854365 8.178977 7.946970 12.751155 9.092724 31 C 4.506404 6.813598 6.585582 11.491139 7.752206 32 H 6.800953 8.037799 7.141590 9.013360 7.249243 33 H 5.688448 7.594444 7.199037 11.309698 8.077200 34 H 2.491257 4.247041 3.231131 7.128122 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735067 2.724641 4.588615 2.160761 38 H 6.861922 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776131 4.027191 2.685654 4.597741 2.150615 41 H 4.925264 7.181243 6.338299 9.865982 6.985616 42 H 7.639988 10.041023 9.639103 13.994547 10.647899 43 H 6.488037 8.719369 8.630782 13.625222 9.850588 44 H 3.343497 5.070240 4.941659 9.816825 6.063084 45 H 2.571174 3.922994 3.505251 8.052830 4.428921 46 H 2.756833 4.791373 4.174456 8.554519 5.069082 47 H 2.695188 4.494789 4.396062 9.427254 5.581503 48 H 3.437663 5.711769 5.399372 10.229832 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087104 9.049372 7.956414 6.741349 27 C 8.739947 9.658228 9.424160 8.217699 7.125144 28 C 10.121844 11.044147 10.792497 9.567738 8.495605 29 C 10.855154 11.876522 11.753648 10.587235 9.434990 30 C 10.305354 11.424061 11.462453 10.392193 9.154372 31 C 8.942297 10.082116 10.176094 9.154736 7.887660 32 H 8.048624 8.503692 8.213318 7.426198 6.909782 33 H 9.089037 10.063279 10.127709 9.232994 8.166718 34 H 5.156341 6.042671 5.873919 4.757753 3.575218 35 H 6.798050 8.069638 8.394677 7.545852 6.169771 36 H 2.924919 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131636 8.763880 7.502331 6.511013 42 H 11.934482 12.946267 12.797310 11.611544 10.479501 43 H 11.012994 12.183749 12.307882 11.286793 10.016967 44 H 7.009457 8.170197 8.489765 7.732961 6.498179 45 H 5.364067 6.455504 6.741302 6.028923 4.846383 46 H 6.425900 7.411589 7.280935 6.125781 4.894349 47 H 6.780937 7.934571 8.076240 7.110937 5.798670 48 H 7.825974 8.926857 8.916383 7.805787 6.523912 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465455 6.248035 7.018911 7.073680 33 H 3.043391 3.535415 3.903451 3.882105 3.429773 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287442 8.326982 9.605654 10.008374 9.166593 37 H 8.326543 9.166701 10.530599 11.147776 10.474268 38 H 10.060945 10.677068 12.063196 12.864148 12.365071 39 H 8.193293 8.272405 9.574394 10.688353 10.633560 40 H 5.932026 6.200033 7.550998 8.542366 8.354840 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347711 3.694713 4.801073 5.517394 5.290659 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667943 3.178251 3.939114 4.281685 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961668 4.921655 0.000000 35 H 2.796337 7.125309 4.721916 3.516438 0.000000 36 H 7.805338 8.858830 8.519219 5.287651 5.201734 37 H 9.092709 8.513550 9.254365 5.685297 6.805146 38 H 11.009552 9.271958 10.903650 7.066648 8.938744 39 H 9.468693 7.461777 9.518618 5.038154 8.088733 40 H 7.144370 6.516285 7.579622 2.784559 5.628419 41 H 3.371822 5.125759 4.123361 3.185477 4.516190 42 H 3.388289 7.777649 4.644110 6.937029 6.028225 43 H 2.134511 7.867191 3.944002 6.556891 4.533772 44 H 2.798985 5.164916 2.695697 3.630443 2.580867 45 H 4.098878 4.603508 3.799224 2.525210 3.094376 46 H 4.288898 7.318330 6.175753 2.625884 3.062902 47 H 4.442381 8.544995 6.759644 3.896199 2.514975 48 H 3.112248 7.776654 5.646727 3.726852 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305006 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867463 10.173467 7.452299 5.538368 42 H 11.070582 12.230865 13.938222 11.673689 9.567562 43 H 9.655064 11.096166 13.091515 11.582443 9.261776 44 H 5.956392 7.008727 8.972744 8.261458 6.070541 45 H 4.828853 5.473628 7.276916 6.600844 4.537997 46 H 5.804520 6.861499 8.438859 6.353939 4.009623 47 H 5.388494 6.969282 8.867961 7.527703 5.133070 48 H 6.710685 8.105676 9.918603 8.071386 5.681046 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480491 6.127450 4.755514 4.377114 47 H 4.896290 6.911279 6.020664 4.916138 4.848290 48 H 3.518214 5.184324 4.622895 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992303017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3056 2897. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000144 -0.000003038 -0.000001328 2 9 -0.000000997 -0.000001331 -0.000000272 3 9 0.000001096 0.000003005 0.000000927 4 8 0.000000477 0.000000859 0.000000266 5 7 -0.000002169 0.000000860 0.000000902 6 7 -0.000002014 0.000001377 0.000001210 7 7 -0.000003029 0.000002189 0.000001830 8 7 0.000000631 -0.000000944 -0.000000550 9 7 0.000001240 0.000001234 0.000000119 10 6 -0.000002662 0.000002336 0.000001743 11 6 -0.000002547 0.000001189 0.000001257 12 6 -0.000001409 -0.000000374 0.000000282 13 6 -0.000000143 0.000000104 0.000000045 14 6 0.000000628 -0.000001116 -0.000000604 15 6 0.000001900 -0.000000859 -0.000000890 16 6 0.000000272 -0.000001554 -0.000000811 17 6 0.000000125 -0.000002716 -0.000001167 18 6 0.000000472 -0.000001573 -0.000000768 19 6 0.000001212 0.000000714 0.000000044 20 6 0.000000600 -0.000000966 -0.000000551 21 6 0.000000173 -0.000001488 -0.000000741 22 6 0.000000352 -0.000000951 -0.000000518 23 6 0.000000918 0.000000171 -0.000000188 24 6 0.000001353 0.000000736 -0.000000149 25 6 0.000001219 0.000000128 -0.000000286 26 6 0.000000030 0.000000418 0.000000148 27 6 0.000000554 0.000001519 0.000000475 28 6 0.000000528 0.000001923 0.000000696 29 6 0.000000139 0.000001256 0.000000454 30 6 -0.000000404 0.000000132 0.000000181 31 6 -0.000000493 -0.000000236 0.000000055 32 1 -0.000002879 0.000003000 0.000002092 33 1 -0.000002617 0.000000869 0.000001125 34 1 0.000000511 0.000000573 0.000000080 35 1 0.000000121 -0.000001779 -0.000000804 36 1 0.000000028 -0.000003422 -0.000001428 37 1 -0.000000315 -0.000002357 -0.000000901 38 1 0.000000011 -0.000001371 -0.000000563 39 1 0.000001869 0.000001575 0.000000133 40 1 0.000001547 0.000000572 -0.000000220 41 1 0.000000889 0.000002110 0.000000623 42 1 0.000000165 0.000001587 0.000000628 43 1 -0.000000811 -0.000000427 0.000000057 44 1 -0.000001905 -0.000000908 0.000000143 45 1 -0.000001516 -0.000000580 0.000000214 46 1 0.000002329 -0.000000185 -0.000000761 47 1 0.000002353 -0.000001649 -0.000001378 48 1 0.000002025 -0.000000613 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003422 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000017 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 18 115 DE= -5.91D-12 DEPred=-2.59D-11 R= 2.29D-01 Trust test= 2.29D-01 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00196 0.00275 0.00351 0.00417 0.00702 Eigenvalues --- 0.00788 0.00999 0.01270 0.01509 0.01640 Eigenvalues --- 0.01778 0.01838 0.01937 0.02099 0.02111 Eigenvalues --- 0.02152 0.02161 0.02195 0.02198 0.02205 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02246 Eigenvalues --- 0.02266 0.02268 0.02290 0.02323 0.02417 Eigenvalues --- 0.02490 0.02809 0.03042 0.03727 0.04282 Eigenvalues --- 0.04704 0.04986 0.05143 0.05338 0.05557 Eigenvalues --- 0.05661 0.06035 0.06056 0.06531 0.07129 Eigenvalues --- 0.07867 0.08334 0.08767 0.09342 0.12647 Eigenvalues --- 0.14363 0.15498 0.15886 0.15968 0.15977 Eigenvalues --- 0.15993 0.16001 0.16004 0.16005 0.16010 Eigenvalues --- 0.16019 0.16033 0.16217 0.17562 0.17828 Eigenvalues --- 0.19061 0.19368 0.21793 0.21987 0.22034 Eigenvalues --- 0.22827 0.22939 0.23331 0.23700 0.24103 Eigenvalues --- 0.24630 0.24802 0.24888 0.24965 0.25106 Eigenvalues --- 0.25185 0.25666 0.25910 0.26178 0.26942 Eigenvalues --- 0.28848 0.29447 0.29954 0.30592 0.31249 Eigenvalues --- 0.33292 0.33888 0.34410 0.34537 0.34625 Eigenvalues --- 0.34661 0.34744 0.34982 0.35383 0.35489 Eigenvalues --- 0.35513 0.35533 0.35551 0.35589 0.35620 Eigenvalues --- 0.35832 0.36016 0.36239 0.36461 0.37843 Eigenvalues --- 0.38723 0.39227 0.40288 0.42543 0.42735 Eigenvalues --- 0.42982 0.43903 0.45820 0.46075 0.46414 Eigenvalues --- 0.46757 0.47051 0.47216 0.47495 0.47718 Eigenvalues --- 0.48048 0.49047 0.50377 0.50678 0.52813 Eigenvalues --- 0.53170 0.53671 0.54238 0.56009 0.60052 Eigenvalues --- 0.65021 0.68062 1.29833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.07544656D-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= 1.96192967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.347049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946496 6.664017 2 9 0 -2.012782 10.802635 2.890067 3 9 0 2.348985 9.531853 -0.058556 4 8 0 1.107081 8.410637 4.440556 5 7 0 1.134659 11.169478 5.058019 6 7 0 2.181909 10.899864 5.862982 7 7 0 2.704179 12.552632 4.414231 8 7 0 -0.482828 7.355919 6.490467 9 7 0 3.712403 4.226356 12.040530 10 6 0 3.095873 11.753434 5.441921 11 6 0 1.464737 12.150886 4.199217 12 6 0 -0.086661 10.392500 5.137518 13 6 0 -0.045096 9.172602 4.181972 14 6 0 -1.330097 8.307378 4.365558 15 6 0 -1.303036 7.078778 3.446441 16 6 0 -1.462952 7.860287 5.798197 17 6 0 -2.194784 7.255432 8.035229 18 6 0 -0.875933 7.013135 7.769420 19 6 0 2.938017 4.699515 11.321377 20 6 0 0.107561 6.424894 8.696866 21 6 0 -0.142900 6.372999 10.074336 22 6 0 0.779658 5.805100 10.938675 23 6 0 1.975811 5.286787 10.428242 24 6 0 2.242431 5.340839 9.055913 25 6 0 1.310264 5.907824 8.199583 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174489 9.354236 1.964877 28 6 0 1.264604 9.844104 0.671036 29 6 0 0.284937 10.642507 0.103250 30 6 0 -0.831514 10.958380 0.871058 31 6 0 -0.921438 10.467669 2.162815 32 1 0 4.075747 11.805727 5.894764 33 1 0 0.778475 12.534908 3.456755 34 1 0 0.975851 7.977031 5.303245 35 1 0 -2.195567 8.927420 4.118250 36 1 0 -2.751339 7.050673 8.937689 37 1 0 -1.056958 6.793857 10.479182 38 1 0 0.584540 5.768044 12.004343 39 1 0 3.171484 4.937977 8.668717 40 1 0 1.505924 5.947242 7.134312 41 1 0 1.965219 8.737797 2.372434 42 1 0 0.398073 11.004591 -0.911449 43 1 0 -1.631133 11.579057 0.484338 44 1 0 -0.934598 11.038096 4.903027 45 1 0 -0.171754 10.052251 6.171083 46 1 0 -0.414836 6.478783 3.655063 47 1 0 -2.190661 6.464212 3.610629 48 1 0 -1.282586 7.385424 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827358 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226017 4.800151 0.000000 5 N 5.455152 3.839398 5.507790 2.827229 0.000000 6 N 5.986269 5.142286 6.079801 3.061829 1.348105 7 N 7.641752 5.256928 5.408982 4.439317 2.188829 8 N 2.555538 5.213779 7.459461 2.800425 4.383082 9 N 9.343929 12.639469 13.281381 9.058451 10.178761 10 C 7.259322 5.789157 5.979006 4.016505 2.082005 11 C 6.584687 3.952821 5.076402 3.765053 1.345234 12 C 4.072737 2.988175 5.802781 2.416311 1.449703 13 C 4.022285 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723120 3.831501 5.624930 2.927589 5.027263 16 C 1.734242 4.173361 7.185162 2.958234 4.271557 17 C 1.717015 6.252077 9.557054 5.015824 5.938748 18 C 2.539577 6.281785 8.832963 4.119065 5.354378 19 C 8.188857 11.525862 12.377453 8.029350 9.183800 20 C 3.984578 7.574919 9.556913 4.801916 6.066896 21 C 4.696790 8.644759 10.902446 6.119959 7.057039 22 C 6.071795 9.876901 11.717105 7.008679 7.967728 23 C 6.755482 10.156651 11.319575 6.809224 8.009550 24 C 6.293523 9.271231 10.032422 5.658110 7.154254 25 C 4.977550 7.949388 9.077961 4.520580 6.130682 26 C 5.240615 2.369373 3.620390 2.355542 2.962334 27 C 6.417438 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584661 29 C 7.801413 3.615453 2.349474 4.946654 5.054648 30 C 6.868303 2.344365 3.607594 4.794837 4.630448 31 C 5.548479 1.353561 4.062747 3.678909 3.619707 32 H 8.064189 6.863278 6.602593 4.738600 3.123292 33 H 6.733471 3.333620 4.882853 4.252700 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205788 35 H 2.834129 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155167 10.634941 6.079565 6.864210 37 H 4.417865 8.635889 11.407935 6.615289 7.303304 38 H 6.771311 10.731413 12.759038 8.029148 8.816435 39 H 7.120635 9.729524 9.896742 5.847946 7.484477 40 H 4.918394 7.346411 8.080689 3.672018 5.632103 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833872 4.506055 2.588908 5.989595 6.017001 43 H 7.290962 2.556563 4.508561 5.760934 5.360589 44 H 4.095607 2.295633 6.137426 3.359446 2.079209 45 H 3.531139 3.836343 6.740425 2.706481 2.047883 46 H 4.207346 4.672724 5.545350 2.581723 5.135353 47 H 3.480955 4.401450 6.594067 3.918221 5.940726 48 H 4.619049 3.528793 4.881747 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478181 6.440000 0.000000 9 N 9.221726 11.335953 7.628718 0.000000 10 C 1.319548 1.359518 5.765821 10.028891 0.000000 11 C 2.201706 1.320549 5.659908 11.372616 2.088753 12 C 2.435184 3.602513 3.347872 10.005289 3.474669 13 C 3.281581 4.363148 2.970033 10.017040 4.256037 14 C 4.614916 5.856615 2.477575 10.049216 5.711661 15 C 5.708345 6.852552 3.164750 10.351295 6.721960 16 C 4.746392 6.426387 1.301641 8.885746 6.005532 17 C 6.095570 8.072905 2.308068 7.753232 7.412713 18 C 5.300147 7.400036 1.381214 6.860128 6.607793 19 C 8.295186 10.461109 6.488171 1.157900 9.184263 20 C 5.688512 7.914074 2.466488 5.385958 6.922284 21 C 6.605508 8.850452 3.731728 4.830875 7.803717 22 C 7.327045 9.581302 4.877034 3.508207 8.423885 23 C 7.238143 9.459987 5.082547 2.596101 8.242297 24 C 6.411024 8.588852 4.250776 3.508679 7.410173 25 C 5.580316 7.773375 2.869362 4.832234 6.705538 26 C 3.969618 4.256902 4.434584 11.373166 4.567135 27 C 4.312665 4.309179 5.217369 11.586844 4.640873 28 C 5.377023 4.839422 6.565848 12.915735 5.455312 29 C 6.069535 5.299610 7.224103 13.979027 6.134895 30 C 5.831247 5.253270 6.684091 13.810302 6.078592 31 C 4.848586 4.749847 5.348265 12.569635 5.342707 32 H 2.099577 2.151986 6.398145 9.764698 1.080719 33 H 3.230004 2.150677 6.133207 12.301267 3.149908 34 H 3.211049 4.971277 1.980662 8.182133 4.333007 35 H 5.108514 6.102235 3.321220 10.943794 6.143110 36 H 6.971873 8.971951 3.350852 7.706125 8.278058 37 H 6.975589 9.170239 4.068831 5.637081 8.198622 38 H 8.161095 10.398716 5.836390 3.487354 9.230225 39 H 6.662995 8.735101 4.893385 3.488284 7.541112 40 H 5.157684 7.243331 2.520723 5.648095 6.253319 41 H 4.111619 4.389529 4.986052 10.811005 4.449067 42 H 7.006137 6.006448 8.299227 14.989431 6.942925 43 H 6.628001 5.931849 7.431493 14.702420 6.852198 44 H 3.263929 3.971580 4.035157 10.905887 4.128779 45 H 2.520536 4.196359 2.732944 9.136638 3.755408 46 H 5.582468 6.869952 2.968755 9.613719 6.583304 47 H 6.623252 7.853285 3.464867 10.531734 7.699152 48 H 6.029779 6.830698 4.169719 11.309413 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216132 4.762574 4.810851 3.914174 4.677969 18 C 6.679938 4.355453 4.268884 3.669824 4.344522 19 C 10.412429 8.933022 8.937482 8.922830 9.255379 20 C 7.406603 5.333722 5.287483 4.936683 5.475793 21 C 8.395564 6.366453 6.524362 6.143403 6.765577 22 C 9.282168 7.446353 7.594295 7.342910 7.879939 23 C 9.283201 7.636352 7.628861 7.537184 7.918814 24 C 8.400539 6.804247 6.608365 6.600208 6.859807 25 C 7.416375 5.607135 5.351353 5.237281 5.549129 26 C 3.205053 2.506499 1.523988 2.531164 3.006683 27 C 3.591347 3.568493 2.536906 3.623829 3.675714 28 C 4.220113 4.698522 3.806954 4.769013 4.684300 29 C 4.521513 5.054151 4.348047 5.121370 5.137971 30 C 4.215623 4.367803 3.843125 4.414513 4.680410 31 C 3.560054 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181539 6.618162 7.567670 33 H 1.081516 2.857155 3.536850 4.810823 5.839705 34 H 4.344992 2.644029 1.931056 2.511132 3.073744 35 H 4.878023 2.762761 2.165340 1.093001 2.159957 36 H 8.138832 5.719232 5.868831 4.950113 5.679100 37 H 8.631030 6.513454 6.807139 6.304106 7.042810 38 H 10.121038 8.305985 8.554352 8.274363 8.861075 39 H 8.655373 7.268886 6.957681 7.080556 7.202536 40 H 6.863067 5.126777 4.639497 4.612945 4.771900 41 H 3.903434 3.820201 2.739498 3.875166 3.819335 42 H 5.345154 6.099149 5.430978 6.173195 6.107126 43 H 4.869468 5.044342 4.688180 5.085113 5.397612 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236403 5.759129 10.320608 6.778022 27 C 4.886955 7.253010 6.586175 10.598140 7.418832 28 C 6.137008 8.538144 7.936203 11.945579 8.800209 29 C 6.574822 8.974273 8.560965 12.969363 9.574443 30 C 5.854365 8.178977 7.946970 12.751154 9.092724 31 C 4.506404 6.813598 6.585582 11.491138 7.752205 32 H 6.800957 8.037806 7.141597 9.013369 7.249251 33 H 5.688447 7.594443 7.199037 11.309699 8.077201 34 H 2.491259 4.247042 3.231133 7.128122 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724640 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181244 6.338300 9.865984 6.985617 42 H 7.639988 10.041023 9.639103 13.994547 10.647899 43 H 6.488037 8.719368 8.630781 13.625221 9.850587 44 H 3.343495 5.070237 4.941656 9.816821 6.063081 45 H 2.571175 3.922995 3.505250 8.052826 4.428919 46 H 2.756832 4.791372 4.174454 8.554519 5.069081 47 H 2.695188 4.494789 4.396063 9.427256 5.581504 48 H 3.437663 5.711769 5.399372 10.229831 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038544 9.087101 9.049372 7.956418 6.741354 27 C 8.739944 9.658225 9.424161 8.217704 7.125149 28 C 10.121841 11.044144 10.792498 9.567742 8.495610 29 C 10.855151 11.876518 11.753649 10.587240 9.434995 30 C 10.305350 11.424057 11.462452 10.392197 9.154376 31 C 8.942293 10.082112 10.176093 9.154739 7.887664 32 H 8.048623 8.503691 8.213327 7.426216 6.909800 33 H 9.089028 10.063272 10.127710 9.233004 8.166729 34 H 5.156339 6.042669 5.873920 4.757757 3.575223 35 H 6.798048 8.069636 8.394677 7.545853 6.169772 36 H 2.924921 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763882 7.502337 6.511019 42 H 11.934478 12.946264 12.797310 11.611548 10.479505 43 H 11.012989 12.183745 12.307881 11.286796 10.016971 44 H 7.009447 8.170188 8.489761 7.732963 6.498183 45 H 5.364058 6.455495 6.741298 6.028925 4.846387 46 H 6.425901 7.411589 7.280934 6.125779 4.894346 47 H 6.780941 7.934575 8.076242 7.110935 5.798668 48 H 7.825974 8.926858 8.916383 7.805785 6.523910 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465447 6.248025 7.018900 7.073672 33 H 3.043394 3.535421 3.903457 3.882108 3.429772 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065673 36 H 7.287442 8.326983 9.605654 10.008374 9.166593 37 H 8.326535 9.166695 10.530592 11.147769 10.474260 38 H 10.060939 10.677064 12.063191 12.864143 12.365065 39 H 8.193300 8.272412 9.574401 10.688360 10.633566 40 H 5.932034 6.200042 7.551007 8.542375 8.354848 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347712 3.694715 4.801075 5.517396 5.290662 47 H 4.007778 4.731276 5.657183 5.990696 5.435997 48 H 2.667943 3.178249 3.939114 4.281686 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961670 4.921659 0.000000 35 H 2.796336 7.125309 4.721914 3.516439 0.000000 36 H 7.805338 8.858839 8.519217 5.287652 5.201735 37 H 9.092701 8.513541 9.254348 5.685292 6.805143 38 H 11.009546 9.271952 10.903638 7.066644 8.938742 39 H 9.468699 7.461802 9.518634 5.038160 8.088735 40 H 7.144378 6.516312 7.579641 2.784570 5.628421 41 H 3.371822 5.125752 4.123369 3.185477 4.516189 42 H 3.388289 7.777637 4.644113 6.937029 6.028224 43 H 2.134511 7.867183 3.943998 6.556891 4.533771 44 H 2.798986 5.164916 2.695695 3.630443 2.580866 45 H 4.098878 4.603509 3.799223 2.525209 3.094379 46 H 4.288900 7.318329 6.175757 2.625883 3.062902 47 H 4.442382 8.544994 6.759645 3.896199 2.514974 48 H 3.112250 7.776650 5.646729 3.726850 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867458 10.173463 7.452307 5.538378 42 H 11.070582 12.230858 13.938216 11.673697 9.567570 43 H 9.655064 11.096158 13.091508 11.582449 9.261783 44 H 5.956390 7.008711 8.972731 8.261464 6.070550 45 H 4.828855 5.473613 7.276904 6.600850 4.538008 46 H 5.804519 6.861500 8.438861 6.353936 4.009617 47 H 5.388494 6.969288 8.867966 7.527699 5.133064 48 H 6.710685 8.105677 9.918604 8.071384 5.681043 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523201 6.480494 6.127453 4.755513 4.377113 47 H 4.896289 6.911279 6.020664 4.916137 4.848292 48 H 3.518212 5.184325 4.622897 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992274861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000009 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3478. Iteration 1 A*A^-1 deviation from orthogonality is 4.62D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2086 342. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000003048 -0.000001311 2 9 -0.000000988 -0.000001332 -0.000000252 3 9 0.000001059 0.000003007 0.000000966 4 8 0.000000434 0.000000886 0.000000273 5 7 -0.000002112 0.000000776 0.000000760 6 7 -0.000002071 0.000001488 0.000001441 7 7 -0.000003133 0.000002127 0.000001743 8 7 0.000000684 -0.000000965 -0.000000576 9 7 0.000001297 0.000001205 0.000000155 10 6 -0.000002628 0.000002300 0.000001701 11 6 -0.000002430 0.000001371 0.000001244 12 6 -0.000001466 -0.000000299 0.000000292 13 6 -0.000000058 -0.000000042 0.000000041 14 6 0.000000557 -0.000001131 -0.000000601 15 6 0.000001902 -0.000000889 -0.000000935 16 6 0.000000284 -0.000001481 -0.000000851 17 6 0.000000211 -0.000002687 -0.000001210 18 6 0.000000454 -0.000001629 -0.000000657 19 6 0.000001149 0.000000730 0.000000021 20 6 0.000000596 -0.000000946 -0.000000636 21 6 0.000000175 -0.000001550 -0.000000736 22 6 0.000000226 -0.000000947 -0.000000473 23 6 0.000000958 0.000000168 -0.000000237 24 6 0.000001425 0.000000768 -0.000000182 25 6 0.000001192 0.000000210 -0.000000249 26 6 0.000000005 0.000000430 0.000000166 27 6 0.000000521 0.000001556 0.000000471 28 6 0.000000614 0.000001916 0.000000618 29 6 0.000000102 0.000001242 0.000000518 30 6 -0.000000421 0.000000146 0.000000149 31 6 -0.000000475 -0.000000268 0.000000047 32 1 -0.000002892 0.000002995 0.000002113 33 1 -0.000002607 0.000000809 0.000001155 34 1 0.000000508 0.000000576 0.000000097 35 1 0.000000145 -0.000001786 -0.000000790 36 1 -0.000000002 -0.000003401 -0.000001425 37 1 -0.000000330 -0.000002414 -0.000000896 38 1 -0.000000012 -0.000001417 -0.000000575 39 1 0.000001888 0.000001615 0.000000136 40 1 0.000001585 0.000000598 -0.000000205 41 1 0.000000893 0.000002103 0.000000623 42 1 0.000000166 0.000001589 0.000000615 43 1 -0.000000803 -0.000000430 0.000000053 44 1 -0.000001890 -0.000000910 0.000000168 45 1 -0.000001526 -0.000000604 0.000000199 46 1 0.000002327 -0.000000189 -0.000000757 47 1 0.000002364 -0.000001644 -0.000001375 48 1 0.000002013 -0.000000600 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003401 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000065 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 18 116 DE= -2.82D-11 DEPred=-1.35D-12 R= 2.09D+01 Trust test= 2.09D+01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00226 0.00294 0.00368 0.00704 Eigenvalues --- 0.00863 0.00999 0.01268 0.01566 0.01641 Eigenvalues --- 0.01777 0.01841 0.01937 0.02100 0.02111 Eigenvalues --- 0.02152 0.02161 0.02194 0.02198 0.02205 Eigenvalues --- 0.02210 0.02213 0.02227 0.02234 0.02246 Eigenvalues --- 0.02266 0.02268 0.02292 0.02346 0.02416 Eigenvalues --- 0.02490 0.02805 0.03028 0.03727 0.04332 Eigenvalues --- 0.04740 0.04960 0.05228 0.05332 0.05569 Eigenvalues --- 0.05662 0.06041 0.06092 0.06551 0.07088 Eigenvalues --- 0.07778 0.08338 0.08872 0.09387 0.12786 Eigenvalues --- 0.14887 0.15598 0.15908 0.15972 0.15985 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16021 0.16032 0.16230 0.17692 0.17894 Eigenvalues --- 0.19067 0.19780 0.21874 0.22003 0.22145 Eigenvalues --- 0.22864 0.22946 0.23279 0.23695 0.24154 Eigenvalues --- 0.24637 0.24783 0.24910 0.24997 0.25107 Eigenvalues --- 0.25215 0.25789 0.25912 0.26234 0.27243 Eigenvalues --- 0.28714 0.29412 0.30073 0.30684 0.31264 Eigenvalues --- 0.33305 0.33762 0.34456 0.34537 0.34627 Eigenvalues --- 0.34680 0.34768 0.34992 0.35383 0.35488 Eigenvalues --- 0.35514 0.35530 0.35551 0.35596 0.35629 Eigenvalues --- 0.35829 0.36017 0.36253 0.36489 0.38019 Eigenvalues --- 0.38860 0.39255 0.40375 0.42548 0.42813 Eigenvalues --- 0.42995 0.43869 0.45821 0.46152 0.46487 Eigenvalues --- 0.46824 0.47052 0.47332 0.47490 0.47714 Eigenvalues --- 0.48080 0.49177 0.50414 0.50947 0.52961 Eigenvalues --- 0.53498 0.53671 0.54375 0.56027 0.60118 Eigenvalues --- 0.65040 0.68080 1.29996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.14400250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13580 0.86420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 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-0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 -0.00000 0.00000 -3.13395 D99 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 0.00000 -0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 -0.00000 0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000007 0.000004 NO Predicted change in Energy=-1.285818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.946497 6.664018 2 9 0 -2.012782 10.802636 2.890067 3 9 0 2.348983 9.531848 -0.058557 4 8 0 1.107080 8.410637 4.440556 5 7 0 1.134662 11.169477 5.058019 6 7 0 2.181909 10.899864 5.862984 7 7 0 2.704185 12.552627 4.414230 8 7 0 -0.482829 7.355921 6.490468 9 7 0 3.712405 4.226357 12.040529 10 6 0 3.095876 11.753431 5.441923 11 6 0 1.464742 12.150883 4.199214 12 6 0 -0.086660 10.392502 5.137517 13 6 0 -0.045097 9.172603 4.181972 14 6 0 -1.330098 8.307380 4.365559 15 6 0 -1.303039 7.078780 3.446442 16 6 0 -1.462953 7.860289 5.798198 17 6 0 -2.194784 7.255432 8.035229 18 6 0 -0.875933 7.013136 7.769420 19 6 0 2.938019 4.699516 11.321377 20 6 0 0.107561 6.424895 8.696866 21 6 0 -0.142905 6.372989 10.074335 22 6 0 0.779653 5.805089 10.938673 23 6 0 1.975812 5.286788 10.428242 24 6 0 2.242437 5.340852 9.055914 25 6 0 1.310270 5.907837 8.199584 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174488 9.354234 1.964876 28 6 0 1.264602 9.844101 0.671035 29 6 0 0.284936 10.642504 0.103249 30 6 0 -0.831515 10.958379 0.871057 31 6 0 -0.921438 10.467669 2.162815 32 1 0 4.075748 11.805724 5.894768 33 1 0 0.778482 12.534904 3.456750 34 1 0 0.975850 7.977031 5.303245 35 1 0 -2.195568 8.927423 4.118252 36 1 0 -2.751340 7.050674 8.937690 37 1 0 -1.056968 6.793837 10.479180 38 1 0 0.584531 5.768025 12.004340 39 1 0 3.171494 4.937999 8.668719 40 1 0 1.505934 5.947262 7.134315 41 1 0 1.965217 8.737794 2.372434 42 1 0 0.398072 11.004588 -0.911451 43 1 0 -1.631133 11.579057 0.484338 44 1 0 -0.934596 11.038099 4.903026 45 1 0 -0.171754 10.052253 6.171082 46 1 0 -0.414840 6.478784 3.655063 47 1 0 -2.190664 6.464215 3.610630 48 1 0 -1.282590 7.385426 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827359 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455154 3.839399 5.507790 2.827228 0.000000 6 N 5.986269 5.142287 6.079805 3.061831 1.348105 7 N 7.641753 5.256930 5.408983 4.439315 2.188829 8 N 2.555538 5.213779 7.459460 2.800425 4.383081 9 N 9.343930 12.639469 13.281380 9.058450 10.178759 10 C 7.259323 5.789159 5.979010 4.016505 2.082005 11 C 6.584690 3.952823 5.076400 3.765051 1.345234 12 C 4.072739 2.988175 5.802781 2.416311 1.449703 13 C 4.022286 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723119 3.831500 5.624929 2.927590 5.027263 16 C 1.734242 4.173362 7.185161 2.958234 4.271557 17 C 1.717015 6.252078 9.557053 5.015823 5.938749 18 C 2.539577 6.281786 8.832963 4.119064 5.354378 19 C 8.188857 11.525862 12.377451 8.029349 9.183798 20 C 3.984578 7.574919 9.556913 4.801915 6.066895 21 C 4.696790 8.644763 10.902449 6.119962 7.057047 22 C 6.071795 9.876904 11.717107 7.008682 7.967734 23 C 6.755482 10.156651 11.319574 6.809223 8.009549 24 C 6.293524 9.271227 10.032417 5.658105 7.154244 25 C 4.977551 7.949385 9.077956 4.520574 6.130672 26 C 5.240616 2.369373 3.620390 2.355542 2.962334 27 C 6.417438 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584662 29 C 7.801414 3.615453 2.349474 4.946654 5.054649 30 C 6.868304 2.344365 3.607595 4.794837 4.630449 31 C 5.548480 1.353561 4.062747 3.678909 3.619708 32 H 8.064188 6.863280 6.602599 4.738601 3.123292 33 H 6.733475 3.333622 4.882847 4.252696 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205787 35 H 2.834129 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155168 10.634941 6.079565 6.864211 37 H 4.417865 8.635896 11.407941 6.615295 7.303319 38 H 6.771311 10.731418 12.759042 8.029153 8.816446 39 H 7.120635 9.729518 9.896733 5.847939 7.484462 40 H 4.918395 7.346404 8.080681 3.672007 5.632085 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833872 4.506055 2.588908 5.989595 6.017002 43 H 7.290964 2.556563 4.508561 5.760934 5.360591 44 H 4.095610 2.295633 6.137426 3.359446 2.079209 45 H 3.531140 3.836342 6.740426 2.706481 2.047883 46 H 4.207346 4.672723 5.545349 2.581724 5.135353 47 H 3.480953 4.401449 6.594066 3.918221 5.940726 48 H 4.619048 3.528791 4.881747 3.306435 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478180 6.439998 0.000000 9 N 9.221723 11.335948 7.628718 0.000000 10 C 1.319548 1.359518 5.765819 10.028886 0.000000 11 C 2.201706 1.320549 5.659906 11.372613 2.088753 12 C 2.435184 3.602513 3.347872 10.005289 3.474669 13 C 3.281583 4.363148 2.970033 10.017040 4.256038 14 C 4.614916 5.856615 2.477575 10.049217 5.711662 15 C 5.708346 6.852551 3.164751 10.351296 6.721961 16 C 4.746391 6.426387 1.301641 8.885747 6.005531 17 C 6.095569 8.072906 2.308068 7.753232 7.412713 18 C 5.300146 7.400035 1.381214 6.860128 6.607792 19 C 8.295183 10.461105 6.488171 1.157900 9.184259 20 C 5.688511 7.914072 2.466488 5.385958 6.922281 21 C 6.605515 8.850460 3.731730 4.830875 7.803723 22 C 7.327050 9.581307 4.877035 3.508207 8.423890 23 C 7.238140 9.459984 5.082548 2.596101 8.242293 24 C 6.411012 8.588839 4.250775 3.508679 7.410159 25 C 5.580303 7.773362 2.869360 4.832234 6.705524 26 C 3.969620 4.256903 4.434584 11.373166 4.567137 27 C 4.312669 4.309179 5.217369 11.586843 4.640876 28 C 5.377027 4.839423 6.565847 12.915733 5.455316 29 C 6.069538 5.299613 7.224103 13.979026 6.134899 30 C 5.831250 5.253272 6.684090 13.810302 6.078595 31 C 4.848588 4.749849 5.348265 12.569635 5.342710 32 H 2.099577 2.151986 6.398143 9.764692 1.080719 33 H 3.230004 2.150677 6.133206 12.301265 3.149908 34 H 3.211049 4.971274 1.980661 8.182132 4.333006 35 H 5.108514 6.102236 3.321220 10.943794 6.143110 36 H 6.971873 8.971952 3.350852 7.706126 8.278057 37 H 6.975603 9.170254 4.068833 5.637080 8.198636 38 H 8.161105 10.398728 5.836391 3.487354 9.230236 39 H 6.662977 8.735080 4.893383 3.488284 7.541091 40 H 5.157663 7.243308 2.520721 5.648094 6.253295 41 H 4.111623 4.389528 4.986051 10.811004 4.449070 42 H 7.006141 6.006451 8.299226 14.989430 6.942929 43 H 6.628004 5.931852 7.431493 14.702420 6.852202 44 H 3.263929 3.971580 4.035158 10.905888 4.128779 45 H 2.520535 4.196359 2.732944 9.136639 3.755407 46 H 5.582469 6.869951 2.968756 9.613720 6.583304 47 H 6.623252 7.853285 3.464867 10.531734 7.699152 48 H 6.029781 6.830698 4.169720 11.309414 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956820 2.518863 1.506650 2.483361 17 C 7.216133 4.762576 4.810851 3.914174 4.677968 18 C 6.679939 4.355454 4.268884 3.669824 4.344522 19 C 10.412426 8.933022 8.937482 8.922831 9.255380 20 C 7.406602 5.333722 5.287483 4.936683 5.475794 21 C 8.395572 6.366460 6.524366 6.143405 6.765576 22 C 9.282174 7.446359 7.594299 7.342911 7.879938 23 C 9.283199 7.636352 7.628861 7.537184 7.918815 24 C 8.400528 6.804241 6.608361 6.600207 6.859809 25 C 7.416364 5.607128 5.351348 5.237280 5.549131 26 C 3.205052 2.506499 1.523988 2.531164 3.006682 27 C 3.591345 3.568493 2.536906 3.623829 3.675714 28 C 4.220112 4.698522 3.806954 4.769013 4.684300 29 C 4.521513 5.054151 4.348047 5.121370 5.137970 30 C 4.215624 4.367803 3.843125 4.414513 4.680409 31 C 3.560055 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181540 6.618162 7.567672 33 H 1.081516 2.857155 3.536849 4.810822 5.839702 34 H 4.344990 2.644029 1.931056 2.511132 3.073745 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138834 5.719234 5.868831 4.950113 5.679099 37 H 8.631045 6.513467 6.807147 6.304108 7.042809 38 H 10.121049 8.305995 8.554357 8.274365 8.861074 39 H 8.655355 7.268876 6.957674 7.080554 7.202539 40 H 6.863048 5.126764 4.639487 4.612943 4.771904 41 H 3.903431 3.820202 2.739498 3.875166 3.819335 42 H 5.345154 6.099149 5.430978 6.173195 6.107125 43 H 4.869470 5.044342 4.688180 5.085113 5.397611 44 H 2.736872 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000136 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861040 6.236403 5.759129 10.320607 6.778022 27 C 4.886954 7.253010 6.586175 10.598139 7.418831 28 C 6.137008 8.538145 7.936203 11.945578 8.800209 29 C 6.574822 8.974274 8.560965 12.969362 9.574443 30 C 5.854365 8.178978 7.946970 12.751154 9.092724 31 C 4.506404 6.813598 6.585582 11.491138 7.752206 32 H 6.800956 8.037805 7.141595 9.013363 7.249248 33 H 5.688447 7.594446 7.199037 11.309697 8.077200 34 H 2.491258 4.247042 3.231132 7.128122 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735067 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776131 4.027191 2.685653 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865983 6.985617 42 H 7.639988 10.041024 9.639103 13.994546 10.647899 43 H 6.488037 8.719369 8.630782 13.625221 9.850588 44 H 3.343496 5.070240 4.941658 9.816822 6.063082 45 H 2.571176 3.922997 3.505251 8.052827 4.428920 46 H 2.756832 4.791372 4.174455 8.554520 5.069082 47 H 2.695188 4.494788 4.396062 9.427256 5.581504 48 H 3.437663 5.711768 5.399372 10.229832 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087104 9.049372 7.956414 6.741349 27 C 8.739947 9.658228 9.424160 8.217699 7.125144 28 C 10.121844 11.044147 10.792497 9.567738 8.495605 29 C 10.855154 11.876521 11.753648 10.587236 9.434990 30 C 10.305353 11.424060 11.462452 10.392193 9.154372 31 C 8.942296 10.082115 10.176093 9.154735 7.887660 32 H 8.048629 8.503696 8.213322 7.426200 6.909785 33 H 9.089036 10.063279 10.127709 9.232994 8.166719 34 H 5.156342 6.042671 5.873919 4.757753 3.575218 35 H 6.798050 8.069638 8.394677 7.545852 6.169771 36 H 2.924919 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328011 9.131636 8.763880 7.502332 6.511014 42 H 11.934482 12.946267 12.797310 11.611544 10.479501 43 H 11.012993 12.183748 12.307881 11.286792 10.016967 44 H 7.009455 8.170194 8.489762 7.732958 6.498177 45 H 5.364066 6.455502 6.741299 6.028920 4.846380 46 H 6.425900 7.411589 7.280936 6.125782 4.894349 47 H 6.780938 7.934573 8.076242 7.110939 5.798672 48 H 7.825974 8.926858 8.916384 7.805788 6.523912 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535162 5.465452 6.248031 7.018906 7.073676 33 H 3.043391 3.535416 3.903452 3.882105 3.429771 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287443 8.326983 9.605654 10.008375 9.166594 37 H 8.326542 9.166701 10.530599 11.147776 10.474267 38 H 10.060944 10.677068 12.063196 12.864148 12.365070 39 H 8.193293 8.272405 9.574394 10.688353 10.633560 40 H 5.932026 6.200033 7.550998 8.542367 8.354840 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347711 3.694714 4.801073 5.517394 5.290660 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178250 3.939113 4.281685 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961669 4.921656 0.000000 35 H 2.796336 7.125309 4.721915 3.516439 0.000000 36 H 7.805339 8.858838 8.519220 5.287652 5.201735 37 H 9.092708 8.513555 9.254364 5.685297 6.805146 38 H 11.009551 9.271962 10.903649 7.066648 8.938743 39 H 9.468692 7.461778 9.518618 5.038153 8.088733 40 H 7.144370 6.516287 7.579623 2.784559 5.628419 41 H 3.371822 5.125756 4.123363 3.185477 4.516190 42 H 3.388289 7.777643 4.644110 6.937029 6.028225 43 H 2.134511 7.867187 3.943999 6.556891 4.533771 44 H 2.798986 5.164916 2.695697 3.630443 2.580866 45 H 4.098878 4.603508 3.799224 2.525209 3.094378 46 H 4.288899 7.318330 6.175754 2.625884 3.062902 47 H 4.442381 8.544995 6.759643 3.896200 2.514975 48 H 3.112248 7.776652 5.646727 3.726852 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305007 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753320 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867464 10.173468 7.452299 5.538368 42 H 11.070582 12.230864 13.938221 11.673690 9.567562 43 H 9.655065 11.096165 13.091513 11.582443 9.261776 44 H 5.956393 7.008725 8.972741 8.261455 6.070539 45 H 4.828856 5.473627 7.276914 6.600840 4.537995 46 H 5.804518 6.861499 8.438860 6.353940 4.009623 47 H 5.388492 6.969283 8.867962 7.527705 5.133072 48 H 6.710684 8.105676 9.918604 8.071387 5.681047 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523200 6.480492 6.127451 4.755514 4.377114 47 H 4.896289 6.911278 6.020664 4.916137 4.848291 48 H 3.518213 5.184324 4.622895 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992428571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 2230. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000073 -0.000003050 -0.000001283 2 9 -0.000000993 -0.000001329 -0.000000260 3 9 0.000001079 0.000003008 0.000000949 4 8 0.000000455 0.000000868 0.000000278 5 7 -0.000002064 0.000000720 0.000000941 6 7 -0.000002123 0.000001476 0.000001194 7 7 -0.000002962 0.000002237 0.000001805 8 7 0.000000659 -0.000000940 -0.000000586 9 7 0.000001272 0.000001218 0.000000144 10 6 -0.000002660 0.000002253 0.000001727 11 6 -0.000002604 0.000001255 0.000001316 12 6 -0.000001386 -0.000000277 0.000000275 13 6 -0.000000110 0.000000009 0.000000050 14 6 0.000000591 -0.000001109 -0.000000635 15 6 0.000001898 -0.000000878 -0.000000913 16 6 0.000000386 -0.000001568 -0.000000750 17 6 0.000000108 -0.000002699 -0.000001165 18 6 0.000000438 -0.000001542 -0.000000865 19 6 0.000001063 0.000000792 -0.000000078 20 6 0.000000603 -0.000000969 -0.000000557 21 6 0.000000176 -0.000001489 -0.000000659 22 6 0.000000414 -0.000000955 -0.000000519 23 6 0.000000984 0.000000143 -0.000000166 24 6 0.000001358 0.000000701 -0.000000063 25 6 0.000001263 0.000000103 -0.000000306 26 6 -0.000000017 0.000000430 0.000000152 27 6 0.000000532 0.000001532 0.000000496 28 6 0.000000588 0.000001923 0.000000630 29 6 0.000000099 0.000001263 0.000000495 30 6 -0.000000414 0.000000132 0.000000187 31 6 -0.000000462 -0.000000258 0.000000020 32 1 -0.000002870 0.000003002 0.000002095 33 1 -0.000002640 0.000000876 0.000001113 34 1 0.000000503 0.000000579 0.000000075 35 1 0.000000130 -0.000001781 -0.000000795 36 1 0.000000016 -0.000003408 -0.000001431 37 1 -0.000000311 -0.000002344 -0.000000903 38 1 0.000000008 -0.000001350 -0.000000581 39 1 0.000001843 0.000001568 0.000000121 40 1 0.000001539 0.000000555 -0.000000219 41 1 0.000000897 0.000002101 0.000000624 42 1 0.000000169 0.000001589 0.000000621 43 1 -0.000000802 -0.000000432 0.000000055 44 1 -0.000001904 -0.000000917 0.000000156 45 1 -0.000001528 -0.000000597 0.000000190 46 1 0.000002329 -0.000000186 -0.000000756 47 1 0.000002356 -0.000001650 -0.000001378 48 1 0.000002019 -0.000000606 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 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 0.000000143 RMS 0.000000031 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 18 117 DE= 2.05D-11 DEPred=-1.29D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.62248021D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12098 0.00000 0.00000 0.00000 0.00000 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23395 -0.00000 0.00000 -0.00000 -0.00000 1.23395 D6 -0.88609 0.00000 0.00000 -0.00000 -0.00000 -0.88609 D7 -2.98415 -0.00000 0.00000 0.00000 0.00000 -2.98415 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 -0.00000 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-0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.169420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.946497 6.664014 2 9 0 -2.012782 10.802631 2.890070 3 9 0 2.348988 9.531866 -0.058556 4 8 0 1.107084 8.410636 4.440554 5 7 0 1.134655 11.169478 5.058021 6 7 0 2.181907 10.899862 5.862978 7 7 0 2.704166 12.552644 4.414238 8 7 0 -0.482827 7.355912 6.490464 9 7 0 3.712398 4.226353 12.040534 10 6 0 3.095867 11.753439 5.441920 11 6 0 1.464724 12.150895 4.199225 12 6 0 -0.086663 10.392496 5.137518 13 6 0 -0.045094 9.172600 4.181971 14 6 0 -1.330093 8.307371 4.365554 15 6 0 -1.303026 7.078772 3.446438 16 6 0 -1.462950 7.860282 5.798193 17 6 0 -2.194781 7.255435 8.035227 18 6 0 -0.875931 7.013133 7.769417 19 6 0 2.938014 4.699512 11.321380 20 6 0 0.107561 6.424892 8.696865 21 6 0 -0.142886 6.373028 10.074338 22 6 0 0.779670 5.805128 10.938678 23 6 0 1.975808 5.286784 10.428243 24 6 0 2.242415 5.340806 9.055911 25 6 0 1.310250 5.907792 8.199579 26 6 0 0.060307 9.664763 2.743497 27 6 0 1.174492 9.354241 1.964876 28 6 0 1.264606 9.844112 0.671037 29 6 0 0.284937 10.642514 0.103252 30 6 0 -0.831515 10.958383 0.871061 31 6 0 -0.921438 10.467669 2.162817 32 1 0 4.075742 11.805733 5.894760 33 1 0 0.778459 12.534920 3.456769 34 1 0 0.975854 7.977028 5.303242 35 1 0 -2.195564 8.927411 4.118243 36 1 0 -2.751336 7.050679 8.937688 37 1 0 -1.056933 6.793912 10.479185 38 1 0 0.584563 5.768097 12.004349 39 1 0 3.171457 4.937920 8.668713 40 1 0 1.505899 5.947186 7.134306 41 1 0 1.965223 8.737803 2.372432 42 1 0 0.398073 11.004602 -0.911446 43 1 0 -1.631135 11.579060 0.484343 44 1 0 -0.934602 11.038089 4.903028 45 1 0 -0.171755 10.052245 6.171083 46 1 0 -0.414826 6.478777 3.655065 47 1 0 -2.190651 6.464205 3.610621 48 1 0 -1.282570 7.385417 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827350 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661092 4.226016 4.800153 0.000000 5 N 5.455144 3.839394 5.507789 2.827231 0.000000 6 N 5.986264 5.142282 6.079794 3.061826 1.348105 7 N 7.641743 5.256922 5.408987 4.439323 2.188828 8 N 2.555538 5.213777 7.459464 2.800427 4.383084 9 N 9.343929 12.639467 13.281390 9.058453 10.178764 10 C 7.259316 5.789152 5.979001 4.016506 2.082005 11 C 6.584677 3.952816 5.076410 3.765060 1.345234 12 C 4.072728 2.988172 5.802781 2.416311 1.449703 13 C 4.022282 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440517 3.840071 15 C 3.723125 3.831505 5.624931 2.927586 5.027262 16 C 1.734242 4.173358 7.185163 2.958234 4.271556 17 C 1.717015 6.252069 9.557055 5.015823 5.938740 18 C 2.539576 6.281780 8.832965 4.119065 5.354375 19 C 8.188856 11.525859 12.377460 8.029353 9.183803 20 C 3.984578 7.574915 9.556918 4.801918 6.066894 21 C 4.696791 8.644745 10.902441 6.119951 7.057017 22 C 6.071796 9.876888 11.717102 7.008673 7.967710 23 C 6.755481 10.156647 11.319582 6.809226 8.009552 24 C 6.293522 9.271237 10.032439 5.658123 7.154277 25 C 4.977548 7.949395 9.077978 4.520595 6.130707 26 C 5.240611 2.369372 3.620390 2.355542 2.962333 27 C 6.417436 3.621123 2.346331 2.650267 3.586672 28 C 7.575644 4.072362 1.343759 4.035954 4.584660 29 C 7.801409 3.615453 2.349474 4.946655 5.054646 30 C 6.868297 2.344365 3.607594 4.794837 4.630445 31 C 5.548473 1.353561 4.062747 3.678909 3.619704 32 H 8.064184 6.863272 6.602584 4.738599 3.123291 33 H 6.733459 3.333616 4.882868 4.252710 2.134318 34 H 4.167513 4.768583 5.749077 0.974407 3.205790 35 H 2.834128 2.249060 6.201933 3.358337 4.123155 36 H 2.452945 7.155159 10.634942 6.079565 6.864200 37 H 4.417867 8.635865 11.407921 6.615273 7.303264 38 H 6.771313 10.731394 12.759029 8.029137 8.816405 39 H 7.120633 9.729537 9.896768 5.847967 7.484516 40 H 4.918391 7.346428 8.080717 3.672048 5.632151 41 H 6.582736 4.511761 2.586023 2.262867 3.716891 42 H 8.833868 4.506055 2.588908 5.989596 6.016999 43 H 7.290956 2.556563 4.508561 5.760934 5.360586 44 H 4.095596 2.295630 6.137425 3.359446 2.079209 45 H 3.531131 3.836340 6.740425 2.706481 2.047883 46 H 4.207349 4.672729 5.545358 2.581722 5.135354 47 H 3.480964 4.401452 6.594067 3.918219 5.940726 48 H 4.619054 3.528801 4.881744 3.306427 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478183 6.440004 0.000000 9 N 9.221731 11.335962 7.628717 0.000000 10 C 1.319548 1.359518 5.765825 10.028899 0.000000 11 C 2.201706 1.320549 5.659910 11.372621 2.088753 12 C 2.435185 3.602513 3.347872 10.005289 3.474669 13 C 3.281579 4.363150 2.970034 10.017041 4.256036 14 C 4.614915 5.856617 2.477575 10.049216 5.711661 15 C 5.708341 6.852554 3.164747 10.351292 6.721958 16 C 4.746392 6.426387 1.301641 8.885746 6.005532 17 C 6.095566 8.072897 2.308068 7.753231 7.412708 18 C 5.300146 7.400034 1.381214 6.860127 6.607793 19 C 8.295190 10.461117 6.488171 1.157900 9.184271 20 C 5.688513 7.914076 2.466488 5.385958 6.922286 21 C 6.605486 8.850429 3.731726 4.830875 7.803694 22 C 7.327026 9.581282 4.877032 3.508206 8.423866 23 C 7.238147 9.459994 5.082547 2.596101 8.242304 24 C 6.411052 8.588885 4.250778 3.508679 7.410207 25 C 5.580345 7.773408 2.869364 4.832234 6.705572 26 C 3.969613 4.256904 4.434585 11.373168 4.567131 27 C 4.312659 4.309183 5.217371 11.586849 4.640869 28 C 5.377016 4.839425 6.565850 12.915740 5.455307 29 C 6.069528 5.299610 7.224104 13.979031 6.134889 30 C 5.831241 5.253267 6.684090 13.810304 6.078585 31 C 4.848581 4.749845 5.348264 12.569635 5.342702 32 H 2.099577 2.151986 6.398150 9.764709 1.080719 33 H 3.230004 2.150677 6.133210 12.301272 3.149908 34 H 3.211048 4.971283 1.980664 8.182135 4.333009 35 H 5.108514 6.102236 3.321220 10.943795 6.143110 36 H 6.971868 8.971941 3.350852 7.706122 8.278051 37 H 6.975549 9.170193 4.068826 5.637081 8.198579 38 H 8.161064 10.398682 5.836387 3.487354 9.230192 39 H 6.663041 8.735155 4.893388 3.488283 7.541167 40 H 5.157738 7.243389 2.520728 5.648095 6.253378 41 H 4.111613 4.389536 4.986055 10.811012 4.449064 42 H 7.006130 6.006448 8.299228 14.989436 6.942919 43 H 6.627995 5.931844 7.431492 14.702421 6.852192 44 H 3.263931 3.971577 4.035156 10.905886 4.128779 45 H 2.520538 4.196358 2.732943 9.136636 3.755409 46 H 5.582464 6.869958 2.968750 9.613713 6.583303 47 H 6.623250 7.853288 3.464866 10.531733 7.699151 48 H 6.029772 6.830698 4.169716 11.309408 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755139 2.547507 1.559982 0.000000 15 C 5.826969 3.914085 2.550983 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483361 17 C 7.216122 4.762566 4.810848 3.914174 4.677972 18 C 6.679935 4.355448 4.268883 3.669823 4.344521 19 C 10.412433 8.933021 8.937483 8.922830 9.255376 20 C 7.406603 5.333718 5.287483 4.936683 5.475792 21 C 8.395541 6.366433 6.524351 6.143400 6.765579 22 C 9.282148 7.446337 7.594287 7.342907 7.879940 23 C 9.283205 7.636350 7.628862 7.537183 7.918811 24 C 8.400566 6.804261 6.608376 6.600210 6.859800 25 C 7.416403 5.607152 5.351365 5.237284 5.549122 26 C 3.205057 2.506498 1.523988 2.531164 3.006684 27 C 3.591354 3.568493 2.536906 3.623829 3.675715 28 C 4.220119 4.698521 3.806953 4.769013 4.684302 29 C 4.521516 5.054150 4.348047 5.121370 5.137974 30 C 4.215623 4.367802 3.843124 4.414513 4.680414 31 C 3.560053 3.090525 2.553852 3.112223 3.643887 32 H 3.132314 4.460524 5.181538 6.618162 7.567667 33 H 1.081516 2.857155 3.536856 4.810826 5.839712 34 H 4.344999 2.644029 1.931056 2.511131 3.073740 35 H 4.878024 2.762763 2.165340 1.093001 2.159957 36 H 8.138820 5.719223 5.868828 4.950113 5.679104 37 H 8.630986 6.513420 6.807120 6.304099 7.042815 38 H 10.121005 8.305960 8.554339 8.274359 8.861078 39 H 8.655418 7.268912 6.957699 7.080560 7.202527 40 H 6.863119 5.126811 4.639521 4.612951 4.771888 41 H 3.903443 3.820202 2.739498 3.875166 3.819335 42 H 5.345156 6.099148 5.430978 6.173195 6.107129 43 H 4.869465 5.044340 4.688179 5.085112 5.397616 44 H 2.736867 1.091228 2.188881 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000145 4.197923 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239837 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455090 2.421107 25 C 4.155660 3.758776 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759128 10.320609 6.778022 27 C 4.886955 7.253010 6.586176 10.598144 7.418834 28 C 6.137008 8.538144 7.936204 11.945585 8.800212 29 C 6.574821 8.974271 8.560964 12.969367 9.574444 30 C 5.854363 8.178973 7.946967 12.751156 9.092723 31 C 4.506402 6.813593 6.585579 11.491138 7.752204 32 H 6.800958 8.037803 7.141598 9.013379 7.249255 33 H 5.688446 7.594432 7.199032 11.309703 8.077199 34 H 2.491259 4.247042 3.231133 7.128124 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488815 1.079868 2.209843 6.601414 2.936477 37 H 4.818058 2.735075 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405637 39 H 6.185290 5.879515 4.636442 2.673570 3.405780 40 H 3.776135 4.027184 2.685652 4.597742 2.150615 41 H 4.925266 7.181246 6.338303 9.865990 6.985622 42 H 7.639987 10.041021 9.639102 13.994552 10.647900 43 H 6.488035 8.719362 8.630778 13.625221 9.850585 44 H 3.343491 5.070226 4.941649 9.816820 6.063076 45 H 2.571174 3.922985 3.505244 8.052824 4.428914 46 H 2.756831 4.791373 4.174452 8.554513 5.069077 47 H 2.695190 4.494797 4.396066 9.427255 5.581506 48 H 3.437663 5.711772 5.399371 10.229827 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038534 9.087093 9.049374 7.956429 6.741366 27 C 8.739936 9.658220 9.424165 8.217718 7.125164 28 C 10.121834 11.044139 10.792503 9.567757 8.495625 29 C 10.855142 11.876511 11.753652 10.587253 9.435008 30 C 10.305338 11.424048 11.462453 10.392208 9.154387 31 C 8.942281 10.082102 10.176093 9.154749 7.887674 32 H 8.048601 8.503673 8.213336 7.426253 6.909837 33 H 9.089005 10.063253 10.127713 9.233029 8.166754 34 H 5.156331 6.042663 5.873922 4.757769 3.575238 35 H 6.798045 8.069634 8.394677 7.545857 6.169776 36 H 2.924926 4.245393 5.261081 5.279696 4.283395 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328003 9.131631 8.763888 7.502353 6.511036 42 H 11.934469 12.946257 12.797314 11.611562 10.479519 43 H 11.012977 12.183735 12.307881 11.286805 10.016980 44 H 7.009426 8.170170 8.489759 7.732975 6.498197 45 H 5.364035 6.455476 6.741295 6.028939 4.846404 46 H 6.425901 7.411588 7.280929 6.125769 4.894335 47 H 6.780951 7.934583 8.076242 7.110927 5.798659 48 H 7.825975 8.926857 8.916379 7.805778 6.523903 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535155 5.465441 6.248018 7.018892 7.073664 33 H 3.043403 3.535435 3.903471 3.882118 3.429777 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287439 8.326982 9.605653 10.008371 9.166588 37 H 8.326517 9.166679 10.530576 11.147751 10.474239 38 H 10.060926 10.677053 12.063180 12.864130 12.365049 39 H 8.193319 8.272435 9.574425 10.688382 10.633585 40 H 5.932058 6.200069 7.551033 8.542398 8.354869 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989532 4.916487 4.968059 4.034073 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347718 3.694722 4.801083 5.517405 5.290669 47 H 4.007778 4.731276 5.657183 5.990696 5.435998 48 H 2.667942 3.178246 3.939112 4.281688 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961671 4.921667 0.000000 35 H 2.796334 7.125309 4.721915 3.516439 0.000000 36 H 7.805333 8.858834 8.519203 5.287652 5.201735 37 H 9.092680 8.513499 9.254305 5.685277 6.805136 38 H 11.009530 9.271918 10.903605 7.066634 8.938738 39 H 9.468716 7.461863 9.518677 5.038178 8.088740 40 H 7.144398 6.516375 7.579689 2.784600 5.628428 41 H 3.371822 5.125747 4.123384 3.185478 4.516188 42 H 3.388289 7.777628 4.644122 6.937030 6.028221 43 H 2.134511 7.867175 3.943999 6.556891 4.533768 44 H 2.798984 5.164916 2.695690 3.630443 2.580867 45 H 4.098877 4.603511 3.799221 2.525209 3.094382 46 H 4.288906 7.318326 6.175769 2.625878 3.062902 47 H 4.442382 8.544993 6.759649 3.896198 2.514973 48 H 3.112254 7.776642 5.646737 3.726844 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305026 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753308 4.298054 4.959663 2.479336 0.000000 41 H 8.258020 8.867445 10.173455 7.452332 5.538407 42 H 11.070579 12.230839 13.938204 11.673720 9.567594 43 H 9.655057 11.096136 13.091491 11.582467 9.261803 44 H 5.956378 7.008676 8.972705 8.261487 6.070580 45 H 4.828844 5.473575 7.276877 6.600874 4.538043 46 H 5.804520 6.861503 8.438862 6.353922 4.009600 47 H 5.388503 6.969304 8.867979 7.527685 5.133044 48 H 6.710690 8.105679 9.918605 8.071375 5.681033 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505840 0.000000 45 H 4.552382 7.168954 6.066297 1.778141 0.000000 46 H 3.523206 6.480503 6.127461 4.755514 4.377111 47 H 4.896289 6.911279 6.020665 4.916136 4.848292 48 H 3.518206 5.184328 4.622904 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992945825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000023 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3117. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3117. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1615 1396. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000067 -0.000003046 -0.000001186 2 9 -0.000001109 -0.000001297 -0.000000292 3 9 0.000000972 0.000003014 0.000001036 4 8 0.000000425 0.000001011 0.000000223 5 7 -0.000002125 0.000000504 0.000001084 6 7 -0.000002213 0.000001499 0.000001077 7 7 -0.000002812 0.000002033 0.000001630 8 7 0.000000622 -0.000000908 -0.000000676 9 7 0.000001276 0.000001223 0.000000123 10 6 -0.000002712 0.000002482 0.000001892 11 6 -0.000002567 0.000001358 0.000001280 12 6 -0.000001294 0.000000061 0.000000370 13 6 0.000000024 -0.000000289 0.000000092 14 6 0.000000451 -0.000001085 -0.000000674 15 6 0.000001822 -0.000000941 -0.000000994 16 6 0.000000598 -0.000001597 -0.000000669 17 6 0.000000134 -0.000002704 -0.000001145 18 6 0.000000434 -0.000001500 -0.000000924 19 6 0.000001271 0.000000650 0.000000155 20 6 0.000000589 -0.000000978 -0.000000606 21 6 0.000000139 -0.000001560 -0.000000544 22 6 -0.000000040 -0.000000846 -0.000000426 23 6 0.000001022 0.000000144 -0.000000286 24 6 0.000001448 0.000000810 -0.000000358 25 6 0.000001311 0.000000184 -0.000000350 26 6 0.000000051 0.000000474 0.000000187 27 6 0.000000424 0.000001536 0.000000600 28 6 0.000000798 0.000001914 0.000000377 29 6 0.000000001 0.000001257 0.000000616 30 6 -0.000000471 0.000000149 0.000000209 31 6 -0.000000328 -0.000000247 -0.000000166 32 1 -0.000002878 0.000002981 0.000002107 33 1 -0.000002671 0.000000858 0.000001093 34 1 0.000000530 0.000000563 0.000000106 35 1 0.000000151 -0.000001821 -0.000000745 36 1 -0.000000033 -0.000003404 -0.000001451 37 1 -0.000000313 -0.000002456 -0.000000898 38 1 -0.000000031 -0.000001430 -0.000000547 39 1 0.000001930 0.000001616 0.000000118 40 1 0.000001607 0.000000604 -0.000000171 41 1 0.000000916 0.000002069 0.000000648 42 1 0.000000182 0.000001586 0.000000602 43 1 -0.000000791 -0.000000433 0.000000053 44 1 -0.000001867 -0.000000982 0.000000252 45 1 -0.000001553 -0.000000629 0.000000144 46 1 0.000002342 -0.000000186 -0.000000743 47 1 0.000002396 -0.000001634 -0.000001379 48 1 0.000002005 -0.000000606 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001291 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 0.000000106 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 118 DE= 4.23D-11 DEPred=-1.17D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.75089113D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23607 0.76393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.086784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.946493 6.664015 2 9 0 -2.012782 10.802636 2.890068 3 9 0 2.348983 9.531852 -0.058557 4 8 0 1.107080 8.410636 4.440555 5 7 0 1.134661 11.169476 5.058021 6 7 0 2.181908 10.899859 5.862985 7 7 0 2.704183 12.552627 4.414235 8 7 0 -0.482829 7.355919 6.490466 9 7 0 3.712406 4.226363 12.040531 10 6 0 3.095875 11.753428 5.441925 11 6 0 1.464740 12.150884 4.199220 12 6 0 -0.086661 10.392500 5.137518 13 6 0 -0.045097 9.172602 4.181971 14 6 0 -1.330098 8.307378 4.365557 15 6 0 -1.303038 7.078779 3.446440 16 6 0 -1.462953 7.860286 5.798196 17 6 0 -2.194785 7.255429 8.035227 18 6 0 -0.875933 7.013134 7.769418 19 6 0 2.938019 4.699520 11.321378 20 6 0 0.107561 6.424894 8.696865 21 6 0 -0.142900 6.372999 10.074335 22 6 0 0.779658 5.805101 10.938674 23 6 0 1.975812 5.286790 10.428242 24 6 0 2.242433 5.340844 9.055913 25 6 0 1.310266 5.907827 8.199582 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174488 9.354236 1.964876 28 6 0 1.264603 9.844104 0.671036 29 6 0 0.284936 10.642508 0.103250 30 6 0 -0.831515 10.958381 0.871059 31 6 0 -0.921439 10.467670 2.162816 32 1 0 4.075748 11.805719 5.894769 33 1 0 0.778480 12.534908 3.456758 34 1 0 0.975850 7.977030 5.303244 35 1 0 -2.195567 8.927421 4.118250 36 1 0 -2.751340 7.050670 8.937687 37 1 0 -1.056960 6.793855 10.479181 38 1 0 0.584540 5.768045 12.004342 39 1 0 3.171487 4.937983 8.668718 40 1 0 1.505926 5.947245 7.134312 41 1 0 1.965217 8.737796 2.372433 42 1 0 0.398072 11.004593 -0.911449 43 1 0 -1.631133 11.579059 0.484339 44 1 0 -0.934597 11.038097 4.903027 45 1 0 -0.171756 10.052250 6.171082 46 1 0 -0.414838 6.478783 3.655061 47 1 0 -2.190663 6.464213 3.610627 48 1 0 -1.282588 7.385425 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827359 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455153 3.839399 5.507791 2.827228 0.000000 6 N 5.986268 5.142287 6.079804 3.061828 1.348105 7 N 7.641753 5.256930 5.408985 4.439315 2.188829 8 N 2.555538 5.213779 7.459460 2.800424 4.383080 9 N 9.343929 12.639467 13.281381 9.058449 10.178754 10 C 7.259323 5.789158 5.979009 4.016504 2.082005 11 C 6.584689 3.952823 5.076404 3.765052 1.345234 12 C 4.072739 2.988174 5.802781 2.416311 1.449703 13 C 4.022286 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723119 3.831501 5.624929 2.927589 5.027263 16 C 1.734242 4.173361 7.185161 2.958234 4.271556 17 C 1.717015 6.252077 9.557054 5.015823 5.938747 18 C 2.539577 6.281784 8.832963 4.119064 5.354376 19 C 8.188857 11.525860 12.377452 8.029349 9.183794 20 C 3.984578 7.574918 9.556913 4.801915 6.066892 21 C 4.696790 8.644758 10.902446 6.119959 7.057036 22 C 6.071795 9.876899 11.717105 7.008678 7.967724 23 C 6.755482 10.156649 11.319574 6.809222 8.009544 24 C 6.293523 9.271229 10.032421 5.658108 7.154247 25 C 4.977550 7.949387 9.077960 4.520578 6.130676 26 C 5.240616 2.369373 3.620390 2.355542 2.962335 27 C 6.417438 3.621123 2.346331 2.650266 3.586674 28 C 7.575647 4.072362 1.343759 4.035953 4.584663 29 C 7.801414 3.615453 2.349474 4.946654 5.054650 30 C 6.868303 2.344365 3.607595 4.794837 4.630449 31 C 5.548479 1.353561 4.062746 3.678909 3.619708 32 H 8.064188 6.863279 6.602596 4.738598 3.123292 33 H 6.733474 3.333623 4.882854 4.252699 2.134318 34 H 4.167514 4.768584 5.749076 0.974407 3.205786 35 H 2.834129 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155167 10.634941 6.079565 6.864209 37 H 4.417865 8.635888 11.407935 6.615289 7.303302 38 H 6.771311 10.731411 12.759038 8.029148 8.816431 39 H 7.120635 9.729522 9.896740 5.847944 7.484470 40 H 4.918394 7.346410 8.080688 3.672016 5.632097 41 H 6.582736 4.511761 2.586023 2.262865 3.716891 42 H 8.833872 4.506055 2.588908 5.989595 6.017003 43 H 7.290963 2.556563 4.508561 5.760934 5.360591 44 H 4.095611 2.295633 6.137425 3.359446 2.079209 45 H 3.531140 3.836341 6.740426 2.706481 2.047883 46 H 4.207345 4.672724 5.545349 2.581723 5.135352 47 H 3.480953 4.401450 6.594066 3.918221 5.940726 48 H 4.619048 3.528793 4.881746 3.306434 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478177 6.439997 0.000000 9 N 9.221717 11.335942 7.628718 0.000000 10 C 1.319548 1.359518 5.765817 10.028879 0.000000 11 C 2.201706 1.320549 5.659905 11.372608 2.088753 12 C 2.435184 3.602513 3.347871 10.005286 3.474669 13 C 3.281581 4.363148 2.970033 10.017038 4.256037 14 C 4.614915 5.856615 2.477575 10.049216 5.711661 15 C 5.708344 6.852552 3.164751 10.351297 6.721959 16 C 4.746390 6.426386 1.301641 8.885746 6.005530 17 C 6.095568 8.072904 2.308068 7.753232 7.412711 18 C 5.300143 7.400032 1.381214 6.860128 6.607789 19 C 8.295177 10.461099 6.488171 1.157900 9.184252 20 C 5.688507 7.914069 2.466488 5.385958 6.922277 21 C 6.605503 8.850448 3.731729 4.830875 7.803711 22 C 7.327038 9.581295 4.877034 3.508207 8.423877 23 C 7.238135 9.459979 5.082547 2.596101 8.242287 24 C 6.411015 8.588842 4.250776 3.508679 7.410162 25 C 5.580308 7.773367 2.869362 4.832234 6.705529 26 C 3.969619 4.256903 4.434583 11.373165 4.567136 27 C 4.312667 4.309180 5.217369 11.586843 4.640875 28 C 5.377026 4.839425 6.565847 12.915733 5.455315 29 C 6.069537 5.299614 7.224103 13.979025 6.134898 30 C 5.831250 5.253273 6.684090 13.810300 6.078595 31 C 4.848587 4.749849 5.348264 12.569633 5.342709 32 H 2.099577 2.151986 6.398141 9.764684 1.080719 33 H 3.230004 2.150677 6.133206 12.301260 3.149908 34 H 3.211046 4.971274 1.980661 8.182131 4.333004 35 H 5.108513 6.102236 3.321220 10.943794 6.143110 36 H 6.971871 8.971950 3.350852 7.706125 8.278056 37 H 6.975586 9.170235 4.068831 5.637081 8.198618 38 H 8.161089 10.398710 5.836390 3.487354 9.230218 39 H 6.662985 8.735090 4.893385 3.488283 7.541100 40 H 5.157676 7.243322 2.520723 5.648094 6.253309 41 H 4.111621 4.389529 4.986051 10.811004 4.449068 42 H 7.006140 6.006452 8.299226 14.989429 6.942929 43 H 6.628003 5.931853 7.431492 14.702419 6.852202 44 H 3.263929 3.971580 4.035157 10.905884 4.128779 45 H 2.520536 4.196359 2.732942 9.136635 3.755408 46 H 5.582467 6.869951 2.968756 9.613721 6.583302 47 H 6.623251 7.853285 3.464868 10.531736 7.699151 48 H 6.029779 6.830698 4.169720 11.309414 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216132 4.762575 4.810851 3.914174 4.677968 18 C 6.679936 4.355452 4.268883 3.669823 4.344522 19 C 10.412421 8.933019 8.937481 8.922830 9.255381 20 C 7.406599 5.333720 5.287482 4.936683 5.475794 21 C 8.395561 6.366452 6.524361 6.143403 6.765577 22 C 9.282163 7.446351 7.594295 7.342910 7.879940 23 C 9.283195 7.636349 7.628860 7.537184 7.918816 24 C 8.400532 6.804243 6.608364 6.600208 6.859809 25 C 7.416369 5.607132 5.351351 5.237281 5.549130 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591348 3.568493 2.536906 3.623829 3.675714 28 C 4.220115 4.698522 3.806954 4.769013 4.684300 29 C 4.521516 5.054151 4.348047 5.121370 5.137971 30 C 4.215626 4.367803 3.843125 4.414513 4.680410 31 C 3.560056 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536851 4.810824 5.839706 34 H 4.344991 2.644029 1.931056 2.511132 3.073745 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138832 5.719233 5.868831 4.950113 5.679099 37 H 8.631028 6.513454 6.807139 6.304106 7.042811 38 H 10.121034 8.305984 8.554351 8.274363 8.861076 39 H 8.655365 7.268882 6.957679 7.080556 7.202539 40 H 6.863061 5.126774 4.639495 4.612945 4.771902 41 H 3.903434 3.820202 2.739498 3.875165 3.819335 42 H 5.345157 6.099149 5.430978 6.173195 6.107126 43 H 4.869471 5.044342 4.688180 5.085113 5.397611 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236403 5.759128 10.320606 6.778021 27 C 4.886954 7.253010 6.586175 10.598139 7.418831 28 C 6.137008 8.538144 7.936203 11.945578 8.800209 29 C 6.574822 8.974273 8.560965 12.969362 9.574443 30 C 5.854365 8.178977 7.946969 12.751153 9.092723 31 C 4.506404 6.813598 6.585581 11.491136 7.752205 32 H 6.800955 8.037803 7.141592 9.013355 7.249243 33 H 5.688448 7.594444 7.199035 11.309693 8.077198 34 H 2.491258 4.247042 3.231132 7.128121 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735069 2.724640 4.588615 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636443 2.673570 3.405780 40 H 3.776133 4.027189 2.685653 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865983 6.985617 42 H 7.639988 10.041023 9.639102 13.994546 10.647898 43 H 6.488037 8.719368 8.630781 13.625220 9.850586 44 H 3.343496 5.070239 4.941656 9.816819 6.063080 45 H 2.571175 3.922995 3.505249 8.052823 4.428917 46 H 2.756832 4.791372 4.174455 8.554521 5.069082 47 H 2.695188 4.494789 4.396063 9.427258 5.581505 48 H 3.437663 5.711769 5.399372 10.229833 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038544 9.087100 9.049371 7.956416 6.741353 27 C 8.739943 9.658224 9.424160 8.217702 7.125148 28 C 10.121841 11.044144 10.792497 9.567741 8.495609 29 C 10.855150 11.876518 11.753648 10.587239 9.434994 30 C 10.305349 11.424056 11.462451 10.392196 9.154375 31 C 8.942292 10.082111 10.176092 9.154738 7.887662 32 H 8.048616 8.503682 8.213315 7.426203 6.909789 33 H 9.089026 10.063268 10.127705 9.232998 8.166724 34 H 5.156338 6.042668 5.873918 4.757755 3.575222 35 H 6.798048 8.069636 8.394677 7.545853 6.169772 36 H 2.924921 4.245390 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763881 7.502335 6.511018 42 H 11.934478 12.946263 12.797309 11.611547 10.479504 43 H 11.012988 12.183744 12.307880 11.286794 10.016969 44 H 7.009447 8.170186 8.489759 7.732960 6.498181 45 H 5.364056 6.455493 6.741295 6.028922 4.846384 46 H 6.425902 7.411591 7.280936 6.125781 4.894348 47 H 6.780942 7.934577 8.076244 7.110938 5.798670 48 H 7.825975 8.926859 8.916385 7.805787 6.523912 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465449 6.248029 7.018904 7.073675 33 H 3.043395 3.535422 3.903458 3.882110 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021419 4.065672 36 H 7.287442 8.326983 9.605654 10.008374 9.166593 37 H 8.326535 9.166695 10.530592 11.147769 10.474259 38 H 10.060938 10.677063 12.063191 12.864142 12.365064 39 H 8.193298 8.272411 9.574400 10.688359 10.633565 40 H 5.932033 6.200041 7.551006 8.542374 8.354847 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347712 3.694714 4.801074 5.517395 5.290661 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178249 3.939113 4.281685 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961666 4.921658 0.000000 35 H 2.796336 7.125309 4.721916 3.516439 0.000000 36 H 7.805338 8.858836 8.519218 5.287652 5.201735 37 H 9.092700 8.513536 9.254347 5.685291 6.805143 38 H 11.009545 9.271943 10.903634 7.066643 8.938741 39 H 9.468697 7.461788 9.518628 5.038158 8.088735 40 H 7.144376 6.516301 7.579636 2.784568 5.628422 41 H 3.371822 5.125753 4.123368 3.185477 4.516189 42 H 3.388289 7.777642 4.644115 6.937029 6.028224 43 H 2.134511 7.867186 3.944002 6.556891 4.533771 44 H 2.798985 5.164916 2.695695 3.630442 2.580867 45 H 4.098878 4.603509 3.799223 2.525209 3.094378 46 H 4.288900 7.318327 6.175758 2.625884 3.062902 47 H 4.442381 8.544993 6.759646 3.896200 2.514975 48 H 3.112250 7.776649 5.646731 3.726851 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867458 10.173463 7.452305 5.538376 42 H 11.070582 12.230857 13.938216 11.673696 9.567569 43 H 9.655064 11.096157 13.091507 11.582448 9.261782 44 H 5.956392 7.008712 8.972730 8.261461 6.070548 45 H 4.828855 5.473612 7.276902 6.600846 4.538005 46 H 5.804519 6.861501 8.438862 6.353939 4.009620 47 H 5.388493 6.969288 8.867968 7.527702 5.133067 48 H 6.710685 8.105677 9.918605 8.071387 5.681046 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480493 6.127452 4.755514 4.377113 47 H 4.896289 6.911278 6.020664 4.916138 4.848291 48 H 3.518211 5.184325 4.622897 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993202809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000110 -0.000003019 -0.000001320 2 9 -0.000000975 -0.000001343 -0.000000285 3 9 0.000001087 0.000003006 0.000000940 4 8 0.000000453 0.000000887 0.000000224 5 7 -0.000002078 0.000000856 0.000000878 6 7 -0.000002029 0.000001357 0.000001228 7 7 -0.000003074 0.000002206 0.000001794 8 7 0.000000626 -0.000000964 -0.000000506 9 7 0.000001278 0.000001211 0.000000153 10 6 -0.000002684 0.000002312 0.000001783 11 6 -0.000002537 0.000001252 0.000001213 12 6 -0.000001473 -0.000000315 0.000000308 13 6 -0.000000091 0.000000028 0.000000024 14 6 0.000000575 -0.000001141 -0.000000619 15 6 0.000001911 -0.000000871 -0.000000918 16 6 0.000000302 -0.000001519 -0.000000860 17 6 0.000000219 -0.000002728 -0.000001213 18 6 0.000000458 -0.000001597 -0.000000674 19 6 0.000001145 0.000000746 -0.000000005 20 6 0.000000604 -0.000000958 -0.000000605 21 6 0.000000192 -0.000001503 -0.000000758 22 6 0.000000342 -0.000000947 -0.000000499 23 6 0.000000936 0.000000172 -0.000000223 24 6 0.000001379 0.000000720 -0.000000118 25 6 0.000001170 0.000000160 -0.000000248 26 6 0.000000029 0.000000419 0.000000178 27 6 0.000000546 0.000001539 0.000000470 28 6 0.000000568 0.000001912 0.000000684 29 6 0.000000127 0.000001248 0.000000476 30 6 -0.000000418 0.000000143 0.000000169 31 6 -0.000000519 -0.000000226 0.000000079 32 1 -0.000002878 0.000003001 0.000002097 33 1 -0.000002610 0.000000838 0.000001153 34 1 0.000000513 0.000000565 0.000000104 35 1 0.000000130 -0.000001775 -0.000000787 36 1 0.000000011 -0.000003405 -0.000001433 37 1 -0.000000314 -0.000002359 -0.000000894 38 1 0.000000012 -0.000001366 -0.000000572 39 1 0.000001856 0.000001572 0.000000128 40 1 0.000001558 0.000000560 -0.000000220 41 1 0.000000892 0.000002104 0.000000619 42 1 0.000000162 0.000001590 0.000000619 43 1 -0.000000805 -0.000000429 0.000000049 44 1 -0.000001887 -0.000000917 0.000000157 45 1 -0.000001512 -0.000000585 0.000000209 46 1 0.000002325 -0.000000187 -0.000000758 47 1 0.000002353 -0.000001649 -0.000001377 48 1 0.000002016 -0.000000605 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 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= -4.77D-11 DEPred=-5.09D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.92742726D-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= 1.98114445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.784574D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.946498 6.664016 2 9 0 -2.012781 10.802634 2.890069 3 9 0 2.348986 9.531858 -0.058556 4 8 0 1.107083 8.410637 4.440555 5 7 0 1.134657 11.169479 5.058019 6 7 0 2.181910 10.899864 5.862978 7 7 0 2.704171 12.552640 4.414232 8 7 0 -0.482828 7.355915 6.490466 9 7 0 3.712400 4.226353 12.040532 10 6 0 3.095871 11.753439 5.441918 11 6 0 1.464729 12.150891 4.199220 12 6 0 -0.086661 10.392498 5.137518 13 6 0 -0.045094 9.172601 4.181972 14 6 0 -1.330095 8.307375 4.365556 15 6 0 -1.303030 7.078775 3.446440 16 6 0 -1.462951 7.860285 5.798195 17 6 0 -2.194783 7.255434 8.035228 18 6 0 -0.875932 7.013134 7.769419 19 6 0 2.938015 4.699513 11.321379 20 6 0 0.107561 6.424892 8.696866 21 6 0 -0.142894 6.373011 10.074337 22 6 0 0.779662 5.805111 10.938676 23 6 0 1.975809 5.286785 10.428243 24 6 0 2.242424 5.340824 9.055912 25 6 0 1.310258 5.907809 8.199581 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174491 9.354238 1.964877 28 6 0 1.264605 9.844107 0.671037 29 6 0 0.284937 10.642510 0.103251 30 6 0 -0.831514 10.958382 0.871060 31 6 0 -0.921438 10.467669 2.162817 32 1 0 4.075745 11.805733 5.894758 33 1 0 0.778465 12.534914 3.456762 34 1 0 0.975853 7.977029 5.303244 35 1 0 -2.195565 8.927416 4.118247 36 1 0 -2.751338 7.050678 8.937689 37 1 0 -1.056947 6.793880 10.479184 38 1 0 0.584549 5.768067 12.004346 39 1 0 3.171471 4.937951 8.668715 40 1 0 1.505913 5.947216 7.134310 41 1 0 1.965221 8.737799 2.372433 42 1 0 0.398073 11.004596 -0.911448 43 1 0 -1.631133 11.579059 0.484341 44 1 0 -0.934600 11.038092 4.903030 45 1 0 -0.171752 10.052248 6.171083 46 1 0 -0.414831 6.478779 3.655065 47 1 0 -2.190656 6.464209 3.610625 48 1 0 -1.282577 7.385421 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827353 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455148 3.839395 5.507789 2.827231 0.000000 6 N 5.986267 5.142283 6.079796 3.061828 1.348105 7 N 7.641747 5.256923 5.408985 4.439321 2.188828 8 N 2.555538 5.213778 7.459462 2.800426 4.383085 9 N 9.343929 12.639467 13.281386 9.058452 10.178764 10 C 7.259320 5.789153 5.979003 4.016507 2.082005 11 C 6.584681 3.952816 5.076407 3.765058 1.345234 12 C 4.072732 2.988173 5.802781 2.416311 1.449703 13 C 4.022283 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723123 3.831503 5.624930 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271557 17 C 1.717015 6.252073 9.557054 5.015824 5.938745 18 C 2.539577 6.281782 8.832964 4.119065 5.354378 19 C 8.188857 11.525860 12.377457 8.029351 9.183803 20 C 3.984578 7.574916 9.556916 4.801917 6.066897 21 C 4.696790 8.644752 10.902445 6.119956 7.057031 22 C 6.071796 9.876895 11.717105 7.008676 7.967722 23 C 6.755482 10.156649 11.319579 6.809225 8.009553 24 C 6.293522 9.271233 10.032430 5.658115 7.154266 25 C 4.977549 7.949391 9.077969 4.520586 6.130695 26 C 5.240613 2.369373 3.620390 2.355542 2.962333 27 C 6.417437 3.621123 2.346331 2.650266 3.586672 28 C 7.575645 4.072362 1.343759 4.035953 4.584660 29 C 7.801411 3.615453 2.349474 4.946654 5.054646 30 C 6.868299 2.344365 3.607594 4.794837 4.630445 31 C 5.548475 1.353561 4.062747 3.678909 3.619704 32 H 8.064188 6.863273 6.602588 4.738601 3.123292 33 H 6.733463 3.333615 4.882863 4.252706 2.134318 34 H 4.167514 4.768584 5.749077 0.974407 3.205790 35 H 2.834129 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155162 10.634941 6.079565 6.864206 37 H 4.417866 8.635878 11.407930 6.615283 7.303288 38 H 6.771312 10.731404 12.759035 8.029144 8.816424 39 H 7.120634 9.729529 9.896754 5.847955 7.484496 40 H 4.918392 7.346418 8.080702 3.672032 5.632126 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833869 4.506055 2.588907 5.989595 6.016999 43 H 7.290958 2.556563 4.508561 5.760934 5.360586 44 H 4.095599 2.295632 6.137427 3.359446 2.079209 45 H 3.531135 3.836342 6.740425 2.706480 2.047883 46 H 4.207348 4.672727 5.545354 2.581722 5.135354 47 H 3.480960 4.401451 6.594066 3.918220 5.940726 48 H 4.619052 3.528797 4.881745 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478185 6.440004 0.000000 9 N 9.221731 11.335962 7.628717 0.000000 10 C 1.319548 1.359518 5.765826 10.028900 0.000000 11 C 2.201706 1.320549 5.659910 11.372621 2.088753 12 C 2.435184 3.602513 3.347872 10.005288 3.474669 13 C 3.281580 4.363149 2.970034 10.017040 4.256037 14 C 4.614916 5.856616 2.477575 10.049216 5.711662 15 C 5.708343 6.852553 3.164748 10.351293 6.721960 16 C 4.746393 6.426388 1.301641 8.885746 6.005534 17 C 6.095570 8.072902 2.308068 7.753231 7.412713 18 C 5.300150 7.400037 1.381214 6.860127 6.607796 19 C 8.295191 10.461117 6.488171 1.157900 9.184272 20 C 5.688516 7.914078 2.466488 5.385958 6.922289 21 C 6.605502 8.850445 3.731727 4.830875 7.803711 22 C 7.327040 9.581297 4.877033 3.508206 8.423881 23 C 7.238148 9.459994 5.082547 2.596101 8.242305 24 C 6.411039 8.588871 4.250777 3.508679 7.410193 25 C 5.580332 7.773393 2.869363 4.832234 6.705558 26 C 3.969614 4.256902 4.434585 11.373167 4.567132 27 C 4.312661 4.309181 5.217371 11.586847 4.640871 28 C 5.377018 4.839423 6.565849 12.915738 5.455308 29 C 6.069530 5.299608 7.224104 13.979029 6.134890 30 C 5.831243 5.253266 6.684090 13.810303 6.078586 31 C 4.848582 4.749844 5.348264 12.569635 5.342703 32 H 2.099577 2.151986 6.398151 9.764710 1.080719 33 H 3.230004 2.150677 6.133209 12.301271 3.149908 34 H 3.211050 4.971282 1.980664 8.182134 4.333010 35 H 5.108514 6.102235 3.321220 10.943794 6.143110 36 H 6.971873 8.971947 3.350852 7.706124 8.278056 37 H 6.975575 9.170222 4.068829 5.637081 8.198607 38 H 8.161085 10.398705 5.836388 3.487354 9.230215 39 H 6.663018 8.735129 4.893386 3.488284 7.541141 40 H 5.157710 7.243360 2.520725 5.648095 6.253349 41 H 4.111616 4.389534 4.986054 10.811009 4.449066 42 H 7.006132 6.006446 8.299227 14.989433 6.942920 43 H 6.627996 5.931844 7.431492 14.702421 6.852193 44 H 3.263930 3.971578 4.035155 10.905885 4.128779 45 H 2.520537 4.196358 2.732944 9.136636 3.755408 46 H 5.582466 6.869956 2.968752 9.613715 6.583305 47 H 6.623251 7.853287 3.464866 10.531733 7.699152 48 H 6.029775 6.830698 4.169718 11.309410 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956818 2.518863 1.506650 2.483361 17 C 7.216127 4.762569 4.810849 3.914174 4.677970 18 C 6.679938 4.355451 4.268883 3.669823 4.344521 19 C 10.412433 8.933021 8.937482 8.922830 9.255378 20 C 7.406605 5.333720 5.287483 4.936683 5.475792 21 C 8.395556 6.366444 6.524357 6.143402 6.765577 22 C 9.282161 7.446346 7.594292 7.342909 7.879939 23 C 9.283205 7.636351 7.628861 7.537183 7.918812 24 C 8.400553 6.804253 6.608370 6.600208 6.859803 25 C 7.416389 5.607142 5.351358 5.237282 5.549125 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591350 3.568493 2.536906 3.623829 3.675714 28 C 4.220116 4.698522 3.806954 4.769013 4.684301 29 C 4.521513 5.054151 4.348047 5.121370 5.137972 30 C 4.215621 4.367802 3.843124 4.414513 4.680412 31 C 3.560051 3.090526 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181539 6.618163 7.567670 33 H 1.081516 2.857155 3.536853 4.810823 5.839708 34 H 4.344997 2.644029 1.931056 2.511132 3.073742 35 H 4.878023 2.762762 2.165340 1.093001 2.159957 36 H 8.138826 5.719227 5.868829 4.950113 5.679102 37 H 8.631012 6.513439 6.807131 6.304103 7.042812 38 H 10.121026 8.305974 8.554346 8.274361 8.861076 39 H 8.655396 7.268897 6.957688 7.080557 7.202531 40 H 6.863092 5.126792 4.639507 4.612947 4.771894 41 H 3.903440 3.820202 2.739498 3.875165 3.819334 42 H 5.345154 6.099149 5.430978 6.173195 6.107127 43 H 4.869464 5.044341 4.688180 5.085113 5.397614 44 H 2.736869 1.091228 2.188882 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236401 5.759129 10.320608 6.778022 27 C 4.886955 7.253010 6.586176 10.598142 7.418833 28 C 6.137008 8.538144 7.936204 11.945582 8.800211 29 C 6.574821 8.974272 8.560965 12.969365 9.574444 30 C 5.854364 8.178975 7.946968 12.751155 9.092724 31 C 4.506402 6.813595 6.585580 11.491138 7.752204 32 H 6.800959 8.037808 7.141602 9.013380 7.249258 33 H 5.688446 7.594437 7.199035 11.309703 8.077201 34 H 2.491259 4.247043 3.231133 7.128123 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735072 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185289 5.879517 4.636442 2.673570 3.405780 40 H 3.776134 4.027187 2.685653 4.597742 2.150615 41 H 4.925265 7.181245 6.338302 9.865987 6.985620 42 H 7.639987 10.041022 9.639102 13.994550 10.647900 43 H 6.488036 8.719365 8.630779 13.625221 9.850586 44 H 3.343492 5.070230 4.941651 9.816819 6.063077 45 H 2.571175 3.922990 3.505247 8.052824 4.428916 46 H 2.756831 4.791373 4.174453 8.554515 5.069078 47 H 2.695189 4.494794 4.396064 9.427255 5.581504 48 H 3.437663 5.711771 5.399371 10.229828 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038540 9.087097 9.049373 7.956423 6.741359 27 C 8.739941 9.658223 9.424163 8.217710 7.125156 28 C 10.121838 11.044142 10.792501 9.567749 8.495617 29 C 10.855147 11.876516 11.753650 10.587246 9.435001 30 C 10.305344 11.424053 11.462453 10.392202 9.154381 31 C 8.942287 10.082107 10.176093 9.154743 7.887668 32 H 8.048619 8.503690 8.213337 7.426238 6.909822 33 H 9.089018 10.063265 10.127713 9.233017 8.166741 34 H 5.156336 6.042667 5.873921 4.757762 3.575230 35 H 6.798047 8.069635 8.394677 7.545855 6.169773 36 H 2.924923 4.245391 5.261082 5.279700 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328006 9.131633 8.763885 7.502344 6.511027 42 H 11.934474 12.946261 12.797312 11.611555 10.479511 43 H 11.012983 12.183740 12.307881 11.286800 10.016975 44 H 7.009436 8.170178 8.489759 7.732967 6.498187 45 H 5.364047 6.455486 6.741296 6.028930 4.846393 46 H 6.425900 7.411588 7.280931 6.125773 4.894340 47 H 6.780945 7.934578 8.076241 7.110931 5.798663 48 H 7.825974 8.926857 8.916380 7.805781 6.523906 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465444 6.248020 7.018894 7.073666 33 H 3.043398 3.535429 3.903465 3.882112 3.429772 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021997 4.969543 5.021417 4.065671 36 H 7.287441 8.326982 9.605653 10.008372 9.166590 37 H 8.326527 9.166688 10.530585 11.147761 10.474251 38 H 10.060933 10.677059 12.063187 12.864137 12.365058 39 H 8.193308 8.272423 9.574412 10.688370 10.633575 40 H 5.932045 6.200054 7.551019 8.542385 8.354857 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989533 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347715 3.694718 4.801079 5.517400 5.290666 47 H 4.007778 4.731276 5.657183 5.990695 5.435998 48 H 2.667943 3.178247 3.939112 4.281686 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378843 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961673 4.921664 0.000000 35 H 2.796335 7.125309 4.721913 3.516439 0.000000 36 H 7.805335 8.858840 8.519209 5.287653 5.201735 37 H 9.092691 8.513528 9.254330 5.685286 6.805140 38 H 11.009539 9.271943 10.903625 7.066640 8.938740 39 H 9.468706 7.461835 9.518655 5.038168 8.088737 40 H 7.144387 6.516345 7.579664 2.784583 5.628424 41 H 3.371822 5.125750 4.123378 3.185478 4.516188 42 H 3.388289 7.777630 4.644117 6.937029 6.028222 43 H 2.134511 7.867176 3.943996 6.556891 4.533769 44 H 2.798986 5.164916 2.695693 3.630442 2.580866 45 H 4.098878 4.603510 3.799222 2.525208 3.094382 46 H 4.288903 7.318329 6.175763 2.625880 3.062902 47 H 4.442382 8.544994 6.759646 3.896198 2.514974 48 H 3.112252 7.776646 5.646732 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305018 0.000000 38 H 4.709311 2.464331 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753313 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867453 10.173460 7.452318 5.538391 42 H 11.070580 12.230850 13.938211 11.673707 9.567581 43 H 9.655060 11.096148 13.091500 11.582457 9.261792 44 H 5.956382 7.008694 8.972718 8.261473 6.070562 45 H 4.828850 5.473596 7.276892 6.600859 4.538022 46 H 5.804520 6.861501 8.438860 6.353929 4.009609 47 H 5.388499 6.969295 8.867972 7.527692 5.133055 48 H 6.710688 8.105678 9.918604 8.071379 5.681038 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965340 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523203 6.480499 6.127457 4.755513 4.377112 47 H 4.896288 6.911278 6.020665 4.916136 4.848292 48 H 3.518208 5.184326 4.622901 4.442626 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992439220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000003 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000009 -0.000003066 -0.000001237 2 9 -0.000001034 -0.000001301 -0.000000268 3 9 0.000001041 0.000003005 0.000000985 4 8 0.000000424 0.000000929 0.000000261 5 7 -0.000002071 0.000000563 0.000000954 6 7 -0.000002230 0.000001602 0.000001238 7 7 -0.000002867 0.000002156 0.000001695 8 7 0.000000642 -0.000000874 -0.000000664 9 7 0.000001307 0.000001214 0.000000157 10 6 -0.000002652 0.000002289 0.000001748 11 6 -0.000002591 0.000001325 0.000001367 12 6 -0.000001347 -0.000000144 0.000000303 13 6 -0.000000056 -0.000000127 0.000000060 14 6 0.000000524 -0.000001093 -0.000000650 15 6 0.000001873 -0.000000910 -0.000000948 16 6 0.000000549 -0.000001610 -0.000000694 17 6 0.000000095 -0.000002704 -0.000001161 18 6 0.000000421 -0.000001519 -0.000000917 19 6 0.000000971 0.000000824 -0.000000134 20 6 0.000000599 -0.000000968 -0.000000606 21 6 0.000000161 -0.000001561 -0.000000540 22 6 0.000000346 -0.000000988 -0.000000513 23 6 0.000001055 0.000000119 -0.000000170 24 6 0.000001405 0.000000750 -0.000000028 25 6 0.000001332 0.000000142 -0.000000327 26 6 0.000000002 0.000000441 0.000000175 27 6 0.000000476 0.000001543 0.000000547 28 6 0.000000667 0.000001929 0.000000514 29 6 0.000000055 0.000001255 0.000000557 30 6 -0.000000439 0.000000139 0.000000193 31 6 -0.000000398 -0.000000271 -0.000000062 32 1 -0.000002871 0.000002995 0.000002100 33 1 -0.000002655 0.000000860 0.000001097 34 1 0.000000512 0.000000576 0.000000085 35 1 0.000000143 -0.000001796 -0.000000771 36 1 -0.000000016 -0.000003402 -0.000001432 37 1 -0.000000338 -0.000002406 -0.000000908 38 1 -0.000000029 -0.000001395 -0.000000601 39 1 0.000001862 0.000001626 0.000000116 40 1 0.000001570 0.000000599 -0.000000207 41 1 0.000000910 0.000002084 0.000000632 42 1 0.000000173 0.000001589 0.000000613 43 1 -0.000000791 -0.000000433 0.000000054 44 1 -0.000001888 -0.000000936 0.000000192 45 1 -0.000001539 -0.000000615 0.000000158 46 1 0.000002331 -0.000000185 -0.000000750 47 1 0.000002369 -0.000001646 -0.000001376 48 1 0.000002008 -0.000000601 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000066 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -1.36D-11 DEPred=-1.78D-12 R= 7.64D+00 Trust test= 7.64D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.10160349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12958 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 -0.00000 0.00000 -0.00001 -0.00001 3.12098 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23395 0.00000 0.00000 -0.00000 -0.00000 1.23394 D6 -0.88609 -0.00000 0.00000 -0.00000 -0.00000 -0.88610 D7 -2.98415 0.00000 0.00000 -0.00000 -0.00000 -2.98416 D8 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00757 D11 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 D12 -3.07900 0.00000 0.00000 0.00001 0.00001 -3.07900 D13 0.07113 0.00000 0.00000 0.00000 0.00000 0.07114 D14 -1.57312 -0.00000 0.00000 -0.00002 -0.00002 -1.57314 D15 2.57187 -0.00000 0.00000 -0.00002 -0.00002 2.57186 D16 0.51914 -0.00000 0.00000 -0.00002 -0.00002 0.51912 D17 1.49140 -0.00000 0.00000 -0.00002 -0.00002 1.49138 D18 -0.64679 -0.00000 0.00000 -0.00002 -0.00002 -0.64681 D19 -2.69953 -0.00000 0.00000 -0.00002 -0.00002 -2.69955 D20 -0.00320 0.00000 0.00000 -0.00000 -0.00000 -0.00320 D21 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D27 -3.12768 0.00000 0.00000 0.00001 0.00001 -3.12767 D28 0.01257 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.11077 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.920634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.946473 6.664015 2 9 0 -2.012780 10.802650 2.890065 3 9 0 2.348971 9.531824 -0.058561 4 8 0 1.107069 8.410633 4.440555 5 7 0 1.134676 11.169465 5.058024 6 7 0 2.181911 10.899845 5.863002 7 7 0 2.704227 12.552583 4.414233 8 7 0 -0.482834 7.355934 6.490471 9 7 0 3.712426 4.226398 12.040527 10 6 0 3.095896 11.753393 5.441940 11 6 0 1.464779 12.150857 4.199212 12 6 0 -0.086656 10.392506 5.137517 13 6 0 -0.045103 9.172605 4.181973 14 6 0 -1.330111 8.307391 4.365563 15 6 0 -1.303068 7.078795 3.446440 16 6 0 -1.462962 7.860294 5.798200 17 6 0 -2.194795 7.255409 8.035224 18 6 0 -0.875939 7.013133 7.769419 19 6 0 2.938035 4.699549 11.321375 20 6 0 0.107560 6.424900 8.696865 21 6 0 -0.142930 6.372938 10.074327 22 6 0 0.779633 5.805048 10.938665 23 6 0 1.975823 5.286812 10.428240 24 6 0 2.242474 5.340932 9.055920 25 6 0 1.310300 5.907907 8.199590 26 6 0 0.060298 9.664761 2.743496 27 6 0 1.174478 9.354224 1.964874 28 6 0 1.264595 9.844087 0.671032 29 6 0 0.284933 10.642496 0.103245 30 6 0 -0.831515 10.958381 0.871055 31 6 0 -0.921440 10.467674 2.162814 32 1 0 4.075765 11.805675 5.894793 33 1 0 0.778532 12.534881 3.456738 34 1 0 0.975839 7.977032 5.303247 35 1 0 -2.195576 8.927443 4.118264 36 1 0 -2.751353 7.050638 8.937680 37 1 0 -1.057019 6.793734 10.479168 38 1 0 0.584490 5.767940 12.004326 39 1 0 3.171555 4.938129 8.668730 40 1 0 1.505985 5.947375 7.134326 41 1 0 1.965203 8.737779 2.372432 42 1 0 0.398070 11.004578 -0.911455 43 1 0 -1.631129 11.579064 0.484335 44 1 0 -0.934584 11.038112 4.903024 45 1 0 -0.171758 10.052257 6.171081 46 1 0 -0.414867 6.478796 3.655048 47 1 0 -2.190693 6.464232 3.610637 48 1 0 -1.282631 7.385446 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827383 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661098 4.226018 4.800150 0.000000 5 N 5.455180 3.839411 5.507797 2.827222 0.000000 6 N 5.986283 5.142299 6.079828 3.061833 1.348105 7 N 7.641782 5.256949 5.408981 4.439297 2.188829 8 N 2.555538 5.213780 7.459453 2.800417 4.383065 9 N 9.343930 12.639463 13.281359 9.058437 10.178720 10 C 7.259341 5.789175 5.979028 4.016497 2.082005 11 C 6.584723 3.952841 5.076393 3.765034 1.345234 12 C 4.072768 2.988179 5.802782 2.416310 1.449702 13 C 4.022297 2.863184 4.882905 1.405335 2.479273 14 C 2.842522 2.978162 5.882836 2.440519 3.840071 15 C 3.723103 3.831493 5.624924 2.927596 5.027263 16 C 1.734243 4.173369 7.185159 2.958232 4.271557 17 C 1.717014 6.252096 9.557051 5.015824 5.938765 18 C 2.539577 6.281794 8.832957 4.119061 5.354375 19 C 8.188858 11.525857 12.377432 8.029337 9.183762 20 C 3.984579 7.574923 9.556902 4.801908 6.066880 21 C 4.696789 8.644784 10.902456 6.119974 7.057071 22 C 6.071794 9.876920 11.717110 7.008689 7.967746 23 C 6.755483 10.156649 11.319557 6.809212 8.009517 24 C 6.293526 9.271209 10.032382 5.658074 7.154173 25 C 4.977554 7.949366 9.077922 4.520540 6.130602 26 C 5.240627 2.369373 3.620390 2.355542 2.962340 27 C 6.417443 3.621123 2.346331 2.650265 3.586678 28 C 7.575654 4.072363 1.343758 4.035952 4.584670 29 C 7.801424 3.615453 2.349474 4.946653 5.054660 30 C 6.868319 2.344364 3.607595 4.794837 4.630461 31 C 5.548496 1.353561 4.062746 3.678909 3.619719 32 H 8.064201 6.863296 6.602624 4.738594 3.123292 33 H 6.733515 3.333642 4.882823 4.252676 2.134318 34 H 4.167516 4.768586 5.749074 0.974407 3.205775 35 H 2.834132 2.249064 6.201940 3.358338 4.123154 36 H 2.452942 7.155188 10.634939 6.079567 6.864233 37 H 4.417862 8.635935 11.407965 6.615323 7.303381 38 H 6.771308 10.731443 12.759055 8.029169 8.816479 39 H 7.120639 9.729486 9.896681 5.847892 7.484359 40 H 4.918401 7.346370 8.080627 3.671945 5.631974 41 H 6.582736 4.511761 2.586023 2.262863 3.716891 42 H 8.833883 4.506055 2.588908 5.989594 6.017013 43 H 7.290982 2.556563 4.508561 5.760934 5.360604 44 H 4.095652 2.295638 6.137424 3.359446 2.079210 45 H 3.531165 3.836342 6.740428 2.706483 2.047882 46 H 4.207334 4.672713 5.545330 2.581726 5.135349 47 H 3.480924 4.401448 6.594064 3.918223 5.940726 48 H 4.619031 3.528777 4.881751 3.306449 5.218857 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478157 6.439975 0.000000 9 N 9.221669 11.335880 7.628717 0.000000 10 C 1.319548 1.359518 5.765793 10.028814 0.000000 11 C 2.201706 1.320548 5.659890 11.372563 2.088753 12 C 2.435183 3.602513 3.347866 10.005271 3.474669 13 C 3.281587 4.363143 2.970028 10.017029 4.256038 14 C 4.614915 5.856612 2.477576 10.049217 5.711659 15 C 5.708351 6.852546 3.164761 10.351313 6.721961 16 C 4.746385 6.426384 1.301641 8.885746 6.005525 17 C 6.095574 8.072920 2.308068 7.753233 7.412718 18 C 5.300132 7.400025 1.381214 6.860128 6.607776 19 C 8.295132 10.461043 6.488171 1.157901 9.184192 20 C 5.688483 7.914045 2.466488 5.385958 6.922248 21 C 6.605530 8.850479 3.731734 4.830875 7.803736 22 C 7.327052 9.581310 4.877038 3.508206 8.423887 23 C 7.238095 9.459931 5.082548 2.596100 8.242235 24 C 6.410921 8.588736 4.250772 3.508679 7.410050 25 C 5.580215 7.773267 2.869356 4.832233 6.705423 26 C 3.969634 4.256904 4.434579 11.373153 4.567147 27 C 4.312687 4.309175 5.217362 11.586827 4.640888 28 C 5.377049 4.839426 6.565842 12.915716 5.455335 29 C 6.069560 5.299625 7.224099 13.979010 6.134921 30 C 5.831269 5.253290 6.684088 13.810290 6.078617 31 C 4.848604 4.749863 5.348263 12.569624 5.342727 32 H 2.099577 2.151986 6.398113 9.764605 1.080719 33 H 3.230003 2.150677 6.133194 12.301222 3.149908 34 H 3.211039 4.971251 1.980654 8.182121 4.332987 35 H 5.108511 6.102238 3.321218 10.943791 6.143109 36 H 6.971881 8.971974 3.350853 7.706129 8.278068 37 H 6.975659 9.170320 4.068841 5.637079 8.198695 38 H 8.161132 10.398759 5.836395 3.487355 9.230262 39 H 6.662849 8.734932 4.893378 3.488283 7.540936 40 H 5.157529 7.243167 2.520712 5.648093 6.253146 41 H 4.111639 4.389514 4.986043 10.810985 4.449075 42 H 7.006163 6.006465 8.299222 14.989413 6.942954 43 H 6.628022 5.931876 7.431492 14.702409 6.852226 44 H 3.263927 3.971585 4.035158 10.905875 4.128780 45 H 2.520531 4.196360 2.732935 9.136625 3.755406 46 H 5.582473 6.869935 2.968773 9.613746 6.583299 47 H 6.623253 7.853281 3.464875 10.531750 7.699150 48 H 6.029795 6.830699 4.169731 11.309434 6.893068 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826959 3.914087 2.550984 1.534590 0.000000 16 C 5.434829 2.956826 2.518864 1.506650 2.483361 17 C 7.216154 4.762597 4.810858 3.914174 4.677960 18 C 6.679936 4.355461 4.268885 3.669824 4.344525 19 C 10.412381 8.933007 8.937472 8.922831 9.255396 20 C 7.406585 5.333720 5.287479 4.936684 5.475802 21 C 8.395597 6.366489 6.524380 6.143410 6.765577 22 C 9.282184 7.446378 7.594308 7.342915 7.879943 23 C 9.283161 7.636340 7.628852 7.537185 7.918830 24 C 8.400447 6.804199 6.608335 6.600204 6.859832 25 C 7.416287 5.607085 5.351319 5.237276 5.549154 26 C 3.205051 2.506500 1.523989 2.531164 3.006679 27 C 3.591337 3.568494 2.536905 3.623828 3.675710 28 C 4.220109 4.698524 3.806954 4.769013 4.684295 29 C 4.521519 5.054153 4.348048 5.121370 5.137963 30 C 4.215637 4.367806 3.843126 4.414514 4.680401 31 C 3.560066 3.090530 2.553855 3.112224 3.643876 32 H 3.132314 4.460523 5.181541 6.618159 7.567673 33 H 1.081516 2.857156 3.536840 4.810822 5.839695 34 H 4.344971 2.644026 1.931055 2.511134 3.073756 35 H 4.878028 2.762758 2.165340 1.093001 2.159957 36 H 8.138862 5.719259 5.868840 4.950112 5.679087 37 H 8.631112 6.513525 6.807178 6.304119 7.042803 38 H 10.121085 8.306029 8.554376 8.274371 8.861074 39 H 8.655236 7.268812 6.957633 7.080548 7.202569 40 H 6.862929 5.126689 4.639437 4.612935 4.771938 41 H 3.903416 3.820201 2.739496 3.875164 3.819334 42 H 5.345160 6.099151 5.430979 6.173195 6.107117 43 H 4.869487 5.044345 4.688181 5.085114 5.397602 44 H 2.736877 1.091227 2.188883 2.811075 4.234809 45 H 3.312196 1.091452 2.178619 2.765182 4.188676 46 H 6.000123 4.197924 2.769654 2.164778 1.091979 47 H 6.785765 4.710591 3.502180 2.169735 1.092029 48 H 5.787988 4.239840 2.811940 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715927 3.024375 2.501949 3.721251 1.401017 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939271 3.765082 2.455089 2.421108 25 C 4.155656 3.758786 2.487211 3.722256 1.400410 26 C 3.861042 6.236410 5.759129 10.320596 6.778018 27 C 4.886953 7.253011 6.586171 10.598124 7.418824 28 C 6.137007 8.538147 7.936201 11.945563 8.800202 29 C 6.574823 8.974279 8.560965 12.969348 9.574438 30 C 5.854368 8.178988 7.946973 12.751144 9.092723 31 C 4.506408 6.813610 6.585586 11.491129 7.752205 32 H 6.800946 8.037804 7.141573 9.013282 7.249207 33 H 5.688453 7.594473 7.199041 11.309659 8.077190 34 H 2.491256 4.247041 3.231128 7.128111 3.831405 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818071 2.735058 2.724641 4.588614 2.160762 38 H 6.861925 5.068606 4.649495 2.673398 3.405637 39 H 6.185284 5.879526 4.636443 2.673570 3.405780 40 H 3.776128 4.027200 2.685656 4.597740 2.150616 41 H 4.925260 7.181240 6.338293 9.865965 6.985606 42 H 7.639989 10.041029 9.639102 13.994532 10.647894 43 H 6.488042 8.719382 8.630787 13.625212 9.850588 44 H 3.343509 5.070271 4.941671 9.816811 6.063086 45 H 2.571177 3.923017 3.505257 8.052814 4.428919 46 H 2.756836 4.791368 4.174464 8.554545 5.069097 47 H 2.695184 4.494769 4.396059 9.427271 5.581508 48 H 3.437663 5.711760 5.399375 10.229851 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038562 9.087113 9.049363 7.956386 6.741322 27 C 8.739957 9.658233 9.424148 8.217667 7.125112 28 C 10.121855 11.044152 10.792484 9.567706 8.495574 29 C 10.855167 11.876529 11.753637 10.587206 9.434962 30 C 10.305370 11.424071 11.462444 10.392168 9.154348 31 C 8.942314 10.082127 10.176087 9.154712 7.887636 32 H 8.048635 8.503686 8.213251 7.426075 6.909671 33 H 9.089065 10.063294 10.127678 9.232923 8.166652 34 H 5.156352 6.042677 5.873909 4.757724 3.575185 35 H 6.798053 8.069639 8.394675 7.545846 6.169764 36 H 2.924912 4.245385 5.261088 5.279714 4.283414 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145393 1.083807 41 H 8.328017 9.131639 8.763865 7.502297 6.510978 42 H 11.934494 12.946275 12.797298 11.611514 10.479473 43 H 11.013011 12.183761 12.307875 11.286769 10.016945 44 H 7.009489 8.170218 8.489755 7.732923 6.498143 45 H 5.364098 6.455524 6.741289 6.028880 4.846337 46 H 6.425908 7.411601 7.280959 6.125815 4.894382 47 H 6.780925 7.934567 8.076255 7.110969 5.798702 48 H 7.825978 8.926866 8.916401 7.805812 6.523935 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535174 5.465468 6.248054 7.018933 7.073701 33 H 3.043380 3.535394 3.903433 3.882097 3.429776 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742735 4.022002 4.969550 5.021425 4.065679 36 H 7.287450 8.326984 9.605657 10.008382 9.166606 37 H 8.326573 9.166728 10.530626 11.147806 10.474301 38 H 10.060963 10.677084 12.063212 12.864166 12.365091 39 H 8.193251 8.272357 9.574345 10.688307 10.633519 40 H 5.931978 6.199980 7.550947 8.542320 8.354798 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916487 4.968059 4.034074 45 H 3.457216 4.471217 5.688320 6.113557 5.417252 46 H 3.347699 3.694698 4.801055 5.517375 5.290643 47 H 4.007777 4.731275 5.657182 5.990693 5.435995 48 H 2.667943 3.178255 3.939115 4.281679 3.911746 31 32 33 34 35 31 C 0.000000 32 H 6.378869 0.000000 33 H 2.972792 4.165045 0.000000 34 H 4.434556 4.961651 4.921637 0.000000 35 H 2.796341 7.125307 4.721922 3.516439 0.000000 36 H 7.805352 8.858842 8.519256 5.287652 5.201735 37 H 9.092743 8.513609 9.254434 5.685321 6.805155 38 H 11.009573 9.271982 10.903688 7.066662 8.938747 39 H 9.468654 7.461603 9.518511 5.038112 8.088724 40 H 7.144329 6.516126 7.579517 2.784495 5.628409 41 H 3.371822 5.125767 4.123335 3.185475 4.516192 42 H 3.388288 7.777673 4.644103 6.937028 6.028231 43 H 2.134511 7.867213 3.944012 6.556891 4.533777 44 H 2.798987 5.164916 2.695705 3.630442 2.580867 45 H 4.098878 4.603506 3.799227 2.525208 3.094367 46 H 4.288884 7.318325 6.175735 2.625897 3.062902 47 H 4.442380 8.544991 6.759642 3.896205 2.514978 48 H 3.112238 7.776664 5.646718 3.726869 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304984 0.000000 38 H 4.709297 2.464328 0.000000 39 H 6.294113 4.960019 4.302057 0.000000 40 H 4.753336 4.298056 4.959663 2.479333 0.000000 41 H 8.258015 8.867486 10.173480 7.452247 5.538309 42 H 11.070589 12.230895 13.938240 11.673643 9.567516 43 H 9.655080 11.096201 13.091537 11.582405 9.261738 44 H 5.956429 7.008789 8.972781 8.261399 6.070477 45 H 4.828881 5.473690 7.276953 6.600780 4.537921 46 H 5.804512 6.861499 8.438867 6.353981 4.009670 47 H 5.388469 6.969255 8.867947 7.527748 5.133123 48 H 6.710672 8.105674 9.918608 8.071418 5.681078 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965338 4.505843 0.000000 45 H 4.552383 7.168956 6.066299 1.778140 0.000000 46 H 3.523186 6.480472 6.127434 4.755515 4.377117 47 H 4.896288 6.911276 6.020662 4.916142 4.848288 48 H 3.518223 5.184317 4.622881 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722540 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995283311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000024 -0.000017 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 0.000000268 -0.000002966 -0.000001456 2 9 -0.000000813 -0.000001413 -0.000000225 3 9 0.000001326 0.000002967 0.000000749 4 8 0.000000533 0.000000597 0.000000279 5 7 -0.000001898 0.000001356 0.000000942 6 7 -0.000001980 0.000001197 0.000001153 7 7 -0.000003113 0.000002600 0.000002158 8 7 0.000000434 -0.000000948 -0.000000307 9 7 0.000001100 0.000001295 0.000000028 10 6 -0.000002766 0.000002056 0.000001615 11 6 -0.000002641 0.000000702 0.000001065 12 6 -0.000001666 -0.000000852 0.000000270 13 6 -0.000000306 0.000000660 -0.000000132 14 6 0.000000789 -0.000001217 -0.000000614 15 6 0.000002094 -0.000000693 -0.000000744 16 6 0.000000252 -0.000001631 -0.000000864 17 6 0.000000086 -0.000002782 -0.000001196 18 6 0.000000554 -0.000001602 -0.000000808 19 6 0.000001487 0.000000590 0.000000231 20 6 0.000000726 -0.000001015 -0.000000412 21 6 0.000000177 -0.000001457 -0.000000997 22 6 0.000000687 -0.000001081 -0.000000611 23 6 0.000000640 0.000000302 -0.000000223 24 6 0.000001328 0.000000678 0.000000053 25 6 0.000001007 0.000000192 -0.000000246 26 6 -0.000000154 0.000000395 0.000000189 27 6 0.000000763 0.000001509 0.000000294 28 6 0.000000128 0.000001959 0.000001163 29 6 0.000000282 0.000001263 0.000000224 30 6 -0.000000307 0.000000098 0.000000188 31 6 -0.000000642 -0.000000212 0.000000360 32 1 -0.000002870 0.000003068 0.000002076 33 1 -0.000002577 0.000000871 0.000001090 34 1 0.000000483 0.000000590 0.000000057 35 1 0.000000056 -0.000001676 -0.000000882 36 1 0.000000116 -0.000003418 -0.000001424 37 1 -0.000000327 -0.000002292 -0.000000933 38 1 0.000000062 -0.000001369 -0.000000572 39 1 0.000001826 0.000001566 0.000000167 40 1 0.000001485 0.000000584 -0.000000236 41 1 0.000000873 0.000002150 0.000000571 42 1 0.000000128 0.000001581 0.000000663 43 1 -0.000000816 -0.000000436 0.000000046 44 1 -0.000001953 -0.000000805 -0.000000019 45 1 -0.000001440 -0.000000481 0.000000275 46 1 0.000002287 -0.000000181 -0.000000788 47 1 0.000002257 -0.000001690 -0.000001377 48 1 0.000002036 -0.000000611 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000103 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 5.78D-11 DEPred=-4.92D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.54470333D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50518 0.49482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -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 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.665252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.946477 6.664012 2 9 0 -2.012779 10.802645 2.890071 3 9 0 2.348975 9.531842 -0.058561 4 8 0 1.107075 8.410631 4.440552 5 7 0 1.134671 11.169468 5.058021 6 7 0 2.181915 10.899848 5.862987 7 7 0 2.704203 12.552609 4.414233 8 7 0 -0.482831 7.355926 6.490468 9 7 0 3.712415 4.226386 12.040535 10 6 0 3.095888 11.753410 5.441927 11 6 0 1.464758 12.150872 4.199217 12 6 0 -0.086655 10.392499 5.137518 13 6 0 -0.045099 9.172601 4.181971 14 6 0 -1.330104 8.307383 4.365559 15 6 0 -1.303052 7.078786 3.446438 16 6 0 -1.462957 7.860288 5.798197 17 6 0 -2.194791 7.255413 8.035223 18 6 0 -0.875937 7.013131 7.769418 19 6 0 2.938026 4.699539 11.321381 20 6 0 0.107560 6.424896 8.696865 21 6 0 -0.142915 6.372972 10.074331 22 6 0 0.779645 5.805080 10.938671 23 6 0 1.975817 5.286803 10.428244 24 6 0 2.242451 5.340885 9.055919 25 6 0 1.310281 5.907863 8.199587 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174483 9.354231 1.964874 28 6 0 1.264597 9.844098 0.671034 29 6 0 0.284933 10.642507 0.103249 30 6 0 -0.831515 10.958385 0.871060 31 6 0 -0.921439 10.467674 2.162818 32 1 0 4.075760 11.805697 5.894772 33 1 0 0.778501 12.534897 3.456752 34 1 0 0.975846 7.977028 5.303243 35 1 0 -2.195571 8.927431 4.118257 36 1 0 -2.751348 7.050646 8.937680 37 1 0 -1.056988 6.793801 10.479174 38 1 0 0.584516 5.768002 12.004336 39 1 0 3.171518 4.938051 8.668727 40 1 0 1.505953 5.947302 7.134320 41 1 0 1.965210 8.737787 2.372429 42 1 0 0.398069 11.004591 -0.911450 43 1 0 -1.631131 11.579067 0.484343 44 1 0 -0.934588 11.038101 4.903028 45 1 0 -0.171752 10.052250 6.171083 46 1 0 -0.414854 6.478786 3.655054 47 1 0 -2.190679 6.464224 3.610628 48 1 0 -1.282606 7.385436 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827370 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226017 4.800151 0.000000 5 N 5.455171 3.839402 5.507792 2.827227 0.000000 6 N 5.986282 5.142289 6.079810 3.061830 1.348105 7 N 7.641771 5.256935 5.408984 4.439312 2.188829 8 N 2.555538 5.213778 7.459459 2.800422 4.383072 9 N 9.343930 12.639462 13.281376 9.058445 10.178735 10 C 7.259338 5.789162 5.979015 4.016503 2.082005 11 C 6.584708 3.952827 5.076400 3.765047 1.345234 12 C 4.072756 2.988175 5.802781 2.416311 1.449703 13 C 4.022293 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723109 3.831498 5.624927 2.927591 5.027263 16 C 1.734242 4.173364 7.185161 2.958233 4.271558 17 C 1.717015 6.252085 9.557054 5.015826 5.938760 18 C 2.539577 6.281787 8.832962 4.119064 5.354377 19 C 8.188857 11.525856 12.377448 8.029345 9.183776 20 C 3.984578 7.574918 9.556911 4.801914 6.066886 21 C 4.696790 8.644766 10.902453 6.119967 7.057051 22 C 6.071795 9.876905 11.717110 7.008685 7.967732 23 C 6.755483 10.156646 11.319571 6.809219 8.009530 24 C 6.293525 9.271218 10.032409 5.658094 7.154212 25 C 4.977552 7.949376 9.077948 4.520563 6.130642 26 C 5.240621 2.369373 3.620390 2.355542 2.962335 27 C 6.417441 3.621123 2.346331 2.650265 3.586674 28 C 7.575650 4.072362 1.343759 4.035952 4.584664 29 C 7.801418 3.615453 2.349474 4.946654 5.054652 30 C 6.868310 2.344365 3.607595 4.794837 4.630451 31 C 5.548487 1.353561 4.062747 3.678909 3.619710 32 H 8.064202 6.863283 6.602605 4.738599 3.123292 33 H 6.733494 3.333627 4.882843 4.252693 2.134318 34 H 4.167517 4.768584 5.749076 0.974407 3.205782 35 H 2.834130 2.249062 6.201937 3.358337 4.123154 36 H 2.452944 7.155177 10.634942 6.079568 6.864226 37 H 4.417864 8.635905 11.407950 6.615306 7.303337 38 H 6.771310 10.731421 12.759048 8.029159 8.816451 39 H 7.120637 9.729505 9.896719 5.847922 7.484417 40 H 4.918397 7.346392 8.080666 3.671986 5.632041 41 H 6.582737 4.511761 2.586023 2.262865 3.716890 42 H 8.833876 4.506055 2.588908 5.989595 6.017005 43 H 7.290971 2.556563 4.508561 5.760934 5.360594 44 H 4.095632 2.295633 6.137424 3.359446 2.079210 45 H 3.531158 3.836341 6.740427 2.706483 2.047882 46 H 4.207336 4.672721 5.545344 2.581724 5.135352 47 H 3.480936 4.401448 6.594065 3.918222 5.940726 48 H 4.619038 3.528788 4.881747 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478168 6.439988 0.000000 9 N 9.221692 11.335914 7.628718 0.000000 10 C 1.319547 1.359518 5.765807 10.028849 0.000000 11 C 2.201706 1.320549 5.659898 11.372585 2.088753 12 C 2.435184 3.602513 3.347866 10.005275 3.474669 13 C 3.281583 4.363147 2.970030 10.017034 4.256038 14 C 4.614915 5.856615 2.477576 10.049218 5.711661 15 C 5.708346 6.852550 3.164757 10.351308 6.721961 16 C 4.746390 6.426387 1.301641 8.885747 6.005530 17 C 6.095578 8.072917 2.308068 7.753232 7.412722 18 C 5.300142 7.400032 1.381214 6.860128 6.607787 19 C 8.295155 10.461073 6.488171 1.157900 9.184225 20 C 5.688498 7.914060 2.466488 5.385958 6.922267 21 C 6.605517 8.850463 3.731731 4.830875 7.803725 22 C 7.327045 9.581302 4.877036 3.508206 8.423883 23 C 7.238116 9.459958 5.082548 2.596100 8.242264 24 C 6.410971 8.588796 4.250775 3.508679 7.410113 25 C 5.580265 7.773324 2.869360 4.832234 6.705483 26 C 3.969622 4.256904 4.434582 11.373160 4.567139 27 C 4.312672 4.309179 5.217367 11.586839 4.640879 28 C 5.377031 4.839425 6.565846 12.915729 5.455320 29 C 6.069543 5.299617 7.224102 13.979020 6.134904 30 C 5.831254 5.253277 6.684089 13.810296 6.078600 31 C 4.848591 4.749853 5.348263 12.569629 5.342713 32 H 2.099577 2.151986 6.398131 9.764649 1.080719 33 H 3.230004 2.150677 6.133199 12.301240 3.149908 34 H 3.211042 4.971267 1.980659 8.182128 4.332998 35 H 5.108512 6.102237 3.321219 10.943793 6.143110 36 H 6.971885 8.971967 3.350852 7.706126 8.278070 37 H 6.975622 9.170274 4.068835 5.637080 8.198656 38 H 8.161109 10.398732 5.836392 3.487354 9.230239 39 H 6.662920 8.735020 4.893382 3.488284 7.541026 40 H 5.157608 7.243255 2.520719 5.648094 6.253237 41 H 4.111625 4.389526 4.986050 10.811000 4.449071 42 H 7.006145 6.006456 8.299225 14.989425 6.942935 43 H 6.628007 5.931858 7.431491 14.702414 6.852207 44 H 3.263929 3.971581 4.035154 10.905874 4.128779 45 H 2.520534 4.196359 2.732936 9.136624 3.755407 46 H 5.582469 6.869948 2.968765 9.613737 6.583303 47 H 6.623252 7.853285 3.464875 10.531750 7.699152 48 H 6.029783 6.830698 4.169726 11.309426 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956822 2.518864 1.506650 2.483361 17 C 7.216145 4.762587 4.810856 3.914174 4.677963 18 C 6.679938 4.355456 4.268885 3.669824 4.344524 19 C 10.412401 8.933009 8.937476 8.922832 9.255392 20 C 7.406593 5.333718 5.287481 4.936684 5.475800 21 C 8.395576 6.366466 6.524369 6.143406 6.765579 22 C 9.282171 7.446360 7.594300 7.342913 7.879944 23 C 9.283178 7.636341 7.628856 7.537185 7.918825 24 C 8.400493 6.804220 6.608351 6.600207 6.859823 25 C 7.416333 5.607108 5.351337 5.237280 5.549144 26 C 3.205052 2.506499 1.523988 2.531164 3.006681 27 C 3.591344 3.568493 2.536906 3.623829 3.675712 28 C 4.220112 4.698522 3.806954 4.769013 4.684298 29 C 4.521515 5.054151 4.348047 5.121370 5.137968 30 C 4.215628 4.367803 3.843125 4.414513 4.680407 31 C 3.560057 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536847 4.810823 5.839701 34 H 4.344984 2.644027 1.931055 2.511133 3.073750 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138850 5.719248 5.868837 4.950112 5.679092 37 H 8.631064 6.513483 6.807156 6.304111 7.042808 38 H 10.121055 8.306000 8.554362 8.274367 8.861077 39 H 8.655307 7.268847 6.957659 7.080554 7.202557 40 H 6.863003 5.126734 4.639470 4.612942 4.771922 41 H 3.903429 3.820202 2.739498 3.875165 3.819335 42 H 5.345156 6.099150 5.430978 6.173195 6.107123 43 H 4.869474 5.044342 4.688180 5.085113 5.397608 44 H 2.736872 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188677 46 H 6.000134 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155658 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236407 5.759130 10.320602 6.778020 27 C 4.886954 7.253012 6.586175 10.598135 7.418830 28 C 6.137008 8.538146 7.936203 11.945574 8.800208 29 C 6.574822 8.974277 8.560965 12.969358 9.574442 30 C 5.854366 8.178982 7.946971 12.751149 9.092723 31 C 4.506405 6.813603 6.585583 11.491132 7.752204 32 H 6.800954 8.037813 7.141589 9.013323 7.249232 33 H 5.688450 7.594459 7.199038 11.309675 8.077193 34 H 2.491259 4.247044 3.231132 7.128118 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865979 6.985615 42 H 7.639988 10.041026 9.639103 13.994542 10.647897 43 H 6.488039 8.719374 8.630783 13.625215 9.850586 44 H 3.343501 5.070255 4.941661 9.816810 6.063080 45 H 2.571177 3.923009 3.505253 8.052813 4.428915 46 H 2.756833 4.791367 4.174459 8.554536 5.069090 47 H 2.695187 4.494779 4.396064 9.427271 5.581511 48 H 3.437663 5.711764 5.399374 10.229844 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038552 9.087106 9.049368 7.956404 6.741340 27 C 8.739951 9.658230 9.424157 8.217690 7.125135 28 C 10.121848 11.044149 10.792494 9.567729 8.495597 29 C 10.855158 11.876523 11.753645 10.587227 9.434982 30 C 10.305357 11.424062 11.462448 10.392184 9.154364 31 C 8.942300 10.082117 10.176089 9.154726 7.887651 32 H 8.048629 8.503687 8.213288 7.426147 6.909739 33 H 9.089041 10.063277 10.127691 9.232964 8.166692 34 H 5.156346 6.042674 5.873916 4.757743 3.575206 35 H 6.798050 8.069637 8.394676 7.545851 6.169769 36 H 2.924917 4.245388 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131639 8.763877 7.502322 6.511004 42 H 11.934485 12.946269 12.797306 11.611536 10.479493 43 H 11.012997 12.183750 12.307877 11.286783 10.016959 44 H 7.009462 8.170196 8.489753 7.732940 6.498161 45 H 5.364072 6.455502 6.741287 6.028898 4.846359 46 H 6.425906 7.411598 7.280950 6.125801 4.894367 47 H 6.780938 7.934577 8.076255 7.110959 5.798690 48 H 7.825978 8.926863 8.916394 7.805801 6.523925 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465455 6.248036 7.018912 7.073682 33 H 3.043389 3.535412 3.903449 3.882104 3.429773 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065674 36 H 7.287447 8.326985 9.605656 10.008378 9.166599 37 H 8.326552 9.166710 10.530608 11.147785 10.474276 38 H 10.060949 10.677074 12.063201 12.864153 12.365074 39 H 8.193279 8.272390 9.574380 10.688339 10.633546 40 H 5.932010 6.200017 7.550983 8.542353 8.354827 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347708 3.694710 4.801069 5.517390 5.290656 47 H 4.007777 4.731275 5.657182 5.990694 5.435995 48 H 2.667942 3.178250 3.939112 4.281682 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961661 4.921651 0.000000 35 H 2.796337 7.125308 4.721917 3.516439 0.000000 36 H 7.805345 8.858849 8.519238 5.287655 5.201735 37 H 9.092717 8.513574 9.254383 5.685306 6.805147 38 H 11.009555 9.271965 10.903655 7.066653 8.938743 39 H 9.468679 7.461705 9.518575 5.038138 8.088731 40 H 7.144356 6.516225 7.579584 2.784536 5.628417 41 H 3.371822 5.125758 4.123358 3.185477 4.516190 42 H 3.388289 7.777650 4.644109 6.937029 6.028226 43 H 2.134511 7.867193 3.944003 6.556891 4.533773 44 H 2.798984 5.164916 2.695697 3.630441 2.580867 45 H 4.098877 4.603508 3.799224 2.525207 3.094375 46 H 4.288895 7.318329 6.175751 2.625890 3.062902 47 H 4.442380 8.544994 6.759643 3.896204 2.514975 48 H 3.112246 7.776654 5.646725 3.726858 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479334 0.000000 41 H 8.258019 8.867473 10.173474 7.452284 5.538350 42 H 11.070586 12.230873 13.938227 11.673676 9.567549 43 H 9.655071 11.096174 13.091517 11.582430 9.261764 44 H 5.956411 7.008742 8.972748 8.261429 6.070514 45 H 4.828872 5.473645 7.276921 6.600811 4.537964 46 H 5.804512 6.861500 8.438866 6.353963 4.009646 47 H 5.388481 6.969276 8.867963 7.527731 5.133099 48 H 6.710678 8.105676 9.918608 8.071404 5.681063 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480487 6.127447 4.755514 4.377115 47 H 4.896288 6.911276 6.020662 4.916138 4.848291 48 H 3.518214 5.184321 4.622891 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994002400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000017 0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3139 786. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2257 855. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000003067 -0.000001273 2 9 -0.000001028 -0.000001312 -0.000000226 3 9 0.000001067 0.000003010 0.000000962 4 8 0.000000464 0.000000858 0.000000306 5 7 -0.000002116 0.000000649 0.000000974 6 7 -0.000002150 0.000001527 0.000001249 7 7 -0.000002880 0.000002182 0.000001868 8 7 0.000000658 -0.000000919 -0.000000637 9 7 0.000001261 0.000001227 0.000000127 10 6 -0.000002647 0.000002322 0.000001629 11 6 -0.000002580 0.000001271 0.000001297 12 6 -0.000001374 -0.000000265 0.000000274 13 6 -0.000000117 -0.000000026 0.000000049 14 6 0.000000576 -0.000001094 -0.000000626 15 6 0.000001892 -0.000000869 -0.000000902 16 6 0.000000414 -0.000001558 -0.000000775 17 6 0.000000065 -0.000002686 -0.000001147 18 6 0.000000427 -0.000001555 -0.000000850 19 6 0.000001153 0.000000735 0.000000006 20 6 0.000000607 -0.000000979 -0.000000530 21 6 0.000000141 -0.000001497 -0.000000646 22 6 0.000000315 -0.000000938 -0.000000503 23 6 0.000000976 0.000000146 -0.000000169 24 6 0.000001390 0.000000726 -0.000000140 25 6 0.000001269 0.000000130 -0.000000345 26 6 -0.000000025 0.000000439 0.000000162 27 6 0.000000534 0.000001533 0.000000496 28 6 0.000000588 0.000001937 0.000000593 29 6 0.000000099 0.000001259 0.000000511 30 6 -0.000000407 0.000000136 0.000000167 31 6 -0.000000417 -0.000000282 -0.000000021 32 1 -0.000002901 0.000002996 0.000002091 33 1 -0.000002660 0.000000877 0.000001086 34 1 0.000000504 0.000000585 0.000000064 35 1 0.000000140 -0.000001792 -0.000000793 36 1 0.000000031 -0.000003410 -0.000001434 37 1 -0.000000310 -0.000002375 -0.000000914 38 1 -0.000000004 -0.000001382 -0.000000570 39 1 0.000001875 0.000001589 0.000000124 40 1 0.000001549 0.000000583 -0.000000210 41 1 0.000000898 0.000002100 0.000000626 42 1 0.000000168 0.000001586 0.000000626 43 1 -0.000000805 -0.000000431 0.000000058 44 1 -0.000001908 -0.000000920 0.000000158 45 1 -0.000001535 -0.000000600 0.000000196 46 1 0.000002334 -0.000000191 -0.000000757 47 1 0.000002363 -0.000001648 -0.000001381 48 1 0.000002021 -0.000000608 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000022 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -5.78D-11 DEPred=-3.67D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.93813367D-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= 1.98114440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 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2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000008 0.000004 NO Predicted change in Energy=-1.558616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.946474 6.664012 2 9 0 -2.012779 10.802647 2.890070 3 9 0 2.348972 9.531837 -0.058563 4 8 0 1.107073 8.410631 4.440552 5 7 0 1.134673 11.169466 5.058022 6 7 0 2.181914 10.899845 5.862993 7 7 0 2.704212 12.552598 4.414234 8 7 0 -0.482832 7.355929 6.490469 9 7 0 3.712419 4.226392 12.040533 10 6 0 3.095891 11.753401 5.441931 11 6 0 1.464766 12.150866 4.199216 12 6 0 -0.086655 10.392501 5.137517 13 6 0 -0.045100 9.172602 4.181971 14 6 0 -1.330106 8.307386 4.365560 15 6 0 -1.303057 7.078789 3.446439 16 6 0 -1.462959 7.860290 5.798198 17 6 0 -2.194793 7.255411 8.035222 18 6 0 -0.875938 7.013131 7.769418 19 6 0 2.938029 4.699544 11.321380 20 6 0 0.107560 6.424898 8.696865 21 6 0 -0.142921 6.372961 10.074330 22 6 0 0.779641 5.805070 10.938669 23 6 0 1.975819 5.286807 10.428243 24 6 0 2.242459 5.340902 9.055920 25 6 0 1.310288 5.907878 8.199588 26 6 0 0.060300 9.664762 2.743496 27 6 0 1.174481 9.354229 1.964873 28 6 0 1.264595 9.844095 0.671032 29 6 0 0.284932 10.642505 0.103248 30 6 0 -0.831516 10.958385 0.871059 31 6 0 -0.921439 10.467674 2.162817 32 1 0 4.075763 11.805686 5.894779 33 1 0 0.778513 12.534892 3.456748 34 1 0 0.975844 7.977029 5.303244 35 1 0 -2.195573 8.927434 4.118258 36 1 0 -2.751350 7.050642 8.937679 37 1 0 -1.056999 6.793779 10.479172 38 1 0 0.584506 5.767981 12.004333 39 1 0 3.171531 4.938080 8.668729 40 1 0 1.505964 5.947328 7.134322 41 1 0 1.965207 8.737784 2.372429 42 1 0 0.398068 11.004589 -0.911451 43 1 0 -1.631131 11.579067 0.484341 44 1 0 -0.934586 11.038105 4.903026 45 1 0 -0.171754 10.052252 6.171082 46 1 0 -0.414858 6.478788 3.655053 47 1 0 -2.190684 6.464227 3.610630 48 1 0 -1.282613 7.385438 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827374 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661097 4.226017 4.800151 0.000000 5 N 5.455174 3.839405 5.507794 2.827225 0.000000 6 N 5.986283 5.142292 6.079817 3.061830 1.348105 7 N 7.641775 5.256940 5.408983 4.439306 2.188829 8 N 2.555538 5.213778 7.459458 2.800420 4.383069 9 N 9.343930 12.639462 13.281372 9.058443 10.178728 10 C 7.259339 5.789166 5.979019 4.016500 2.082005 11 C 6.584714 3.952832 5.076397 3.765043 1.345234 12 C 4.072761 2.988175 5.802781 2.416311 1.449702 13 C 4.022295 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723106 3.831497 5.624927 2.927592 5.027263 16 C 1.734242 4.173365 7.185160 2.958233 4.271557 17 C 1.717015 6.252088 9.557054 5.015826 5.938762 18 C 2.539577 6.281789 8.832961 4.119063 5.354376 19 C 8.188858 11.525856 12.377444 8.029343 9.183770 20 C 3.984578 7.574919 9.556909 4.801912 6.066883 21 C 4.696789 8.644771 10.902455 6.119970 7.057057 22 C 6.071795 9.876909 11.717112 7.008686 7.967735 23 C 6.755483 10.156646 11.319568 6.809217 8.009524 24 C 6.293525 9.271214 10.032401 5.658088 7.154197 25 C 4.977552 7.949372 9.077940 4.520555 6.130627 26 C 5.240623 2.369373 3.620390 2.355542 2.962337 27 C 6.417442 3.621123 2.346331 2.650266 3.586676 28 C 7.575651 4.072363 1.343759 4.035953 4.584667 29 C 7.801420 3.615453 2.349474 4.946654 5.054655 30 C 6.868313 2.344365 3.607595 4.794837 4.630455 31 C 5.548490 1.353561 4.062746 3.678909 3.619713 32 H 8.064202 6.863287 6.602611 4.738596 3.123292 33 H 6.733502 3.333633 4.882836 4.252687 2.134318 34 H 4.167516 4.768584 5.749076 0.974407 3.205779 35 H 2.834131 2.249063 6.201937 3.358337 4.123154 36 H 2.452943 7.155180 10.634941 6.079568 6.864228 37 H 4.417863 8.635914 11.407956 6.615312 7.303351 38 H 6.771310 10.731428 12.759052 8.029163 8.816460 39 H 7.120637 9.729498 9.896708 5.847912 7.484395 40 H 4.918398 7.346384 8.080654 3.671971 5.632017 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833878 4.506055 2.588908 5.989595 6.017008 43 H 7.290974 2.556563 4.508561 5.760934 5.360597 44 H 4.095640 2.295633 6.137423 3.359446 2.079210 45 H 3.531161 3.836340 6.740428 2.706483 2.047882 46 H 4.207334 4.672719 5.545341 2.581724 5.135351 47 H 3.480932 4.401449 6.594064 3.918222 5.940726 48 H 4.619036 3.528786 4.881747 3.306440 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478163 6.439982 0.000000 9 N 9.221682 11.335900 7.628718 0.000000 10 C 1.319548 1.359518 5.765801 10.028834 0.000000 11 C 2.201706 1.320549 5.659894 11.372576 2.088753 12 C 2.435184 3.602513 3.347866 10.005273 3.474669 13 C 3.281584 4.363145 2.970029 10.017032 4.256037 14 C 4.614915 5.856614 2.477576 10.049218 5.711660 15 C 5.708347 6.852548 3.164759 10.351310 6.721960 16 C 4.746388 6.426385 1.301641 8.885747 6.005528 17 C 6.095576 8.072918 2.308068 7.753233 7.412720 18 C 5.300138 7.400029 1.381214 6.860128 6.607782 19 C 8.295145 10.461060 6.488171 1.157900 9.184211 20 C 5.688491 7.914053 2.466488 5.385958 6.922259 21 C 6.605520 8.850467 3.731732 4.830875 7.803727 22 C 7.327046 9.581303 4.877037 3.508206 8.423882 23 C 7.238106 9.459946 5.082548 2.596100 8.242251 24 C 6.410951 8.588773 4.250774 3.508679 7.410088 25 C 5.580246 7.773302 2.869358 4.832234 6.705460 26 C 3.969626 4.256904 4.434581 11.373158 4.567142 27 C 4.312677 4.309178 5.217366 11.586836 4.640882 28 C 5.377037 4.839426 6.565845 12.915726 5.455325 29 C 6.069549 5.299620 7.224101 13.979018 6.134910 30 C 5.831259 5.253282 6.684089 13.810294 6.078606 31 C 4.848595 4.749856 5.348263 12.569627 5.342718 32 H 2.099577 2.151986 6.398123 9.764630 1.080719 33 H 3.230004 2.150677 6.133197 12.301233 3.149908 34 H 3.211040 4.971260 1.980657 8.182126 4.332993 35 H 5.108512 6.102238 3.321219 10.943793 6.143109 36 H 6.971883 8.971969 3.350852 7.706127 8.278069 37 H 6.975633 9.170288 4.068837 5.637080 8.198668 38 H 8.161115 10.398739 5.836393 3.487354 9.230245 39 H 6.662893 8.734987 4.893381 3.488284 7.540992 40 H 5.157579 7.243223 2.520717 5.648094 6.253203 41 H 4.111630 4.389522 4.986048 10.810996 4.449072 42 H 7.006152 6.006459 8.299224 14.989422 6.942942 43 H 6.628012 5.931865 7.431491 14.702412 6.852214 44 H 3.263928 3.971582 4.035155 10.905874 4.128780 45 H 2.520534 4.196359 2.732935 9.136624 3.755407 46 H 5.582470 6.869943 2.968767 9.613739 6.583300 47 H 6.623252 7.853283 3.464876 10.531751 7.699150 48 H 6.029786 6.830697 4.169727 11.309429 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534589 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216148 4.762591 4.810857 3.914174 4.677962 18 C 6.679937 4.355457 4.268885 3.669824 4.344524 19 C 10.412392 8.933008 8.937475 8.922832 9.255394 20 C 7.406589 5.333718 5.287480 4.936684 5.475801 21 C 8.395582 6.366473 6.524373 6.143408 6.765578 22 C 9.282174 7.446365 7.594303 7.342914 7.879943 23 C 9.283171 7.636340 7.628855 7.537185 7.918827 24 C 8.400475 6.804212 6.608345 6.600206 6.859826 25 C 7.416316 5.607100 5.351331 5.237279 5.549147 26 C 3.205052 2.506499 1.523989 2.531164 3.006680 27 C 3.591341 3.568493 2.536906 3.623828 3.675712 28 C 4.220111 4.698523 3.806954 4.769013 4.684297 29 C 4.521517 5.054151 4.348048 5.121370 5.137967 30 C 4.215631 4.367803 3.843125 4.414513 4.680406 31 C 3.560061 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181540 6.618160 7.567670 33 H 1.081516 2.857156 3.536845 4.810823 5.839700 34 H 4.344979 2.644026 1.931055 2.511133 3.073752 35 H 4.878027 2.762760 2.165340 1.093001 2.159957 36 H 8.138854 5.719252 5.868838 4.950112 5.679090 37 H 8.631079 6.513497 6.807164 6.304113 7.042806 38 H 10.121064 8.306010 8.554367 8.274368 8.861076 39 H 8.655281 7.268834 6.957650 7.080552 7.202561 40 H 6.862976 5.126718 4.639458 4.612940 4.771927 41 H 3.903424 3.820202 2.739498 3.875165 3.819334 42 H 5.345158 6.099150 5.430978 6.173195 6.107122 43 H 4.869479 5.044343 4.688180 5.085113 5.397607 44 H 2.736874 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000130 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239838 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455089 2.421107 25 C 4.155657 3.758783 2.487210 3.722256 1.400410 26 C 3.861041 6.236408 5.759130 10.320600 6.778020 27 C 4.886954 7.253012 6.586174 10.598132 7.418828 28 C 6.137007 8.538147 7.936203 11.945572 8.800206 29 C 6.574823 8.974277 8.560965 12.969355 9.574441 30 C 5.854367 8.178984 7.946971 12.751147 9.092723 31 C 4.506406 6.813605 6.585584 11.491131 7.752204 32 H 6.800950 8.037809 7.141582 9.013306 7.249221 33 H 5.688452 7.594464 7.199039 11.309668 8.077191 34 H 2.491258 4.247043 3.231131 7.128116 3.831409 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818067 2.735063 2.724641 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185286 5.879523 4.636443 2.673570 3.405780 40 H 3.776130 4.027196 2.685655 4.597741 2.150615 41 H 4.925262 7.181244 6.338298 9.865976 6.985613 42 H 7.639988 10.041027 9.639103 13.994539 10.647897 43 H 6.488040 8.719376 8.630784 13.625214 9.850587 44 H 3.343504 5.070261 4.941665 9.816810 6.063082 45 H 2.571177 3.923012 3.505254 8.052813 4.428916 46 H 2.756833 4.791367 4.174460 8.554539 5.069092 47 H 2.695186 4.494776 4.396063 9.427272 5.581511 48 H 3.437663 5.711762 5.399374 10.229846 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087108 9.049367 7.956398 6.741334 27 C 8.739954 9.658232 9.424155 8.217683 7.125128 28 C 10.121851 11.044151 10.792492 9.567722 8.495590 29 C 10.855161 11.876526 11.753643 10.587221 9.434976 30 C 10.305361 11.424065 11.462447 10.392179 9.154359 31 C 8.942304 10.082120 10.176088 9.154721 7.887646 32 H 8.048629 8.503684 8.213272 7.426119 6.909713 33 H 9.089049 10.063282 10.127685 9.232949 8.166677 34 H 5.156348 6.042675 5.873914 4.757737 3.575199 35 H 6.798051 8.069638 8.394676 7.545849 6.169768 36 H 2.924915 4.245387 5.261086 5.279708 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328017 9.131640 8.763875 7.502315 6.510996 42 H 11.934489 12.946272 12.797304 11.611529 10.479487 43 H 11.013001 12.183753 12.307876 11.286778 10.016954 44 H 7.009471 8.170203 8.489753 7.732934 6.498154 45 H 5.364080 6.455509 6.741287 6.028891 4.846351 46 H 6.425906 7.411598 7.280952 6.125805 4.894372 47 H 6.780935 7.934575 8.076256 7.110963 5.798695 48 H 7.825978 8.926864 8.916396 7.805805 6.523928 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465459 6.248042 7.018919 7.073688 33 H 3.043387 3.535406 3.903444 3.882102 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287448 8.326985 9.605657 10.008379 9.166601 37 H 8.326559 9.166717 10.530614 11.147792 10.474284 38 H 10.060954 10.677078 12.063206 12.864158 12.365080 39 H 8.193269 8.272380 9.574369 10.688329 10.633537 40 H 5.931999 6.200005 7.550972 8.542342 8.354817 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916485 4.968057 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347706 3.694708 4.801066 5.517387 5.290653 47 H 4.007777 4.731275 5.657181 5.990693 5.435995 48 H 2.667942 3.178250 3.939112 4.281681 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378860 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961656 4.921646 0.000000 35 H 2.796338 7.125308 4.721920 3.516439 0.000000 36 H 7.805347 8.858846 8.519244 5.287654 5.201736 37 H 9.092725 8.513585 9.254400 5.685311 6.805149 38 H 11.009561 9.271969 10.903665 7.066657 8.938745 39 H 9.468670 7.461665 9.518552 5.038129 8.088729 40 H 7.144347 6.516187 7.579560 2.784522 5.628415 41 H 3.371822 5.125760 4.123350 3.185477 4.516190 42 H 3.388289 7.777658 4.644107 6.937029 6.028227 43 H 2.134511 7.867200 3.944006 6.556891 4.533774 44 H 2.798984 5.164916 2.695700 3.630441 2.580867 45 H 4.098877 4.603507 3.799225 2.525208 3.094372 46 H 4.288893 7.318326 6.175746 2.625892 3.062902 47 H 4.442380 8.544992 6.759644 3.896204 2.514976 48 H 3.112244 7.776655 5.646723 3.726860 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753327 4.298055 4.959663 2.479334 0.000000 41 H 8.258018 8.867478 10.173477 7.452272 5.538337 42 H 11.070587 12.230880 13.938232 11.673666 9.567539 43 H 9.655073 11.096182 13.091523 11.582421 9.261755 44 H 5.956418 7.008758 8.972759 8.261418 6.070501 45 H 4.828875 5.473659 7.276931 6.600800 4.537948 46 H 5.804511 6.861499 8.438866 6.353969 4.009654 47 H 5.388477 6.969269 8.867959 7.527738 5.133108 48 H 6.710676 8.105675 9.918608 8.071409 5.681068 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523194 6.480484 6.127445 4.755515 4.377116 47 H 4.896288 6.911276 6.020662 4.916140 4.848290 48 H 3.518215 5.184321 4.622889 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994898461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 1516. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000110 -0.000003000 -0.000001334 2 9 -0.000000961 -0.000001360 -0.000000271 3 9 0.000001132 0.000003002 0.000000907 4 8 0.000000467 0.000000838 0.000000235 5 7 -0.000002018 0.000000945 0.000000927 6 7 -0.000002030 0.000001276 0.000001139 7 7 -0.000003082 0.000002293 0.000001893 8 7 0.000000586 -0.000000983 -0.000000466 9 7 0.000001220 0.000001235 0.000000112 10 6 -0.000002705 0.000002294 0.000001768 11 6 -0.000002590 0.000001139 0.000001168 12 6 -0.000001493 -0.000000381 0.000000301 13 6 -0.000000122 0.000000137 -0.000000002 14 6 0.000000613 -0.000001145 -0.000000628 15 6 0.000001941 -0.000000843 -0.000000888 16 6 0.000000325 -0.000001569 -0.000000809 17 6 0.000000176 -0.000002734 -0.000001206 18 6 0.000000494 -0.000001569 -0.000000776 19 6 0.000001333 0.000000647 0.000000146 20 6 0.000000633 -0.000000979 -0.000000537 21 6 0.000000189 -0.000001468 -0.000000813 22 6 0.000000334 -0.000000915 -0.000000492 23 6 0.000000828 0.000000225 -0.000000259 24 6 0.000001363 0.000000699 -0.000000197 25 6 0.000001129 0.000000148 -0.000000264 26 6 -0.000000022 0.000000427 0.000000181 27 6 0.000000580 0.000001534 0.000000447 28 6 0.000000500 0.000001922 0.000000760 29 6 0.000000141 0.000001255 0.000000437 30 6 -0.000000400 0.000000132 0.000000181 31 6 -0.000000503 -0.000000228 0.000000112 32 1 -0.000002867 0.000003013 0.000002102 33 1 -0.000002610 0.000000851 0.000001142 34 1 0.000000508 0.000000568 0.000000092 35 1 0.000000113 -0.000001759 -0.000000808 36 1 0.000000035 -0.000003408 -0.000001428 37 1 -0.000000296 -0.000002329 -0.000000899 38 1 0.000000039 -0.000001353 -0.000000553 39 1 0.000001858 0.000001542 0.000000140 40 1 0.000001535 0.000000545 -0.000000211 41 1 0.000000892 0.000002111 0.000000613 42 1 0.000000159 0.000001589 0.000000626 43 1 -0.000000808 -0.000000433 0.000000050 44 1 -0.000001901 -0.000000901 0.000000130 45 1 -0.000001503 -0.000000567 0.000000216 46 1 0.000002319 -0.000000185 -0.000000762 47 1 0.000002338 -0.000001656 -0.000001378 48 1 0.000002022 -0.000000607 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000057 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 3.55D-11 DEPred=-1.56D-12 R=-2.28D+01 Trust test=-2.28D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.43041165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90429 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12098 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 0.00000 0.00000 1.23394 D6 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D7 -2.98416 -0.00000 0.00000 0.00000 0.00000 -2.98416 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D9 3.08453 0.00000 0.00000 0.00001 0.00001 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D12 -3.07900 -0.00000 0.00000 -0.00001 -0.00001 -3.07901 D13 0.07114 -0.00000 0.00000 -0.00000 -0.00000 0.07113 D14 -1.57313 0.00000 0.00000 0.00001 0.00001 -1.57312 D15 2.57186 0.00000 0.00000 0.00002 0.00002 2.57188 D16 0.51913 0.00000 0.00000 0.00002 0.00002 0.51914 D17 1.49139 0.00000 0.00000 0.00002 0.00002 1.49141 D18 -0.64680 0.00000 0.00000 0.00002 0.00002 -0.64678 D19 -2.69954 0.00000 0.00000 0.00002 0.00002 -2.69952 D20 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 3.13778 -0.00000 0.00000 0.00000 0.00000 3.13778 D26 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12767 -0.00000 0.00000 -0.00001 -0.00001 -3.12768 D28 0.01256 0.00000 0.00000 0.00000 0.00000 0.01257 D29 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D30 0.94665 0.00000 0.00000 0.00001 0.00001 0.94666 D31 3.07381 0.00000 0.00000 0.00001 0.00001 3.07382 D32 -1.09377 0.00000 0.00000 0.00001 0.00001 -1.09376 D33 3.06751 0.00000 0.00000 0.00001 0.00001 3.06752 D34 -1.08851 0.00000 0.00000 0.00001 0.00001 -1.08850 D35 1.02709 0.00000 0.00000 0.00001 0.00001 1.02709 D36 -1.11051 0.00000 0.00000 0.00001 0.00001 -1.11050 D37 1.01665 -0.00000 0.00000 0.00001 0.00001 1.01666 D38 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D39 -1.00917 -0.00000 0.00000 0.00001 0.00001 -1.00916 D40 1.11390 0.00000 0.00000 0.00001 0.00001 1.11391 D41 -3.10454 -0.00000 0.00000 0.00001 0.00001 -3.10453 D42 -3.12507 0.00000 0.00000 0.00001 0.00001 -3.12506 D43 -1.00199 0.00000 0.00000 0.00001 0.00001 -1.00198 D44 1.06275 -0.00000 0.00000 0.00001 0.00001 1.06276 D45 1.05377 0.00000 0.00000 0.00001 0.00001 1.05378 D46 -3.10634 0.00000 0.00000 0.00001 0.00001 -3.10633 D47 -1.04160 -0.00000 0.00000 0.00001 0.00001 -1.04159 D48 -0.02128 -0.00000 0.00000 -0.00000 -0.00000 -0.02128 D49 -3.13104 -0.00000 0.00000 0.00000 0.00000 -3.13104 D50 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 D51 -1.06202 0.00000 0.00000 0.00000 0.00000 -1.06202 D52 -2.12329 -0.00000 0.00000 0.00000 0.00000 -2.12329 D53 1.05013 -0.00000 0.00000 0.00000 0.00000 1.05013 D54 1.01279 -0.00000 0.00000 0.00001 0.00001 1.01280 D55 3.10674 -0.00000 0.00000 0.00001 0.00001 3.10675 D56 -1.08285 -0.00000 0.00000 0.00001 0.00001 -1.08284 D57 -1.11998 0.00000 0.00000 0.00001 0.00001 -1.11997 D58 0.97397 0.00000 0.00000 0.00001 0.00001 0.97398 D59 3.06756 0.00000 0.00000 0.00001 0.00001 3.06757 D60 3.09453 -0.00000 0.00000 0.00001 0.00001 3.09454 D61 -1.09471 -0.00000 0.00000 0.00001 0.00001 -1.09470 D62 0.99889 -0.00000 0.00000 0.00001 0.00001 0.99890 D63 2.35128 -0.00000 0.00000 -0.00003 -0.00003 2.35125 D64 -0.81262 -0.00000 0.00000 -0.00002 -0.00002 -0.81264 D65 -1.79281 -0.00000 0.00000 -0.00003 -0.00003 -1.79284 D66 1.32648 -0.00000 0.00000 -0.00002 -0.00002 1.32646 D67 0.28826 -0.00000 0.00000 -0.00003 -0.00003 0.28824 D68 -2.87563 0.00000 0.00000 -0.00002 -0.00002 -2.87565 D69 -0.01257 0.00000 0.00000 -0.00000 -0.00000 -0.01257 D70 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D71 3.10487 0.00000 0.00000 -0.00000 -0.00000 3.10487 D72 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D73 2.86112 -0.00000 0.00000 -0.00005 -0.00005 2.86106 D74 -0.28168 -0.00000 0.00000 -0.00005 -0.00005 -0.28174 D75 -0.29519 -0.00000 0.00000 -0.00005 -0.00005 -0.29524 D76 2.84519 -0.00000 0.00000 -0.00005 -0.00005 2.84514 D77 3.12897 0.00000 0.00000 -0.00000 -0.00000 3.12897 D78 -0.03106 -0.00000 0.00000 -0.00000 -0.00000 -0.03106 D79 -0.01142 0.00000 0.00000 -0.00000 -0.00000 -0.01143 D80 3.11174 -0.00000 0.00000 -0.00000 -0.00000 3.11174 D81 -3.13240 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D83 0.00801 0.00000 0.00000 0.00000 0.00000 0.00801 D84 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D85 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13879 0.00000 0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.786034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.946491 6.664011 2 9 0 -2.012780 10.802634 2.890075 3 9 0 2.348984 9.531866 -0.058559 4 8 0 1.107085 8.410632 4.440551 5 7 0 1.134658 11.169476 5.058019 6 7 0 2.181915 10.899857 5.862971 7 7 0 2.704165 12.552646 4.414236 8 7 0 -0.482827 7.355912 6.490464 9 7 0 3.712397 4.226360 12.040539 10 6 0 3.095871 11.753438 5.441913 11 6 0 1.464724 12.150895 4.199225 12 6 0 -0.086659 10.392493 5.137519 13 6 0 -0.045093 9.172598 4.181970 14 6 0 -1.330092 8.307371 4.365554 15 6 0 -1.303027 7.078772 3.446437 16 6 0 -1.462950 7.860280 5.798192 17 6 0 -2.194784 7.255428 8.035224 18 6 0 -0.875933 7.013131 7.769417 19 6 0 2.938013 4.699517 11.321384 20 6 0 0.107560 6.424891 8.696866 21 6 0 -0.142889 6.373026 10.074338 22 6 0 0.779667 5.805128 10.938679 23 6 0 1.975807 5.286787 10.428246 24 6 0 2.242416 5.340810 9.055914 25 6 0 1.310251 5.907794 8.199581 26 6 0 0.060307 9.664763 2.743497 27 6 0 1.174491 9.354241 1.964875 28 6 0 1.264603 9.844113 0.671036 29 6 0 0.284935 10.642518 0.103253 30 6 0 -0.831515 10.958388 0.871065 31 6 0 -0.921437 10.467671 2.162820 32 1 0 4.075748 11.805732 5.894750 33 1 0 0.778455 12.534922 3.456772 34 1 0 0.975856 7.977025 5.303240 35 1 0 -2.195563 8.927412 4.118244 36 1 0 -2.751339 7.050670 8.937685 37 1 0 -1.056937 6.793908 10.479184 38 1 0 0.584559 5.768096 12.004350 39 1 0 3.171460 4.937927 8.668717 40 1 0 1.505901 5.947189 7.134308 41 1 0 1.965222 8.737800 2.372429 42 1 0 0.398070 11.004606 -0.911444 43 1 0 -1.631135 11.579066 0.484349 44 1 0 -0.934599 11.038087 4.903032 45 1 0 -0.171748 10.052242 6.171084 46 1 0 -0.414829 6.478774 3.655065 47 1 0 -2.190654 6.464208 3.610618 48 1 0 -1.282568 7.385418 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827349 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661094 4.226015 4.800153 0.000000 5 N 5.455149 3.839390 5.507788 2.827233 0.000000 6 N 5.986272 5.142278 6.079789 3.061826 1.348105 7 N 7.641748 5.256917 5.408989 4.439329 2.188828 8 N 2.555538 5.213775 7.459466 2.800428 4.383084 9 N 9.343929 12.639463 13.281396 9.058455 10.178762 10 C 7.259324 5.789147 5.978998 4.016509 2.082005 11 C 6.584680 3.952810 5.076411 3.765064 1.345234 12 C 4.072732 2.988171 5.802781 2.416311 1.449703 13 C 4.022284 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440517 3.840071 15 C 3.723122 3.831506 5.624931 2.927585 5.027262 16 C 1.734242 4.173357 7.185163 2.958235 4.271557 17 C 1.717015 6.252068 9.557056 5.015826 5.938746 18 C 2.539576 6.281778 8.832968 4.119067 5.354377 19 C 8.188857 11.525856 12.377466 8.029354 9.183801 20 C 3.984578 7.574912 9.556921 4.801919 6.066895 21 C 4.696791 8.644742 10.902445 6.119953 7.057019 22 C 6.071796 9.876885 11.717107 7.008675 7.967711 23 C 6.755481 10.156644 11.319587 6.809227 8.009551 24 C 6.293522 9.271234 10.032443 5.658123 7.154274 25 C 4.977548 7.949393 9.077981 4.520595 6.130705 26 C 5.240612 2.369372 3.620390 2.355542 2.962331 27 C 6.417437 3.621123 2.346331 2.650267 3.586671 28 C 7.575644 4.072362 1.343759 4.035954 4.584658 29 C 7.801409 3.615454 2.349474 4.946655 5.054643 30 C 6.868297 2.344365 3.607594 4.794837 4.630441 31 C 5.548473 1.353561 4.062747 3.678909 3.619701 32 H 8.064193 6.863268 6.602580 4.738603 3.123291 33 H 6.733460 3.333610 4.882874 4.252715 2.134318 34 H 4.167515 4.768582 5.749078 0.974407 3.205791 35 H 2.834129 2.249059 6.201931 3.358337 4.123154 36 H 2.452945 7.155158 10.634943 6.079567 6.864207 37 H 4.417866 8.635862 11.407925 6.615276 7.303268 38 H 6.771313 10.731391 12.759034 8.029140 8.816407 39 H 7.120633 9.729534 9.896772 5.847967 7.484511 40 H 4.918390 7.346426 8.080720 3.672047 5.632146 41 H 6.582737 4.511761 2.586023 2.262867 3.716891 42 H 8.833867 4.506055 2.588907 5.989596 6.016996 43 H 7.290955 2.556564 4.508560 5.760934 5.360582 44 H 4.095598 2.295628 6.137426 3.359446 2.079209 45 H 3.531138 3.836340 6.740425 2.706481 2.047883 46 H 4.207344 4.672732 5.545362 2.581722 5.135355 47 H 3.480960 4.401451 6.594065 3.918219 5.940726 48 H 4.619053 3.528803 4.881741 3.306423 5.218847 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478185 6.440007 0.000000 9 N 9.221730 11.335964 7.628718 0.000000 10 C 1.319548 1.359518 5.765828 10.028901 0.000000 11 C 2.201706 1.320549 5.659911 11.372621 2.088753 12 C 2.435185 3.602513 3.347869 10.005284 3.474669 13 C 3.281577 4.363152 2.970034 10.017041 4.256036 14 C 4.614915 5.856617 2.477575 10.049217 5.711662 15 C 5.708340 6.852556 3.164749 10.351296 6.721959 16 C 4.746395 6.426390 1.301641 8.885747 6.005536 17 C 6.095575 8.072904 2.308068 7.753231 7.412717 18 C 5.300152 7.400039 1.381214 6.860128 6.607799 19 C 8.295190 10.461119 6.488171 1.157900 9.184274 20 C 5.688517 7.914080 2.466488 5.385958 6.922292 21 C 6.605492 8.850434 3.731726 4.830876 7.803701 22 C 7.327031 9.581287 4.877032 3.508206 8.423872 23 C 7.238147 9.459997 5.082547 2.596101 8.242307 24 C 6.411049 8.588886 4.250779 3.508680 7.410207 25 C 5.580344 7.773409 2.869365 4.832234 6.705574 26 C 3.969609 4.256903 4.434585 11.373169 4.567129 27 C 4.312654 4.309185 5.217373 11.586852 4.640867 28 C 5.377010 4.839425 6.565851 12.915744 5.455303 29 C 6.069522 5.299607 7.224105 13.979033 6.134884 30 C 5.831236 5.253262 6.684090 13.810304 6.078579 31 C 4.848576 4.749840 5.348264 12.569635 5.342697 32 H 2.099577 2.151985 6.398154 9.764714 1.080719 33 H 3.230004 2.150677 6.133209 12.301271 3.149908 34 H 3.211048 4.971287 1.980665 8.182136 4.333012 35 H 5.108515 6.102235 3.321220 10.943795 6.143110 36 H 6.971879 8.971948 3.350852 7.706122 8.278062 37 H 6.975558 9.170200 4.068825 5.637081 8.198589 38 H 8.161070 10.398687 5.836387 3.487354 9.230199 39 H 6.663035 8.735155 4.893388 3.488284 7.541165 40 H 5.157733 7.243389 2.520729 5.648096 6.253377 41 H 4.111609 4.389540 4.986057 10.811017 4.449064 42 H 7.006124 6.006444 8.299228 14.989439 6.942913 43 H 6.627990 5.931838 7.431491 14.702420 6.852185 44 H 3.263931 3.971576 4.035152 10.905880 4.128778 45 H 2.520539 4.196358 2.732941 9.136629 3.755409 46 H 5.582464 6.869963 2.968751 9.613717 6.583306 47 H 6.623250 7.853289 3.464870 10.531741 7.699152 48 H 6.029768 6.830697 4.169717 11.309410 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550143 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826969 3.914084 2.550983 1.534589 0.000000 16 C 5.434827 2.956817 2.518863 1.506650 2.483361 17 C 7.216126 4.762568 4.810850 3.914174 4.677970 18 C 6.679937 4.355448 4.268883 3.669823 4.344522 19 C 10.412433 8.933017 8.937483 8.922831 9.255380 20 C 7.406604 5.333716 5.287483 4.936683 5.475794 21 C 8.395543 6.366432 6.524352 6.143400 6.765580 22 C 9.282150 7.446334 7.594287 7.342907 7.879941 23 C 9.283205 7.636347 7.628862 7.537184 7.918814 24 C 8.400565 6.804256 6.608375 6.600211 6.859804 25 C 7.416402 5.607147 5.351364 5.237285 5.549125 26 C 3.205056 2.506498 1.523988 2.531164 3.006684 27 C 3.591355 3.568493 2.536906 3.623829 3.675715 28 C 4.220119 4.698521 3.806953 4.769012 4.684302 29 C 4.521514 5.054150 4.348047 5.121370 5.137975 30 C 4.215618 4.367801 3.843124 4.414512 4.680415 31 C 3.560049 3.090524 2.553852 3.112223 3.643888 32 H 3.132314 4.460524 5.181538 6.618163 7.567668 33 H 1.081516 2.857155 3.536858 4.810825 5.839712 34 H 4.345001 2.644028 1.931056 2.511131 3.073740 35 H 4.878022 2.762763 2.165340 1.093001 2.159957 36 H 8.138825 5.719227 5.868830 4.950113 5.679102 37 H 8.630989 6.513420 6.807121 6.304099 7.042815 38 H 10.121008 8.305958 8.554339 8.274359 8.861079 39 H 8.655416 7.268905 6.957697 7.080561 7.202531 40 H 6.863117 5.126805 4.639520 4.612951 4.771891 41 H 3.903447 3.820202 2.739499 3.875166 3.819334 42 H 5.345154 6.099148 5.430978 6.173194 6.107130 43 H 4.869459 5.044339 4.688179 5.085112 5.397617 44 H 2.736866 1.091228 2.188881 2.811069 4.234806 45 H 3.312192 1.091452 2.178621 2.765190 4.188677 46 H 6.000148 4.197923 2.769661 2.164779 1.091978 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787991 4.239835 2.811931 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315483 5.195761 4.264042 1.438201 2.789858 24 C 5.539875 4.939262 3.765080 2.455090 2.421107 25 C 4.155660 3.758776 2.487209 3.722257 1.400409 26 C 3.861040 6.236401 5.759129 10.320610 6.778023 27 C 4.886956 7.253011 6.586178 10.598147 7.418836 28 C 6.137008 8.538144 7.936206 11.945588 8.800214 29 C 6.574821 8.974271 8.560965 12.969369 9.574446 30 C 5.854363 8.178972 7.946967 12.751156 9.092723 31 C 4.506401 6.813593 6.585578 11.491138 7.752203 32 H 6.800962 8.037814 7.141606 9.013384 7.249263 33 H 5.688446 7.594434 7.199033 11.309703 8.077199 34 H 2.491261 4.247045 3.231136 7.128126 3.831416 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488815 1.079868 2.209843 6.601414 2.936477 37 H 4.818058 2.735075 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405637 39 H 6.185290 5.879515 4.636442 2.673570 3.405780 40 H 3.776135 4.027183 2.685652 4.597742 2.150615 41 H 4.925267 7.181248 6.338306 9.865995 6.985625 42 H 7.639987 10.041021 9.639103 13.994554 10.647901 43 H 6.488034 8.719361 8.630777 13.625221 9.850584 44 H 3.343490 5.070227 4.941647 9.816814 6.063072 45 H 2.571176 3.922991 3.505244 8.052817 4.428912 46 H 2.756829 4.791369 4.174451 8.554517 5.069077 47 H 2.695191 4.494796 4.396068 9.427262 5.581510 48 H 3.437663 5.711771 5.399371 10.229829 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038535 9.087093 9.049374 7.956429 6.741366 27 C 8.739939 9.658222 9.424168 8.217720 7.125166 28 C 10.121836 11.044141 10.792506 9.567760 8.495627 29 C 10.855143 11.876513 11.753654 10.587255 9.435009 30 C 10.305338 11.424047 11.462453 10.392208 9.154387 31 C 8.942280 10.082101 10.176092 9.154748 7.887673 32 H 8.048612 8.503683 8.213342 7.426256 6.909840 33 H 9.089005 10.063253 10.127712 9.233028 8.166753 34 H 5.156334 6.042665 5.873923 4.757769 3.575238 35 H 6.798045 8.069634 8.394677 7.545857 6.169776 36 H 2.924926 4.245392 5.261080 5.279696 4.283395 37 H 1.084677 2.135869 3.386967 3.875942 3.403728 38 H 2.149434 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328007 9.131635 8.763892 7.502356 6.511039 42 H 11.934470 12.946259 12.797316 11.611564 10.479521 43 H 11.012975 12.183733 12.307880 11.286805 10.016980 44 H 7.009423 8.170166 8.489753 7.732969 6.498191 45 H 5.364033 6.455473 6.741289 6.028932 4.846397 46 H 6.425901 7.411589 7.280931 6.125772 4.894338 47 H 6.780954 7.934588 8.076248 7.110934 5.798665 48 H 7.825975 8.926858 8.916381 7.805781 6.523905 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535152 5.465438 6.248013 7.018886 7.073658 33 H 3.043404 3.535440 3.903474 3.882118 3.429774 34 H 3.199839 3.616748 5.002670 5.884053 5.639086 35 H 2.742729 4.021995 4.969540 5.021415 4.065668 36 H 7.287440 8.326984 9.605654 10.008372 9.166588 37 H 8.326518 9.166681 10.530578 11.147751 10.474238 38 H 10.060927 10.677056 12.063183 12.864131 12.365049 39 H 8.193319 8.272437 9.574428 10.688384 10.633586 40 H 5.932058 6.200070 7.551035 8.542400 8.354869 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745805 3.989532 4.916487 4.968059 4.034072 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347720 3.694725 4.801086 5.517408 5.290673 47 H 4.007777 4.731275 5.657182 5.990694 5.435997 48 H 2.667941 3.178243 3.939110 4.281687 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378837 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961675 4.921670 0.000000 35 H 2.796333 7.125310 4.721912 3.516440 0.000000 36 H 7.805333 8.858847 8.519205 5.287655 5.201736 37 H 9.092679 8.513512 9.254306 5.685280 6.805136 38 H 11.009529 9.271929 10.903606 7.066637 8.938737 39 H 9.468716 7.461862 9.518675 5.038177 8.088741 40 H 7.144398 6.516374 7.579687 2.784599 5.628428 41 H 3.371823 5.125746 4.123390 3.185479 4.516187 42 H 3.388289 7.777621 4.644122 6.937030 6.028219 43 H 2.134511 7.867168 3.943994 6.556890 4.533767 44 H 2.798983 5.164916 2.695688 3.630441 2.580867 45 H 4.098877 4.603511 3.799220 2.525208 3.094385 46 H 4.288909 7.318329 6.175772 2.625879 3.062902 47 H 4.442381 8.544995 6.759648 3.896199 2.514972 48 H 3.112256 7.776639 5.646737 3.726842 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305026 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753307 4.298054 4.959663 2.479336 0.000000 41 H 8.258022 8.867449 10.173460 7.452335 5.538409 42 H 11.070579 12.230840 13.938205 11.673722 9.567596 43 H 9.655056 11.096134 13.091490 11.582467 9.261803 44 H 5.956380 7.008673 8.972701 8.261480 6.070574 45 H 4.828850 5.473575 7.276874 6.600866 4.538035 46 H 5.804516 6.861502 8.438862 6.353927 4.009603 47 H 5.388501 6.969306 8.867983 7.527693 5.133052 48 H 6.710688 8.105679 9.918606 8.071378 5.681035 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965338 4.505839 0.000000 45 H 4.552382 7.168954 6.066297 1.778142 0.000000 46 H 3.523208 6.480507 6.127464 4.755514 4.377112 47 H 4.896288 6.911277 6.020664 4.916135 4.848294 48 H 3.518202 5.184327 4.622906 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992532029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000026 0.000014 -0.000019 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2851 877. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000100 -0.000003089 -0.000001149 2 9 -0.000001157 -0.000001251 -0.000000304 3 9 0.000000875 0.000003039 0.000001121 4 8 0.000000372 0.000001135 0.000000230 5 7 -0.000002205 0.000000228 0.000000894 6 7 -0.000002243 0.000001666 0.000001287 7 7 -0.000002863 0.000001882 0.000001473 8 7 0.000000766 -0.000000921 -0.000000792 9 7 0.000001425 0.000001148 0.000000244 10 6 -0.000002590 0.000002504 0.000001842 11 6 -0.000002512 0.000001729 0.000001467 12 6 -0.000001219 0.000000223 0.000000326 13 6 0.000000092 -0.000000582 0.000000172 14 6 0.000000369 -0.000001038 -0.000000652 15 6 0.000001739 -0.000001035 -0.000001073 16 6 0.000000563 -0.000001501 -0.000000732 17 6 0.000000207 -0.000002659 -0.000001166 18 6 0.000000361 -0.000001532 -0.000000778 19 6 0.000000796 0.000000904 -0.000000248 20 6 0.000000508 -0.000000931 -0.000000720 21 6 0.000000177 -0.000001556 -0.000000419 22 6 0.000000062 -0.000000848 -0.000000412 23 6 0.000001234 0.000000039 -0.000000185 24 6 0.000001437 0.000000756 -0.000000227 25 6 0.000001409 0.000000108 -0.000000324 26 6 0.000000137 0.000000457 0.000000167 27 6 0.000000331 0.000001567 0.000000660 28 6 0.000000967 0.000001896 0.000000185 29 6 -0.000000042 0.000001245 0.000000734 30 6 -0.000000517 0.000000173 0.000000166 31 6 -0.000000312 -0.000000288 -0.000000264 32 1 -0.000002885 0.000002943 0.000002113 33 1 -0.000002676 0.000000837 0.000001155 34 1 0.000000532 0.000000560 0.000000115 35 1 0.000000200 -0.000001871 -0.000000703 36 1 -0.000000080 -0.000003392 -0.000001439 37 1 -0.000000307 -0.000002433 -0.000000877 38 1 -0.000000047 -0.000001375 -0.000000585 39 1 0.000001886 0.000001598 0.000000090 40 1 0.000001616 0.000000559 -0.000000196 41 1 0.000000921 0.000002057 0.000000665 42 1 0.000000197 0.000001596 0.000000584 43 1 -0.000000789 -0.000000427 0.000000056 44 1 -0.000001843 -0.000001021 0.000000320 45 1 -0.000001592 -0.000000689 0.000000123 46 1 0.000002363 -0.000000192 -0.000000728 47 1 0.000002442 -0.000001616 -0.000001378 48 1 0.000001997 -0.000000599 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000092 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= 3.00D-11 DEPred=-3.79D-11 R=-7.93D-01 Trust test=-7.93D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.27756818D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114447D-03 Quartic linear search produced a step of -0.73264. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71781 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 -0.00000 0.00000 -0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90429 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 -0.00000 0.00000 2.09389 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A60 2.08671 -0.00000 0.00000 -0.00000 0.00000 2.08672 A61 2.09357 0.00000 0.00000 -0.00000 0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 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0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.571644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.946484 6.664014 2 9 0 -2.012781 10.802641 2.890069 3 9 0 2.348977 9.531845 -0.058560 4 8 0 1.107076 8.410632 4.440553 5 7 0 1.134667 11.169468 5.058024 6 7 0 2.181909 10.899848 5.862994 7 7 0 2.704201 12.552608 4.414240 8 7 0 -0.482832 7.355922 6.490466 9 7 0 3.712415 4.226383 12.040531 10 6 0 3.095883 11.753410 5.441936 11 6 0 1.464756 12.150871 4.199220 12 6 0 -0.086659 10.392499 5.137517 13 6 0 -0.045099 9.172601 4.181971 14 6 0 -1.330103 8.307381 4.365557 15 6 0 -1.303050 7.078784 3.446437 16 6 0 -1.462957 7.860286 5.798195 17 6 0 -2.194788 7.255423 8.035225 18 6 0 -0.875936 7.013133 7.769417 19 6 0 2.938027 4.699537 11.321378 20 6 0 0.107561 6.424897 8.696864 21 6 0 -0.142910 6.372980 10.074331 22 6 0 0.779650 5.805087 10.938670 23 6 0 1.975817 5.286802 10.428242 24 6 0 2.242448 5.340877 9.055916 25 6 0 1.310278 5.907856 8.199584 26 6 0 0.060302 9.664761 2.743496 27 6 0 1.174484 9.354232 1.964874 28 6 0 1.264599 9.844099 0.671034 29 6 0 0.284934 10.642507 0.103249 30 6 0 -0.831515 10.958384 0.871059 31 6 0 -0.921439 10.467672 2.162816 32 1 0 4.075754 11.805697 5.894784 33 1 0 0.778502 12.534896 3.456754 34 1 0 0.975845 7.977027 5.303243 35 1 0 -2.195571 8.927428 4.118254 36 1 0 -2.751343 7.050661 8.937684 37 1 0 -1.056980 6.793815 10.479175 38 1 0 0.584524 5.768014 12.004336 39 1 0 3.171512 4.938037 8.668722 40 1 0 1.505946 5.947290 7.134316 41 1 0 1.965212 8.737789 2.372430 42 1 0 0.398071 11.004592 -0.911450 43 1 0 -1.631132 11.579064 0.484341 44 1 0 -0.934592 11.038100 4.903025 45 1 0 -0.171758 10.052249 6.171081 46 1 0 -0.414849 6.478788 3.655050 47 1 0 -2.190674 6.464218 3.610629 48 1 0 -1.282608 7.385433 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827366 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455161 3.839403 5.507794 2.827226 0.000000 6 N 5.986271 5.142291 6.079815 3.061830 1.348105 7 N 7.641761 5.256938 5.408987 4.439309 2.188829 8 N 2.555538 5.213778 7.459458 2.800421 4.383073 9 N 9.343930 12.639462 13.281374 9.058444 10.178734 10 C 7.259326 5.789165 5.979019 4.016501 2.082005 11 C 6.584700 3.952830 5.076401 3.765045 1.345234 12 C 4.072748 2.988174 5.802781 2.416311 1.449702 13 C 4.022290 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440518 3.840071 15 C 3.723114 3.831498 5.624928 2.927592 5.027263 16 C 1.734242 4.173363 7.185161 2.958233 4.271556 17 C 1.717015 6.252081 9.557053 5.015823 5.938750 18 C 2.539577 6.281785 8.832961 4.119062 5.354372 19 C 8.188857 11.525856 12.377446 8.029344 9.183775 20 C 3.984578 7.574917 9.556910 4.801912 6.066882 21 C 4.696789 8.644764 10.902450 6.119963 7.057042 22 C 6.071795 9.876903 11.717107 7.008681 7.967724 23 C 6.755483 10.156645 11.319569 6.809217 8.009527 24 C 6.293524 9.271219 10.032409 5.658095 7.154215 25 C 4.977552 7.949377 9.077948 4.520564 6.130645 26 C 5.240619 2.369373 3.620390 2.355542 2.962337 27 C 6.417440 3.621123 2.346331 2.650266 3.586676 28 C 7.575649 4.072363 1.343759 4.035953 4.584667 29 C 7.801417 3.615453 2.349474 4.946654 5.054654 30 C 6.868308 2.344365 3.607595 4.794837 4.630454 31 C 5.548484 1.353561 4.062746 3.678909 3.619712 32 H 8.064190 6.863286 6.602611 4.738597 3.123292 33 H 6.733488 3.333631 4.882842 4.252691 2.134318 34 H 4.167514 4.768584 5.749077 0.974407 3.205782 35 H 2.834130 2.249061 6.201936 3.358337 4.123153 36 H 2.452944 7.155172 10.634941 6.079565 6.864212 37 H 4.417863 8.635900 11.407945 6.615300 7.303323 38 H 6.771310 10.731418 12.759044 8.029154 8.816440 39 H 7.120637 9.729507 9.896721 5.847925 7.484425 40 H 4.918397 7.346395 8.080669 3.671990 5.632049 41 H 6.582737 4.511761 2.586023 2.262865 3.716892 42 H 8.833875 4.506055 2.588907 5.989595 6.017007 43 H 7.290968 2.556563 4.508561 5.760934 5.360596 44 H 4.095625 2.295632 6.137423 3.359446 2.079210 45 H 3.531146 3.836339 6.740428 2.706483 2.047882 46 H 4.207344 4.672718 5.545340 2.581723 5.135350 47 H 3.480943 4.401451 6.594067 3.918221 5.940726 48 H 4.619041 3.528786 4.881751 3.306442 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478167 6.439987 0.000000 9 N 9.221690 11.335909 7.628718 0.000000 10 C 1.319547 1.359518 5.765806 10.028844 0.000000 11 C 2.201706 1.320549 5.659898 11.372583 2.088753 12 C 2.435184 3.602513 3.347868 10.005276 3.474669 13 C 3.281583 4.363147 2.970030 10.017033 4.256038 14 C 4.614914 5.856614 2.477575 10.049217 5.711660 15 C 5.708347 6.852551 3.164755 10.351307 6.721961 16 C 4.746387 6.426385 1.301641 8.885747 6.005527 17 C 6.095564 8.072905 2.308068 7.753232 7.412708 18 C 5.300134 7.400025 1.381214 6.860128 6.607779 19 C 8.295151 10.461068 6.488171 1.157900 9.184219 20 C 5.688491 7.914053 2.466488 5.385958 6.922259 21 C 6.605504 8.850450 3.731730 4.830875 7.803710 22 C 7.327034 9.581290 4.877036 3.508207 8.423870 23 C 7.238111 9.459952 5.082548 2.596101 8.242258 24 C 6.410973 8.588796 4.250775 3.508679 7.410113 25 C 5.580267 7.773325 2.869360 4.832234 6.705484 26 C 3.969625 4.256906 4.434582 11.373159 4.567142 27 C 4.312676 4.309181 5.217367 11.586837 4.640882 28 C 5.377036 4.839428 6.565845 12.915727 5.455325 29 C 6.069547 5.299621 7.224101 13.979019 6.134909 30 C 5.831257 5.253282 6.684089 13.810295 6.078605 31 C 4.848594 4.749856 5.348263 12.569628 5.342717 32 H 2.099577 2.151986 6.398128 9.764642 1.080719 33 H 3.230004 2.150677 6.133200 12.301239 3.149908 34 H 3.211042 4.971265 1.980658 8.182127 4.332997 35 H 5.108512 6.102237 3.321219 10.943793 6.143109 36 H 6.971868 8.971952 3.350852 7.706126 8.278053 37 H 6.975603 9.170257 4.068834 5.637080 8.198636 38 H 8.161094 10.398716 5.836392 3.487354 9.230222 39 H 6.662929 8.735026 4.893383 3.488284 7.541033 40 H 5.157618 7.243262 2.520719 5.648094 6.253245 41 H 4.111629 4.389526 4.986049 10.810998 4.449073 42 H 7.006150 6.006460 8.299225 14.989423 6.942941 43 H 6.628010 5.931864 7.431491 14.702413 6.852212 44 H 3.263929 3.971581 4.035157 10.905877 4.128779 45 H 2.520534 4.196359 2.732938 9.136627 3.755407 46 H 5.582468 6.869944 2.968765 9.613737 6.583300 47 H 6.623250 7.853285 3.464869 10.531743 7.699150 48 H 6.029787 6.830702 4.169725 11.309427 6.893064 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956821 2.518863 1.506650 2.483361 17 C 7.216136 4.762580 4.810853 3.914174 4.677967 18 C 6.679933 4.355453 4.268883 3.669824 4.344525 19 C 10.412398 8.933010 8.937476 8.922831 9.255390 20 C 7.406589 5.333717 5.287480 4.936683 5.475800 21 C 8.395567 6.366461 6.524366 6.143406 6.765580 22 C 9.282162 7.446356 7.594297 7.342912 7.879944 23 C 9.283175 7.636341 7.628855 7.537185 7.918824 24 C 8.400495 6.804224 6.608352 6.600207 6.859820 25 C 7.416334 5.607112 5.351339 5.237280 5.549142 26 C 3.205054 2.506499 1.523988 2.531164 3.006681 27 C 3.591345 3.568493 2.536906 3.623829 3.675713 28 C 4.220114 4.698523 3.806954 4.769013 4.684298 29 C 4.521518 5.054151 4.348047 5.121370 5.137968 30 C 4.215631 4.367803 3.843125 4.414513 4.680407 31 C 3.560061 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181540 6.618160 7.567671 33 H 1.081516 2.857155 3.536847 4.810824 5.839702 34 H 4.344983 2.644028 1.931056 2.511133 3.073749 35 H 4.878026 2.762759 2.165340 1.093001 2.159957 36 H 8.138838 5.719239 5.868833 4.950113 5.679097 37 H 8.631051 6.513475 6.807151 6.304110 7.042810 38 H 10.121043 8.305995 8.554358 8.274366 8.861078 39 H 8.655313 7.268854 6.957662 7.080554 7.202553 40 H 6.863010 5.126741 4.639474 4.612942 4.771918 41 H 3.903428 3.820202 2.739498 3.875165 3.819335 42 H 5.345159 6.099149 5.430978 6.173195 6.107123 43 H 4.869478 5.044342 4.688180 5.085113 5.397608 44 H 2.736873 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188675 46 H 6.000131 4.197922 2.769655 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787992 4.239839 2.811938 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236404 5.759128 10.320601 6.778019 27 C 4.886954 7.253010 6.586174 10.598133 7.418828 28 C 6.137007 8.538145 7.936202 11.945573 8.800206 29 C 6.574822 8.974275 8.560964 12.969356 9.574441 30 C 5.854366 8.178980 7.946969 12.751148 9.092722 31 C 4.506405 6.813600 6.585582 11.491132 7.752203 32 H 6.800950 8.037797 7.141579 9.013316 7.249222 33 H 5.688450 7.594451 7.199034 11.309674 8.077190 34 H 2.491258 4.247041 3.231130 7.128117 3.831408 35 H 2.120782 4.258904 4.328620 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338298 9.865977 6.985613 42 H 7.639988 10.041025 9.639102 13.994541 10.647896 43 H 6.488038 8.719371 8.630781 13.625215 9.850585 44 H 3.343501 5.070249 4.941660 9.816813 6.063080 45 H 2.571174 3.922998 3.505248 8.052816 4.428914 46 H 2.756836 4.791376 4.174463 8.554536 5.069093 47 H 2.695185 4.494783 4.396062 9.427264 5.581507 48 H 3.437663 5.711767 5.399375 10.229845 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087103 9.049367 7.956405 6.741341 27 C 8.739947 9.658227 9.424156 8.217690 7.125136 28 C 10.121845 11.044146 10.792493 9.567729 8.495597 29 C 10.855155 11.876520 11.753643 10.587227 9.434983 30 C 10.305354 11.424059 11.462447 10.392185 9.154365 31 C 8.942297 10.082114 10.176088 9.154727 7.887652 32 H 8.048612 8.503671 8.213280 7.426147 6.909739 33 H 9.089034 10.063271 10.127689 9.232966 8.166694 34 H 5.156342 6.042670 5.873914 4.757743 3.575207 35 H 6.798049 8.069637 8.394676 7.545851 6.169769 36 H 2.924917 4.245387 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328011 9.131635 8.763876 7.502322 6.511004 42 H 11.934482 12.946266 12.797305 11.611536 10.479493 43 H 11.012994 12.183747 12.307876 11.286784 10.016960 44 H 7.009459 8.170194 8.489754 7.732945 6.498165 45 H 5.364066 6.455499 6.741289 6.028904 4.846364 46 H 6.425910 7.411601 7.280950 6.125799 4.894366 47 H 6.780937 7.934574 8.076249 7.110950 5.798682 48 H 7.825979 8.926864 8.916395 7.805801 6.523924 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465459 6.248042 7.018918 7.073687 33 H 3.043390 3.535412 3.903449 3.882106 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065674 36 H 7.287444 8.326983 9.605655 10.008376 9.166596 37 H 8.326547 9.166705 10.530603 11.147780 10.474271 38 H 10.060945 10.677070 12.063197 12.864148 12.365071 39 H 8.193281 8.272392 9.574382 10.688341 10.633548 40 H 5.932013 6.200020 7.550986 8.542355 8.354830 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916485 4.968057 4.034071 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347705 3.694706 4.801064 5.517385 5.290652 47 H 4.007778 4.731276 5.657184 5.990697 5.435999 48 H 2.667944 3.178254 3.939116 4.281684 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378859 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961660 4.921650 0.000000 35 H 2.796337 7.125308 4.721919 3.516439 0.000000 36 H 7.805342 8.858830 8.519228 5.287651 5.201735 37 H 9.092712 8.513552 9.254372 5.685301 6.805146 38 H 11.009552 9.271944 10.903646 7.066649 8.938743 39 H 9.468681 7.461712 9.518581 5.038141 8.088731 40 H 7.144359 6.516232 7.579591 2.784541 5.628418 41 H 3.371822 5.125761 4.123356 3.185477 4.516190 42 H 3.388289 7.777657 4.644111 6.937029 6.028226 43 H 2.134511 7.867198 3.944007 6.556891 4.533772 44 H 2.798983 5.164916 2.695698 3.630443 2.580867 45 H 4.098877 4.603508 3.799225 2.525209 3.094372 46 H 4.288892 7.318325 6.175748 2.625889 3.062902 47 H 4.442382 8.544992 6.759646 3.896200 2.514977 48 H 3.112246 7.776658 5.646728 3.726860 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294103 4.960020 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867468 10.173469 7.452286 5.538354 42 H 11.070584 12.230868 13.938222 11.673678 9.567551 43 H 9.655068 11.096169 13.091514 11.582432 9.261766 44 H 5.956403 7.008736 8.972744 8.261436 6.070522 45 H 4.828859 5.473635 7.276915 6.600820 4.537973 46 H 5.804522 6.861505 8.438870 6.353960 4.009643 47 H 5.388486 6.969277 8.867962 7.527720 5.133088 48 H 6.710682 8.105677 9.918609 8.071403 5.681062 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523192 6.480483 6.127443 4.755513 4.377114 47 H 4.896289 6.911280 6.020666 4.916140 4.848288 48 H 3.518219 5.184323 4.622891 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996042027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= 0.000003 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000020 -0.000010 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2264 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000069 -0.000002982 -0.000001288 2 9 -0.000000959 -0.000001325 -0.000000302 3 9 0.000001126 0.000002990 0.000000911 4 8 0.000000451 0.000000880 0.000000160 5 7 -0.000002001 0.000000834 0.000000843 6 7 -0.000002085 0.000001365 0.000001198 7 7 -0.000002993 0.000002245 0.000001779 8 7 0.000000602 -0.000000848 -0.000000457 9 7 0.000001264 0.000001236 0.000000136 10 6 -0.000002701 0.000002282 0.000001748 11 6 -0.000002614 0.000001243 0.000001331 12 6 -0.000001507 -0.000000336 0.000000352 13 6 -0.000000122 0.000000067 0.000000011 14 6 0.000000556 -0.000001156 -0.000000641 15 6 0.000001940 -0.000000836 -0.000000916 16 6 0.000000482 -0.000001568 -0.000000802 17 6 0.000000147 -0.000002831 -0.000001253 18 6 0.000000475 -0.000001552 -0.000000745 19 6 0.000001169 0.000000712 0.000000025 20 6 0.000000619 -0.000000982 -0.000000599 21 6 0.000000217 -0.000001468 -0.000000737 22 6 0.000000338 -0.000000985 -0.000000505 23 6 0.000000915 0.000000195 -0.000000255 24 6 0.000001412 0.000000744 -0.000000087 25 6 0.000001137 0.000000120 -0.000000259 26 6 0.000000021 0.000000408 0.000000189 27 6 0.000000553 0.000001535 0.000000472 28 6 0.000000504 0.000001930 0.000000730 29 6 0.000000138 0.000001247 0.000000465 30 6 -0.000000415 0.000000143 0.000000186 31 6 -0.000000520 -0.000000221 0.000000074 32 1 -0.000002868 0.000003003 0.000002088 33 1 -0.000002615 0.000000841 0.000001137 34 1 0.000000486 0.000000560 0.000000130 35 1 0.000000105 -0.000001795 -0.000000801 36 1 -0.000000002 -0.000003423 -0.000001446 37 1 -0.000000320 -0.000002385 -0.000000896 38 1 0.000000006 -0.000001389 -0.000000580 39 1 0.000001862 0.000001600 0.000000137 40 1 0.000001570 0.000000585 -0.000000214 41 1 0.000000896 0.000002097 0.000000611 42 1 0.000000155 0.000001591 0.000000622 43 1 -0.000000797 -0.000000428 0.000000046 44 1 -0.000001895 -0.000000930 0.000000145 45 1 -0.000001487 -0.000000555 0.000000213 46 1 0.000002323 -0.000000201 -0.000000731 47 1 0.000002334 -0.000001652 -0.000001399 48 1 0.000002028 -0.000000603 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003423 RMS 0.000001286 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 0.000000043 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -5.00D-11 DEPred=-3.57D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.63124585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.629036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.946451 6.664002 2 9 0 -2.012774 10.802655 2.890079 3 9 0 2.348968 9.531840 -0.058566 4 8 0 1.107073 8.410621 4.440546 5 7 0 1.134680 11.169459 5.058021 6 7 0 2.181930 10.899831 5.862977 7 7 0 2.704209 12.552602 4.414232 8 7 0 -0.482831 7.355930 6.490470 9 7 0 3.712419 4.226414 12.040547 10 6 0 3.095901 11.753395 5.441917 11 6 0 1.464762 12.150869 4.199222 12 6 0 -0.086647 10.392493 5.137522 13 6 0 -0.045098 9.172598 4.181971 14 6 0 -1.330106 8.307385 4.365559 15 6 0 -1.303064 7.078792 3.446433 16 6 0 -1.462959 7.860284 5.798195 17 6 0 -2.194799 7.255388 8.035214 18 6 0 -0.875940 7.013123 7.769415 19 6 0 2.938030 4.699561 11.321390 20 6 0 0.107558 6.424896 8.696865 21 6 0 -0.142923 6.372966 10.074330 22 6 0 0.779639 5.805081 10.938673 23 6 0 1.975818 5.286818 10.428250 24 6 0 2.242459 5.340906 9.055926 25 6 0 1.310287 5.907876 8.199592 26 6 0 0.060301 9.664762 2.743497 27 6 0 1.174479 9.354228 1.964871 28 6 0 1.264593 9.844099 0.671032 29 6 0 0.284931 10.642514 0.103252 30 6 0 -0.831514 10.958395 0.871066 31 6 0 -0.921437 10.467680 2.162822 32 1 0 4.075777 11.805677 5.894755 33 1 0 0.778501 12.534901 3.456765 34 1 0 0.975846 7.977022 5.303239 35 1 0 -2.195571 8.927438 4.118261 36 1 0 -2.751359 7.050609 8.937666 37 1 0 -1.057002 6.793785 10.479170 38 1 0 0.584505 5.767998 12.004337 39 1 0 3.171531 4.938082 8.668738 40 1 0 1.505963 5.947320 7.134325 41 1 0 1.965204 8.737779 2.372423 42 1 0 0.398067 11.004601 -0.911446 43 1 0 -1.631128 11.579082 0.484352 44 1 0 -0.934580 11.038098 4.903038 45 1 0 -0.171739 10.052240 6.171085 46 1 0 -0.414867 6.478787 3.655043 47 1 0 -2.190692 6.464232 3.610623 48 1 0 -1.282620 7.385445 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827380 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661102 4.226017 4.800150 0.000000 5 N 5.455192 3.839399 5.507790 2.827229 0.000000 6 N 5.986307 5.142287 6.079801 3.061829 1.348105 7 N 7.641792 5.256928 5.408986 4.439318 2.188829 8 N 2.555538 5.213775 7.459460 2.800421 4.383065 9 N 9.343930 12.639455 13.281381 9.058445 10.178717 10 C 7.259362 5.789158 5.979008 4.016506 2.082005 11 C 6.584726 3.952821 5.076406 3.765054 1.345234 12 C 4.072775 2.988176 5.802781 2.416311 1.449703 13 C 4.022301 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978162 5.882836 2.440517 3.840071 15 C 3.723096 3.831498 5.624926 2.927591 5.027263 16 C 1.734242 4.173365 7.185161 2.958234 4.271561 17 C 1.717015 6.252091 9.557056 5.015831 5.938776 18 C 2.539577 6.281788 8.832964 4.119067 5.354380 19 C 8.188857 11.525850 12.377452 8.029345 9.183760 20 C 3.984578 7.574915 9.556913 4.801915 6.066881 21 C 4.696789 8.644764 10.902458 6.119971 7.057051 22 C 6.071794 9.876901 11.717115 7.008688 7.967728 23 C 6.755482 10.156641 11.319574 6.809219 8.009516 24 C 6.293525 9.271213 10.032410 5.658091 7.154192 25 C 4.977552 7.949372 9.077948 4.520559 6.130625 26 C 5.240627 2.369373 3.620390 2.355542 2.962334 27 C 6.417444 3.621123 2.346331 2.650265 3.586673 28 C 7.575653 4.072362 1.343759 4.035952 4.584662 29 C 7.801422 3.615453 2.349474 4.946653 5.054649 30 C 6.868316 2.344364 3.607595 4.794836 4.630448 31 C 5.548494 1.353561 4.062747 3.678909 3.619707 32 H 8.064228 6.863278 6.602594 4.738600 3.123291 33 H 6.733509 3.333621 4.882858 4.252701 2.134318 34 H 4.167522 4.768584 5.749076 0.974407 3.205779 35 H 2.834132 2.249063 6.201937 3.358337 4.123152 36 H 2.452943 7.155184 10.634944 6.079574 6.864246 37 H 4.417863 8.635903 11.407955 6.615312 7.303345 38 H 6.771310 10.731418 12.759054 8.029164 8.816450 39 H 7.120637 9.729498 9.896719 5.847916 7.484391 40 H 4.918398 7.346388 8.080664 3.671977 5.632018 41 H 6.582739 4.511761 2.586023 2.262864 3.716890 42 H 8.833880 4.506055 2.588908 5.989594 6.017002 43 H 7.290977 2.556563 4.508561 5.760934 5.360590 44 H 4.095649 2.295635 6.137427 3.359446 2.079209 45 H 3.531183 3.836344 6.740426 2.706481 2.047883 46 H 4.207325 4.672719 5.545341 2.581724 5.135353 47 H 3.480916 4.401449 6.594064 3.918221 5.940726 48 H 4.619027 3.528786 4.881747 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478163 6.439984 0.000000 9 N 9.221673 11.335897 7.628719 0.000000 10 C 1.319548 1.359518 5.765804 10.028831 0.000000 11 C 2.201706 1.320549 5.659892 11.372569 2.088753 12 C 2.435184 3.602513 3.347857 10.005258 3.474669 13 C 3.281581 4.363149 2.970027 10.017030 4.256038 14 C 4.614915 5.856615 2.477577 10.049220 5.711661 15 C 5.708346 6.852552 3.164766 10.351324 6.721961 16 C 4.746395 6.426391 1.301641 8.885747 6.005536 17 C 6.095600 8.072934 2.308068 7.753232 7.412743 18 C 5.300149 7.400037 1.381214 6.860128 6.607794 19 C 8.295138 10.461059 6.488172 1.157900 9.184210 20 C 5.688496 7.914059 2.466488 5.385959 6.922267 21 C 6.605523 8.850467 3.731730 4.830875 7.803733 22 C 7.327045 9.581302 4.877036 3.508206 8.423885 23 C 7.238102 9.459947 5.082548 2.596101 8.242253 24 C 6.410947 8.588778 4.250776 3.508680 7.410091 25 C 5.580246 7.773310 2.869361 4.832234 6.705467 26 C 3.969617 4.256903 4.434580 11.373158 4.567135 27 C 4.312665 4.309181 5.217367 11.586840 4.640874 28 C 5.377023 4.839425 6.565846 12.915731 5.455313 29 C 6.069535 5.299613 7.224101 13.979020 6.134896 30 C 5.831247 5.253271 6.684088 13.810293 6.078592 31 C 4.848586 4.749848 5.348261 12.569625 5.342708 32 H 2.099577 2.151986 6.398128 9.764631 1.080719 33 H 3.230004 2.150677 6.133194 12.301225 3.149908 34 H 3.211038 4.971269 1.980659 8.182127 4.332997 35 H 5.108512 6.102235 3.321218 10.943792 6.143108 36 H 6.971912 8.971990 3.350852 7.706125 8.278098 37 H 6.975638 9.170286 4.068834 5.637080 8.198674 38 H 8.161114 10.398735 5.836392 3.487354 9.230246 39 H 6.662886 8.734994 4.893384 3.488284 7.540994 40 H 5.157579 7.243235 2.520721 5.648094 6.253212 41 H 4.111619 4.389532 4.986050 10.811003 4.449068 42 H 7.006137 6.006451 8.299225 14.989425 6.942926 43 H 6.628001 5.931850 7.431490 14.702409 6.852199 44 H 3.263929 3.971579 4.035143 10.905854 4.128779 45 H 2.520536 4.196358 2.732924 9.136603 3.755408 46 H 5.582469 6.869951 2.968777 9.613758 6.583304 47 H 6.623252 7.853286 3.464885 10.531769 7.699153 48 H 6.029781 6.830699 4.169734 11.309443 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434831 2.956824 2.518865 1.506650 2.483361 17 C 7.216159 4.762599 4.810861 3.914174 4.677957 18 C 6.679940 4.355455 4.268885 3.669825 4.344527 19 C 10.412386 8.932993 8.937473 8.922834 9.255407 20 C 7.406589 5.333710 5.287480 4.936685 5.475808 21 C 8.395577 6.366462 6.524370 6.143407 6.765584 22 C 9.282167 7.446352 7.594299 7.342913 7.879952 23 C 9.283166 7.636327 7.628853 7.537187 7.918839 24 C 8.400476 6.804202 6.608345 6.600210 6.859839 25 C 7.416319 5.607092 5.351332 5.237282 5.549159 26 C 3.205054 2.506499 1.523989 2.531164 3.006680 27 C 3.591349 3.568493 2.536906 3.623828 3.675712 28 C 4.220116 4.698523 3.806954 4.769013 4.684297 29 C 4.521516 5.054152 4.348048 5.121370 5.137967 30 C 4.215625 4.367804 3.843125 4.414513 4.680406 31 C 3.560055 3.090528 2.553854 3.112224 3.643880 32 H 3.132314 4.460523 5.181539 6.618162 7.567672 33 H 1.081516 2.857155 3.536852 4.810823 5.839704 34 H 4.344985 2.644023 1.931055 2.511135 3.073756 35 H 4.878023 2.762759 2.165340 1.093001 2.159957 36 H 8.138869 5.719263 5.868843 4.950112 5.679084 37 H 8.631071 6.513485 6.807159 6.304110 7.042809 38 H 10.121053 8.305995 8.554362 8.274367 8.861084 39 H 8.655283 7.268825 6.957651 7.080557 7.202576 40 H 6.862984 5.126714 4.639462 4.612945 4.771940 41 H 3.903437 3.820202 2.739497 3.875165 3.819334 42 H 5.345156 6.099150 5.430978 6.173195 6.107121 43 H 4.869469 5.044343 4.688181 5.085114 5.397607 44 H 2.736870 1.091228 2.188882 2.811070 4.234806 45 H 3.312194 1.091452 2.178620 2.765187 4.188678 46 H 6.000137 4.197923 2.769656 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787990 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774189 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155659 3.758782 2.487210 3.722257 1.400410 26 C 3.861042 6.236411 5.759131 10.320600 6.778020 27 C 4.886954 7.253015 6.586176 10.598136 7.418831 28 C 6.137008 8.538149 7.936205 11.945576 8.800209 29 C 6.574823 8.974280 8.560967 12.969357 9.574442 30 C 5.854367 8.178986 7.946971 12.751146 9.092722 31 C 4.506406 6.813608 6.585584 11.491129 7.752203 32 H 6.800960 8.037837 7.141598 9.013308 7.249233 33 H 5.688451 7.594469 7.199038 11.309661 8.077188 34 H 2.491261 4.247049 3.231135 7.128117 3.831411 35 H 2.120782 4.258905 4.328620 9.803768 5.703572 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185288 5.879521 4.636443 2.673570 3.405780 40 H 3.776133 4.027193 2.685655 4.597741 2.150615 41 H 4.925263 7.181247 6.338301 9.865982 6.985617 42 H 7.639989 10.041029 9.639104 13.994542 10.647898 43 H 6.488040 8.719378 8.630783 13.625212 9.850585 44 H 3.343500 5.070263 4.941657 9.816791 6.063069 45 H 2.571180 3.923025 3.505251 8.052793 4.428904 46 H 2.756834 4.791363 4.174465 8.554556 5.069102 47 H 2.695186 4.494768 4.396066 9.427288 5.581519 48 H 3.437663 5.711759 5.399377 10.229860 6.521321 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038553 9.087106 9.049366 7.956401 6.741337 27 C 8.739954 9.658233 9.424158 8.217688 7.125133 28 C 10.121851 11.044152 10.792495 9.567728 8.495596 29 C 10.855159 11.876524 11.753644 10.587225 9.434981 30 C 10.305357 11.424061 11.462446 10.392181 9.154362 31 C 8.942299 10.082115 10.176086 9.154722 7.887648 32 H 8.048641 8.503693 8.213278 7.426125 6.909722 33 H 9.089038 10.063271 10.127679 9.232949 8.166680 34 H 5.156350 6.042676 5.873915 4.757739 3.575202 35 H 6.798047 8.069635 8.394675 7.545851 6.169770 36 H 2.924917 4.245387 5.261084 5.279705 4.283405 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328019 9.131644 8.763880 7.502322 6.511003 42 H 11.934487 12.946270 12.797306 11.611535 10.479492 43 H 11.012995 12.183747 12.307873 11.286780 10.016956 44 H 7.009453 8.170183 8.489735 7.732920 6.498143 45 H 5.364066 6.455492 6.741269 6.028875 4.846338 46 H 6.425916 7.411611 7.280968 6.125822 4.894386 47 H 6.780943 7.934586 8.076270 7.110978 5.798708 48 H 7.825983 8.926872 8.916408 7.805818 6.523939 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465448 6.248026 7.018901 7.073672 33 H 3.043396 3.535425 3.903461 3.882112 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021422 4.065675 36 H 7.287452 8.326988 9.605660 10.008382 9.166604 37 H 8.326554 9.166715 10.530612 11.147787 10.474277 38 H 10.060950 10.677078 12.063205 12.864154 12.365074 39 H 8.193274 8.272387 9.574378 10.688337 10.633542 40 H 5.932005 6.200013 7.550980 8.542351 8.354824 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968062 4.034076 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347706 3.694707 4.801066 5.517387 5.290653 47 H 4.007777 4.731275 5.657181 5.990693 5.435995 48 H 2.667941 3.178250 3.939112 4.281681 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961660 4.921654 0.000000 35 H 2.796338 7.125307 4.721914 3.516440 0.000000 36 H 7.805351 8.858881 8.519251 5.287661 5.201736 37 H 9.092718 8.513597 9.254385 5.685312 6.805143 38 H 11.009554 9.271976 10.903650 7.066657 8.938740 39 H 9.468674 7.461669 9.518556 5.038131 8.088732 40 H 7.144352 6.516197 7.579569 2.784527 5.628419 41 H 3.371822 5.125753 4.123372 3.185477 4.516190 42 H 3.388289 7.777638 4.644117 6.937029 6.028227 43 H 2.134511 7.867183 3.944000 6.556891 4.533774 44 H 2.798987 5.164916 2.695695 3.630437 2.580864 45 H 4.098879 4.603509 3.799223 2.525201 3.094376 46 H 4.288893 7.318330 6.175755 2.625897 3.062902 47 H 4.442380 8.544995 6.759645 3.896209 2.514976 48 H 3.112244 7.776653 5.646728 3.726864 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305002 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294102 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479334 0.000000 41 H 8.258022 8.867479 10.173480 7.452281 5.538346 42 H 11.070589 12.230876 13.938229 11.673674 9.567547 43 H 9.655076 11.096173 13.091515 11.582425 9.261761 44 H 5.956423 7.008739 8.972737 8.261406 6.070495 45 H 4.828892 5.473647 7.276913 6.600783 4.537938 46 H 5.804505 6.861506 8.438878 6.353987 4.009669 47 H 5.388467 6.969274 8.867970 7.527755 5.133121 48 H 6.710670 8.105677 9.918615 8.071424 5.681081 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965341 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523194 6.480484 6.127445 4.755513 4.377116 47 H 4.896288 6.911276 6.020662 4.916137 4.848293 48 H 3.518215 5.184320 4.622889 4.442623 4.751846 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992569916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000016 -0.000009 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000185 -0.000003010 -0.000001275 2 9 -0.000000997 -0.000001352 -0.000000216 3 9 0.000001089 0.000003023 0.000000965 4 8 0.000000444 0.000000840 0.000000415 5 7 -0.000002192 0.000000736 0.000000901 6 7 -0.000002104 0.000001578 0.000001341 7 7 -0.000002989 0.000002192 0.000001795 8 7 0.000000622 -0.000001073 -0.000000797 9 7 0.000001297 0.000001167 0.000000152 10 6 -0.000002636 0.000002260 0.000001721 11 6 -0.000002524 0.000001224 0.000001227 12 6 -0.000001309 -0.000000346 0.000000233 13 6 -0.000000115 0.000000061 0.000000020 14 6 0.000000575 -0.000001084 -0.000000607 15 6 0.000001936 -0.000000907 -0.000000883 16 6 0.000000290 -0.000001575 -0.000000807 17 6 0.000000085 -0.000002588 -0.000001112 18 6 0.000000397 -0.000001560 -0.000000802 19 6 0.000000873 0.000000940 -0.000000249 20 6 0.000000612 -0.000000968 -0.000000559 21 6 0.000000189 -0.000001500 -0.000000588 22 6 0.000000589 -0.000001024 -0.000000566 23 6 0.000001028 0.000000100 -0.000000083 24 6 0.000001329 0.000000656 0.000000101 25 6 0.000001328 0.000000075 -0.000000313 26 6 -0.000000037 0.000000451 0.000000162 27 6 0.000000528 0.000001563 0.000000512 28 6 0.000000592 0.000001924 0.000000605 29 6 0.000000087 0.000001261 0.000000499 30 6 -0.000000428 0.000000112 0.000000165 31 6 -0.000000421 -0.000000291 0.000000053 32 1 -0.000002892 0.000003019 0.000002122 33 1 -0.000002633 0.000000857 0.000001099 34 1 0.000000551 0.000000578 0.000000022 35 1 0.000000122 -0.000001813 -0.000000803 36 1 0.000000038 -0.000003372 -0.000001402 37 1 -0.000000326 -0.000002306 -0.000000914 38 1 0.000000002 -0.000001333 -0.000000620 39 1 0.000001806 0.000001569 0.000000113 40 1 0.000001518 0.000000563 -0.000000247 41 1 0.000000906 0.000002123 0.000000625 42 1 0.000000170 0.000001588 0.000000617 43 1 -0.000000811 -0.000000445 0.000000053 44 1 -0.000001906 -0.000000885 0.000000109 45 1 -0.000001561 -0.000000603 0.000000192 46 1 0.000002307 -0.000000182 -0.000000770 47 1 0.000002358 -0.000001642 -0.000001372 48 1 0.000002027 -0.000000600 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 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 0.000000499 RMS 0.000000103 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 4.00D-11 DEPred=-9.63D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.39857310D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 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2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-8.588329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963102 7.946561 6.664038 2 9 0 -2.012791 10.802612 2.890053 3 9 0 2.349000 9.531864 -0.058548 4 8 0 1.107090 8.410659 4.440569 5 7 0 1.134636 11.169501 5.058019 6 7 0 2.181878 10.899902 5.862995 7 7 0 2.704153 12.552657 4.414231 8 7 0 -0.482826 7.355907 6.490464 9 7 0 3.712386 4.226285 12.040507 10 6 0 3.095842 11.753473 5.441934 11 6 0 1.464716 12.150901 4.199208 12 6 0 -0.086678 10.392512 5.137510 13 6 0 -0.045094 9.172609 4.181973 14 6 0 -1.330086 8.307370 4.365557 15 6 0 -1.303001 7.078762 3.446454 16 6 0 -1.462944 7.860295 5.798200 17 6 0 -2.194764 7.255494 8.035250 18 6 0 -0.875924 7.013152 7.769426 19 6 0 2.938004 4.699459 11.321360 20 6 0 0.107564 6.424892 8.696867 21 6 0 -0.142879 6.373022 10.074341 22 6 0 0.779673 5.805105 10.938674 23 6 0 1.975803 5.286749 10.428231 24 6 0 2.242406 5.340777 9.055898 25 6 0 1.310244 5.907780 8.199573 26 6 0 0.060308 9.664761 2.743496 27 6 0 1.174499 9.354244 1.964882 28 6 0 1.264613 9.844106 0.671039 29 6 0 0.284939 10.642494 0.103244 30 6 0 -0.831519 10.958359 0.871047 31 6 0 -0.921442 10.467654 2.162807 32 1 0 4.075710 11.805779 5.894787 33 1 0 0.778460 12.534910 3.456734 34 1 0 0.975855 7.977044 5.303252 35 1 0 -2.195562 8.927399 4.118236 36 1 0 -2.751313 7.050765 8.937721 37 1 0 -1.056919 6.793913 10.479194 38 1 0 0.584569 5.768068 12.004345 39 1 0 3.171441 4.937882 8.668694 40 1 0 1.505890 5.947179 7.134300 41 1 0 1.965235 8.737816 2.372445 42 1 0 0.398075 11.004575 -0.911456 43 1 0 -1.631143 11.579025 0.484321 44 1 0 -0.934619 11.038100 4.903007 45 1 0 -0.171779 10.052270 6.171077 46 1 0 -0.414798 6.478777 3.655093 47 1 0 -2.190623 6.464189 3.610637 48 1 0 -1.282541 7.385397 2.398280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827327 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661081 4.226015 4.800155 0.000000 5 N 5.455098 3.839398 5.507793 2.827227 0.000000 6 N 5.986211 5.142286 6.079814 3.061830 1.348105 7 N 7.641698 5.256933 5.408981 4.439308 2.188828 8 N 2.555538 5.213783 7.459463 2.800430 4.383102 9 N 9.343929 12.639483 13.281382 9.058455 10.178810 10 C 7.259265 5.789159 5.979015 4.016500 2.082005 11 C 6.584636 3.952825 5.076396 3.765044 1.345234 12 C 4.072687 2.988170 5.802781 2.416310 1.449703 13 C 4.022265 2.863180 4.882906 1.405336 2.479273 14 C 2.842524 2.978159 5.882837 2.440517 3.840071 15 C 3.723152 3.831507 5.624932 2.927585 5.027261 16 C 1.734241 4.173354 7.185162 2.958233 4.271550 17 C 1.717015 6.252057 9.557051 5.015813 5.938709 18 C 2.539576 6.281780 8.832963 4.119061 5.354374 19 C 8.188857 11.525875 12.377453 8.029354 9.183845 20 C 3.984578 7.574921 9.556914 4.801916 6.066911 21 C 4.696791 8.644758 10.902439 6.119949 7.057035 22 C 6.071797 9.876904 11.717099 7.008672 7.967738 23 C 6.755482 10.156661 11.319576 6.809227 8.009589 24 C 6.293522 9.271245 10.032432 5.658125 7.154314 25 C 4.977549 7.949400 9.077971 4.520596 6.130735 26 C 5.240599 2.369372 3.620390 2.355543 2.962336 27 C 6.417429 3.621123 2.346331 2.650269 3.586676 28 C 7.575638 4.072362 1.343759 4.035955 4.584665 29 C 7.801400 3.615453 2.349474 4.946656 5.054652 30 C 6.868284 2.344365 3.607594 4.794838 4.630451 31 C 5.548457 1.353561 4.062747 3.678909 3.619709 32 H 8.064130 6.863281 6.602606 4.738596 3.123292 33 H 6.733426 3.333626 4.882837 4.252690 2.134318 34 H 4.167500 4.768582 5.749078 0.974407 3.205797 35 H 2.834126 2.249058 6.201931 3.358337 4.123157 36 H 2.452945 7.155142 10.634938 6.079553 6.864159 37 H 4.417867 8.635880 11.407922 6.615271 7.303275 38 H 6.771313 10.731413 12.759026 8.029136 8.816433 39 H 7.120633 9.729543 9.896758 5.847971 7.484559 40 H 4.918391 7.346426 8.080709 3.672051 5.632177 41 H 6.582732 4.511761 2.586023 2.262869 3.716892 42 H 8.833860 4.506055 2.588907 5.989597 6.017005 43 H 7.290941 2.556564 4.508561 5.760934 5.360592 44 H 4.095557 2.295625 6.137420 3.359445 2.079209 45 H 3.531077 3.836334 6.740428 2.706483 2.047883 46 H 4.207374 4.672731 5.545363 2.581722 5.135352 47 H 3.481007 4.401452 6.594067 3.918219 5.940725 48 H 4.619079 3.528805 4.881742 3.306424 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478200 6.440016 0.000000 9 N 9.221782 11.336009 7.628716 0.000000 10 C 1.319547 1.359518 5.765837 10.028950 0.000000 11 C 2.201706 1.320549 5.659924 11.372666 2.088753 12 C 2.435184 3.602513 3.347894 10.005329 3.474669 13 C 3.281583 4.363144 2.970042 10.017052 4.256036 14 C 4.614915 5.856613 2.477572 10.049211 5.711659 15 C 5.708342 6.852547 3.164727 10.351255 6.721955 16 C 4.746382 6.426378 1.301641 8.885745 6.005522 17 C 6.095523 8.072863 2.308068 7.753232 7.412666 18 C 5.300138 7.400028 1.381214 6.860127 6.607783 19 C 8.295237 10.461158 6.488169 1.157900 9.184316 20 C 5.688526 7.914086 2.466488 5.385958 6.922295 21 C 6.605496 8.850442 3.731729 4.830875 7.803702 22 C 7.327049 9.581307 4.877034 3.508206 8.423887 23 C 7.238185 9.460027 5.082546 2.596100 8.242339 24 C 6.411097 8.588917 4.250775 3.508678 7.410247 25 C 5.580379 7.773429 2.869360 4.832233 6.705599 26 C 3.969624 4.256902 4.434589 11.373175 4.567138 27 C 4.312675 4.309176 5.217373 11.586848 4.640878 28 C 5.377034 4.839423 6.565850 12.915738 5.455321 29 C 6.069545 5.299616 7.224106 13.979034 6.134905 30 C 5.831255 5.253277 6.684093 13.810312 6.078600 31 C 4.848591 4.749851 5.348268 12.569646 5.342712 32 H 2.099577 2.151986 6.398160 9.764763 1.080719 33 H 3.230004 2.150677 6.133224 12.301314 3.149908 34 H 3.211060 4.971279 1.980665 8.182138 4.333012 35 H 5.108516 6.102239 3.321223 10.943797 6.143112 36 H 6.971813 8.971895 3.350852 7.706126 8.277996 37 H 6.975547 9.170201 4.068832 5.637081 8.198576 38 H 8.161084 10.398707 5.836390 3.487354 9.230211 39 H 6.663097 8.735194 4.893383 3.488282 7.541218 40 H 5.157775 7.243408 2.520720 5.648095 6.253407 41 H 4.111629 4.389522 4.986056 10.811006 4.449070 42 H 7.006148 6.006455 8.299228 14.989437 6.942936 43 H 6.628007 5.931858 7.431495 14.702432 6.852207 44 H 3.263929 3.971580 4.035181 10.905933 4.128779 45 H 2.520535 4.196359 2.732972 9.136686 3.755408 46 H 5.582465 6.869947 2.968723 9.613664 6.583298 47 H 6.623249 7.853282 3.464843 10.531687 7.699148 48 H 6.029776 6.830693 4.169699 11.309369 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550143 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826962 3.914084 2.550983 1.534589 0.000000 16 C 5.434820 2.956814 2.518861 1.506650 2.483361 17 C 7.216094 4.762542 4.810838 3.914174 4.677983 18 C 6.679934 4.355453 4.268882 3.669822 4.344513 19 C 10.412473 8.933060 8.937494 8.922825 9.255342 20 C 7.406617 5.333738 5.287488 4.936680 5.475772 21 C 8.395560 6.366456 6.524358 6.143401 6.765563 22 C 9.282177 7.446366 7.594296 7.342907 7.879917 23 C 9.283238 7.636385 7.628871 7.537180 7.918780 24 C 8.400597 6.804295 6.608384 6.600203 6.859764 25 C 7.416424 5.607178 5.351371 5.237276 5.549090 26 C 3.205050 2.506498 1.523988 2.531164 3.006685 27 C 3.591341 3.568493 2.536906 3.623829 3.675715 28 C 4.220109 4.698521 3.806954 4.769013 4.684303 29 C 4.521513 5.054149 4.348047 5.121369 5.137976 30 C 4.215626 4.367800 3.843123 4.414511 4.680416 31 C 3.560056 3.090524 2.553852 3.112222 3.643889 32 H 3.132314 4.460523 5.181539 6.618160 7.567665 33 H 1.081516 2.857156 3.536846 4.810823 5.839703 34 H 4.344995 2.644038 1.931058 2.511126 3.073727 35 H 4.878027 2.762764 2.165341 1.093001 2.159957 36 H 8.138783 5.719192 5.868814 4.950114 5.679120 37 H 8.631002 6.513438 6.807128 6.304105 7.042807 38 H 10.121036 8.305990 8.554349 8.274360 8.861057 39 H 8.655452 7.268947 6.957707 7.080550 7.202485 40 H 6.863135 5.126834 4.639524 4.612938 4.771850 41 H 3.903425 3.820203 2.739499 3.875167 3.819335 42 H 5.345154 6.099148 5.430978 6.173194 6.107131 43 H 4.869473 5.044339 4.688178 5.085111 5.397618 44 H 2.736872 1.091228 2.188881 2.811073 4.234809 45 H 3.312195 1.091452 2.178620 2.765186 4.188673 46 H 6.000135 4.197922 2.769660 2.164779 1.091978 47 H 6.785764 4.710589 3.502179 2.169734 1.092029 48 H 5.787986 4.239836 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024381 2.501950 3.721251 1.401016 22 C 5.973074 4.402360 3.774190 2.455055 2.421066 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539872 4.939265 3.765080 2.455089 2.421107 25 C 4.155657 3.758779 2.487209 3.722256 1.400410 26 C 3.861038 6.236392 5.759127 10.320616 6.778025 27 C 4.886954 7.253004 6.586174 10.598144 7.418833 28 C 6.137007 8.538138 7.936202 11.945583 8.800210 29 C 6.574819 8.974264 8.560963 12.969369 9.574445 30 C 5.854361 8.178964 7.946966 12.751163 9.092726 31 C 4.506399 6.813583 6.585578 11.491148 7.752208 32 H 6.800946 8.037756 7.141585 9.013426 7.249261 33 H 5.688443 7.594412 7.199035 11.309741 8.077216 34 H 2.491254 4.247031 3.231128 7.128127 3.831413 35 H 2.120783 4.258904 4.328623 9.803773 5.703577 36 H 3.488814 1.079868 2.209844 6.601417 2.936478 37 H 4.818064 2.735071 2.724641 4.588616 2.160761 38 H 6.861921 5.068614 4.649496 2.673397 3.405636 39 H 6.185286 5.879518 4.636442 2.673569 3.405780 40 H 3.776129 4.027187 2.685651 4.597742 2.150615 41 H 4.925266 7.181241 6.338300 9.865985 6.985619 42 H 7.639985 10.041015 9.639100 13.994553 10.647900 43 H 6.488032 8.719353 8.630777 13.625232 9.850589 44 H 3.343493 5.070209 4.941661 9.816864 6.063102 45 H 2.571167 3.922954 3.505250 8.052872 4.428941 46 H 2.756829 4.791382 4.174438 8.554467 5.069049 47 H 2.695191 4.494817 4.396058 9.427212 5.581483 48 H 3.437663 5.711783 5.399363 10.229791 6.521286 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038540 9.087099 9.049379 7.956432 6.741367 27 C 8.739937 9.658220 9.424165 8.217716 7.125161 28 C 10.121835 11.044139 10.792501 9.567753 8.495621 29 C 10.855146 11.876516 11.753654 10.587252 9.435005 30 C 10.305346 11.424057 11.462460 10.392210 9.154387 31 C 8.942290 10.082113 10.176102 9.154753 7.887676 32 H 8.048603 8.503690 8.213371 7.426296 6.909865 33 H 9.089029 10.063284 10.127746 9.233056 8.166772 34 H 5.156330 6.042663 5.873924 4.757773 3.575240 35 H 6.798054 8.069642 8.394680 7.545854 6.169773 36 H 2.924922 4.245391 5.261084 5.279702 4.283401 37 H 1.084677 2.135869 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156695 3.409448 3.875875 39 H 3.875589 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392193 2.145395 1.083807 41 H 8.328000 9.131627 8.763884 7.502349 6.511032 42 H 11.934473 12.946261 12.797315 11.611559 10.479515 43 H 11.012987 12.183747 12.307890 11.286809 10.016981 44 H 7.009458 8.170208 8.489799 7.733012 6.498226 45 H 5.364063 6.455513 6.741339 6.028984 4.846441 46 H 6.425875 7.411555 7.280887 6.125722 4.894294 47 H 6.780932 7.934556 8.076204 7.110884 5.798621 48 H 7.825960 8.926835 8.916347 7.805742 6.523871 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535164 5.465455 6.248037 7.018914 7.073682 33 H 3.043387 3.535408 3.903444 3.882100 3.429770 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742729 4.021995 4.969540 5.021414 4.065667 36 H 7.287429 8.326975 9.605646 10.008363 9.166577 37 H 8.326524 9.166681 10.530579 11.147758 10.474250 38 H 10.060934 10.677055 12.063182 12.864136 12.365062 39 H 8.193321 8.272432 9.574419 10.688378 10.633585 40 H 5.932056 6.200064 7.551026 8.542391 8.354863 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989528 4.916482 4.968053 4.034066 45 H 3.457216 4.471217 5.688319 6.113555 5.417248 46 H 3.347721 3.694725 4.801087 5.517409 5.290673 47 H 4.007778 4.731276 5.657183 5.990696 5.435998 48 H 2.667943 3.178244 3.939111 4.281689 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961676 4.921660 0.000000 35 H 2.796332 7.125311 4.721919 3.516437 0.000000 36 H 7.805320 8.858773 8.519176 5.287640 5.201735 37 H 9.092691 8.513488 9.254329 5.685275 6.805150 38 H 11.009544 9.271931 10.903641 7.066634 8.938748 39 H 9.468719 7.461921 9.518703 5.038184 8.088735 40 H 7.144395 6.516407 7.579699 2.784604 5.628419 41 H 3.371823 5.125758 4.123353 3.185479 4.516188 42 H 3.388289 7.777652 4.644105 6.937030 6.028218 43 H 2.134511 7.867193 3.944001 6.556890 4.533765 44 H 2.798978 5.164916 2.695697 3.630451 2.580872 45 H 4.098874 4.603509 3.799225 2.525222 3.094380 46 H 4.288910 7.318323 6.175756 2.625862 3.062902 47 H 4.442382 8.544990 6.759644 3.896185 2.514972 48 H 3.112257 7.776644 5.646727 3.726830 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709311 2.464331 0.000000 39 H 6.294098 4.960019 4.302055 0.000000 40 H 4.753315 4.298054 4.959663 2.479336 0.000000 41 H 8.258015 8.867443 10.173452 7.452327 5.538403 42 H 11.070571 12.230847 13.938210 11.673714 9.567586 43 H 9.655045 11.096149 13.091507 11.582468 9.261797 44 H 5.956352 7.008705 8.972746 8.261524 6.070603 45 H 4.828804 5.473595 7.276913 6.600922 4.538077 46 H 5.804535 6.861486 8.438830 6.353870 4.009554 47 H 5.388531 6.969296 8.867954 7.527635 5.133001 48 H 6.710705 8.105674 9.918586 8.071331 5.680995 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965331 4.505833 0.000000 45 H 4.552386 7.168953 6.066294 1.778142 0.000000 46 H 3.523209 6.480508 6.127465 4.755516 4.377109 47 H 4.896289 6.911279 6.020665 4.916139 4.848289 48 H 3.518202 5.184329 4.622908 4.442628 4.751842 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995543565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000053 0.000034 -0.000032 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2348 1315. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000181 -0.000003006 -0.000001224 2 9 -0.000001130 -0.000001263 -0.000000394 3 9 0.000000956 0.000003021 0.000001050 4 8 0.000000366 0.000001159 -0.000000019 5 7 -0.000001895 0.000000390 0.000000937 6 7 -0.000002242 0.000001364 0.000001069 7 7 -0.000002975 0.000002105 0.000001637 8 7 0.000000659 -0.000000825 -0.000000484 9 7 0.000001370 0.000001184 0.000000230 10 6 -0.000002679 0.000002515 0.000001893 11 6 -0.000002503 0.000001552 0.000001340 12 6 -0.000001581 0.000000215 0.000000479 13 6 0.000000150 -0.000000521 0.000000099 14 6 0.000000392 -0.000001061 -0.000000639 15 6 0.000001747 -0.000000977 -0.000001078 16 6 0.000000650 -0.000001586 -0.000000751 17 6 0.000000311 -0.000002832 -0.000001306 18 6 0.000000418 -0.000001538 -0.000000659 19 6 0.000001106 0.000000709 -0.000000001 20 6 0.000000568 -0.000000926 -0.000000765 21 6 0.000000161 -0.000001510 -0.000000526 22 6 -0.000000027 -0.000000794 -0.000000374 23 6 0.000001088 0.000000129 -0.000000276 24 6 0.000001457 0.000000742 -0.000000344 25 6 0.000001238 0.000000158 -0.000000333 26 6 0.000000129 0.000000429 0.000000194 27 6 0.000000368 0.000001562 0.000000605 28 6 0.000000861 0.000001898 0.000000389 29 6 0.000000028 0.000001233 0.000000623 30 6 -0.000000497 0.000000200 0.000000194 31 6 -0.000000360 -0.000000236 -0.000000170 32 1 -0.000002868 0.000002955 0.000002086 33 1 -0.000002653 0.000000783 0.000001149 34 1 0.000000488 0.000000547 0.000000184 35 1 0.000000198 -0.000001815 -0.000000699 36 1 -0.000000069 -0.000003395 -0.000001445 37 1 -0.000000293 -0.000002425 -0.000000884 38 1 -0.000000029 -0.000001375 -0.000000540 39 1 0.000001909 0.000001575 0.000000084 40 1 0.000001615 0.000000540 -0.000000163 41 1 0.000000915 0.000002046 0.000000649 42 1 0.000000174 0.000001591 0.000000596 43 1 -0.000000788 -0.000000426 0.000000043 44 1 -0.000001848 -0.000001058 0.000000368 45 1 -0.000001482 -0.000000597 0.000000121 46 1 0.000002376 -0.000000195 -0.000000714 47 1 0.000002419 -0.000001626 -0.000001391 48 1 0.000001986 -0.000000617 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000097 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -9.55D-12 DEPred=-8.59D-11 R= 1.11D-01 Trust test= 1.11D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.05415376D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64620 0.35380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45975 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A55 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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=-2.413335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946526 6.664029 2 9 0 -2.012786 10.802625 2.890058 3 9 0 2.348992 9.531852 -0.058552 4 8 0 1.107085 8.410648 4.440563 5 7 0 1.134650 11.169490 5.058017 6 7 0 2.181896 10.899884 5.862987 7 7 0 2.704169 12.552643 4.414226 8 7 0 -0.482828 7.355916 6.490468 9 7 0 3.712396 4.226321 12.040518 10 6 0 3.095860 11.753454 5.441925 11 6 0 1.464729 12.150892 4.199209 12 6 0 -0.086668 10.392508 5.137514 13 6 0 -0.045095 9.172607 4.181973 14 6 0 -1.330093 8.307377 4.365559 15 6 0 -1.303024 7.078773 3.446449 16 6 0 -1.462949 7.860293 5.798200 17 6 0 -2.194775 7.255460 8.035240 18 6 0 -0.875929 7.013143 7.769424 19 6 0 2.938012 4.699487 11.321368 20 6 0 0.107562 6.424893 8.696867 21 6 0 -0.142894 6.373000 10.074338 22 6 0 0.779661 5.805092 10.938673 23 6 0 1.975808 5.286768 10.428236 24 6 0 2.242424 5.340820 9.055907 25 6 0 1.310260 5.907813 8.199580 26 6 0 0.060306 9.664761 2.743497 27 6 0 1.174494 9.354238 1.964880 28 6 0 1.264608 9.844101 0.671038 29 6 0 0.284939 10.642497 0.103246 30 6 0 -0.831516 10.958368 0.871051 31 6 0 -0.921439 10.467661 2.162810 32 1 0 4.075731 11.805754 5.894773 33 1 0 0.778470 12.534907 3.456741 34 1 0 0.975852 7.977038 5.303250 35 1 0 -2.195565 8.927414 4.118247 36 1 0 -2.751328 7.050713 8.937704 37 1 0 -1.056948 6.793865 10.479187 38 1 0 0.584546 5.768037 12.004342 39 1 0 3.171472 4.937950 8.668707 40 1 0 1.505916 5.947230 7.134309 41 1 0 1.965225 8.737803 2.372441 42 1 0 0.398076 11.004579 -0.911454 43 1 0 -1.631136 11.579041 0.484328 44 1 0 -0.934607 11.038100 4.903019 45 1 0 -0.171763 10.052262 6.171080 46 1 0 -0.414822 6.478783 3.655076 47 1 0 -2.190646 6.464204 3.610636 48 1 0 -1.282571 7.385415 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827347 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455131 3.839400 5.507791 2.827228 0.000000 6 N 5.986246 5.142288 6.079807 3.061831 1.348105 7 N 7.641731 5.256931 5.408980 4.439313 2.188829 8 N 2.555538 5.213782 7.459461 2.800427 4.383092 9 N 9.343929 12.639478 13.281378 9.058452 10.178786 10 C 7.259300 5.789159 5.979011 4.016504 2.082005 11 C 6.584667 3.952823 5.076398 3.765048 1.345234 12 C 4.072718 2.988175 5.802781 2.416310 1.449703 13 C 4.022277 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723133 3.831502 5.624930 2.927589 5.027262 16 C 1.734242 4.173360 7.185162 2.958233 4.271554 17 C 1.717015 6.252071 9.557052 5.015819 5.938734 18 C 2.539577 6.281785 8.832962 4.119063 5.354379 19 C 8.188857 11.525870 12.377450 8.029352 9.183823 20 C 3.984578 7.574922 9.556912 4.801916 6.066905 21 C 4.696791 8.644764 10.902444 6.119957 7.057047 22 C 6.071796 9.876908 11.717103 7.008678 7.967741 23 C 6.755482 10.156658 11.319573 6.809225 8.009570 24 C 6.293523 9.271236 10.032420 5.658113 7.154277 25 C 4.977550 7.949392 9.077960 4.520583 6.130701 26 C 5.240609 2.369373 3.620390 2.355542 2.962335 27 C 6.417434 3.621123 2.346331 2.650267 3.586673 28 C 7.575644 4.072362 1.343759 4.035954 4.584663 29 C 7.801409 3.615453 2.349474 4.946655 5.054650 30 C 6.868297 2.344365 3.607594 4.794837 4.630450 31 C 5.548471 1.353561 4.062746 3.678909 3.619709 32 H 8.064165 6.863281 6.602600 4.738600 3.123292 33 H 6.733454 3.333623 4.882843 4.252694 2.134318 34 H 4.167507 4.768584 5.749076 0.974407 3.205792 35 H 2.834128 2.249060 6.201934 3.358337 4.123155 36 H 2.452944 7.155160 10.634939 6.079560 6.864191 37 H 4.417866 8.635894 11.407933 6.615286 7.303306 38 H 6.771312 10.731420 12.759035 8.029146 8.816447 39 H 7.120634 9.729529 9.896740 5.847951 7.484505 40 H 4.918393 7.346414 8.080689 3.672024 5.632124 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833868 4.506055 2.588907 5.989596 6.017003 43 H 7.290956 2.556563 4.508561 5.760934 5.360591 44 H 4.095587 2.295633 6.137425 3.359445 2.079210 45 H 3.531115 3.836341 6.740426 2.706481 2.047882 46 H 4.207359 4.672725 5.545353 2.581723 5.135352 47 H 3.480976 4.401450 6.594067 3.918220 5.940726 48 H 4.619060 3.528795 4.881747 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478191 6.440008 0.000000 9 N 9.221755 11.335982 7.628717 0.000000 10 C 1.319548 1.359518 5.765829 10.028922 0.000000 11 C 2.201706 1.320549 5.659916 11.372641 2.088753 12 C 2.435184 3.602513 3.347882 10.005309 3.474669 13 C 3.281583 4.363146 2.970037 10.017046 4.256038 14 C 4.614916 5.856614 2.477574 10.049214 5.711661 15 C 5.708346 6.852550 3.164740 10.351277 6.721960 16 C 4.746389 6.426384 1.301641 8.885746 6.005529 17 C 6.095553 8.072890 2.308068 7.753232 7.412696 18 C 5.300146 7.400035 1.381214 6.860128 6.607791 19 C 8.295213 10.461135 6.488170 1.157900 9.184291 20 C 5.688522 7.914082 2.466488 5.385958 6.922292 21 C 6.605513 8.850459 3.731729 4.830875 7.803721 22 C 7.327057 9.581315 4.877034 3.508207 8.423897 23 C 7.238166 9.460009 5.082547 2.596100 8.242320 24 C 6.411053 8.588877 4.250775 3.508679 7.410202 25 C 5.580339 7.773393 2.869360 4.832234 6.705561 26 C 3.969621 4.256902 4.434586 11.373170 4.567137 27 C 4.312670 4.309177 5.217370 11.586844 4.640876 28 C 5.377029 4.839421 6.565848 12.915734 5.455317 29 C 6.069540 5.299612 7.224104 13.979029 6.134900 30 C 5.831252 5.253272 6.684092 13.810307 6.078596 31 C 4.848589 4.749849 5.348267 12.569641 5.342710 32 H 2.099577 2.151986 6.398153 9.764732 1.080719 33 H 3.230004 2.150677 6.133214 12.301291 3.149908 34 H 3.211055 4.971278 1.980663 8.182135 4.333011 35 H 5.108515 6.102236 3.321221 10.943795 6.143111 36 H 6.971851 8.971931 3.350852 7.706126 8.278035 37 H 6.975586 9.170239 4.068833 5.637081 8.198619 38 H 8.161104 10.398728 5.836391 3.487354 9.230234 39 H 6.663032 8.735132 4.893383 3.488283 7.541150 40 H 5.157712 7.243352 2.520720 5.648094 6.253345 41 H 4.111624 4.389525 4.986052 10.811003 4.449069 42 H 7.006142 6.006450 8.299227 14.989432 6.942930 43 H 6.628005 5.931853 7.431494 14.702427 6.852203 44 H 3.263929 3.971581 4.035167 10.905909 4.128779 45 H 2.520535 4.196359 2.732957 9.136661 3.755407 46 H 5.582469 6.869949 2.968742 9.613695 6.583303 47 H 6.623252 7.853284 3.464855 10.531711 7.699152 48 H 6.029781 6.830696 4.169711 11.309394 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956818 2.518862 1.506650 2.483361 17 C 7.216119 4.762563 4.810846 3.914174 4.677974 18 C 6.679939 4.355455 4.268884 3.669823 4.344518 19 C 10.412452 8.933041 8.937487 8.922828 9.255363 20 C 7.406612 5.333731 5.287485 4.936682 5.475784 21 C 8.395572 6.366462 6.524364 6.143403 6.765569 22 C 9.282181 7.446365 7.594299 7.342909 7.879928 23 C 9.283221 7.636368 7.628866 7.537182 7.918799 24 C 8.400560 6.804265 6.608371 6.600205 6.859789 25 C 7.416391 5.607150 5.351357 5.237278 5.549113 26 C 3.205051 2.506499 1.523988 2.531164 3.006683 27 C 3.591342 3.568493 2.536906 3.623829 3.675715 28 C 4.220110 4.698522 3.806954 4.769013 4.684301 29 C 4.521512 5.054151 4.348048 5.121370 5.137972 30 C 4.215624 4.367803 3.843125 4.414513 4.680411 31 C 3.560054 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618162 7.567671 33 H 1.081516 2.857155 3.536847 4.810821 5.839702 34 H 4.344993 2.644033 1.931056 2.511130 3.073738 35 H 4.878024 2.762762 2.165341 1.093001 2.159957 36 H 8.138815 5.719218 5.868825 4.950113 5.679107 37 H 8.631033 6.513459 6.807140 6.304107 7.042807 38 H 10.121051 8.305997 8.554355 8.274363 8.861066 39 H 8.655399 7.268907 6.957687 7.080552 7.202515 40 H 6.863085 5.126793 4.639502 4.612940 4.771880 41 H 3.903428 3.820202 2.739498 3.875166 3.819335 42 H 5.345153 6.099149 5.430978 6.173195 6.107127 43 H 4.869470 5.044342 4.688180 5.085112 5.397613 44 H 2.736872 1.091228 2.188882 2.811071 4.234808 45 H 3.312195 1.091452 2.178620 2.765187 4.188676 46 H 6.000135 4.197923 2.769658 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169734 1.092029 48 H 5.787987 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024380 2.501950 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455089 2.421107 25 C 4.155657 3.758780 2.487209 3.722256 1.400410 26 C 3.861040 6.236399 5.759128 10.320611 6.778023 27 C 4.886954 7.253007 6.586174 10.598140 7.418831 28 C 6.137007 8.538142 7.936203 11.945579 8.800209 29 C 6.574821 8.974270 8.560964 12.969365 9.574444 30 C 5.854364 8.178973 7.946969 12.751159 9.092726 31 C 4.506402 6.813593 6.585582 11.491143 7.752207 32 H 6.800954 8.037788 7.141595 9.013399 7.249259 33 H 5.688445 7.594433 7.199038 11.309721 8.077209 34 H 2.491256 4.247037 3.231130 7.128124 3.831412 35 H 2.120782 4.258904 4.328622 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735069 2.724641 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185286 5.879519 4.636442 2.673570 3.405780 40 H 3.776130 4.027190 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338299 9.865982 6.985616 42 H 7.639987 10.041021 9.639102 13.994548 10.647899 43 H 6.488036 8.719364 8.630781 13.625227 9.850589 44 H 3.343494 5.070226 4.941659 9.816842 6.063091 45 H 2.571173 3.922980 3.505253 8.052848 4.428931 46 H 2.756832 4.791377 4.174448 8.554497 5.069068 47 H 2.695189 4.494799 4.396059 9.427234 5.581492 48 H 3.437663 5.711774 5.399368 10.229814 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038546 9.087103 9.049375 7.956421 6.741356 27 C 8.739943 9.658224 9.424162 8.217704 7.125150 28 C 10.121841 11.044144 10.792498 9.567742 8.495610 29 C 10.855152 11.876520 11.753650 10.587241 9.434995 30 C 10.305352 11.424061 11.462456 10.392200 9.154378 31 C 8.942296 10.082116 10.176098 9.154743 7.887666 32 H 8.048626 8.503702 8.213351 7.426248 6.909824 33 H 9.089037 10.063286 10.127728 9.233023 8.166743 34 H 5.156337 6.042668 5.873921 4.757761 3.575227 35 H 6.798052 8.069640 8.394678 7.545853 6.169771 36 H 2.924920 4.245390 5.261084 5.279704 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131631 8.763880 7.502336 6.511019 42 H 11.934479 12.946265 12.797311 11.611549 10.479505 43 H 11.012993 12.183750 12.307886 11.286799 10.016972 44 H 7.009458 8.170202 8.489779 7.732981 6.498198 45 H 5.364068 6.455510 6.741318 6.028948 4.846407 46 H 6.425889 7.411574 7.280914 6.125756 4.894325 47 H 6.780932 7.934562 8.076223 7.110913 5.798648 48 H 7.825968 8.926847 8.916368 7.805768 6.523895 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535163 5.465452 6.248032 7.018907 7.073677 33 H 3.043388 3.535412 3.903448 3.882102 3.429769 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021998 4.969544 5.021418 4.065672 36 H 7.287437 8.326979 9.605651 10.008371 9.166588 37 H 8.326536 9.166694 10.530592 11.147770 10.474263 38 H 10.060941 10.677063 12.063190 12.864144 12.365069 39 H 8.193304 8.272414 9.574402 10.688361 10.633569 40 H 5.932037 6.200044 7.551007 8.542375 8.354848 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347713 3.694717 4.801077 5.517398 5.290663 47 H 4.007778 4.731276 5.657184 5.990696 5.435998 48 H 2.667943 3.178249 3.939114 4.281687 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961674 4.921658 0.000000 35 H 2.796335 7.125310 4.721915 3.516438 0.000000 36 H 7.805333 8.858814 8.519203 5.287647 5.201735 37 H 9.092704 8.513535 9.254354 5.685288 6.805148 38 H 11.009551 9.271959 10.903652 7.066643 8.938746 39 H 9.468703 7.461845 9.518656 5.038165 8.088733 40 H 7.144379 6.516341 7.579655 2.784576 5.628418 41 H 3.371822 5.125756 4.123358 3.185477 4.516189 42 H 3.388289 7.777644 4.644107 6.937029 6.028223 43 H 2.134511 7.867188 3.943998 6.556891 4.533770 44 H 2.798985 5.164916 2.695698 3.630446 2.580868 45 H 4.098878 4.603508 3.799225 2.525214 3.094379 46 H 4.288901 7.318328 6.175753 2.625875 3.062902 47 H 4.442382 8.544994 6.759642 3.896193 2.514974 48 H 3.112251 7.776651 5.646726 3.726844 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867455 10.173460 7.452307 5.538379 42 H 11.070579 12.230859 13.938218 11.673697 9.567569 43 H 9.655058 11.096162 13.091514 11.582452 9.261783 44 H 5.956376 7.008719 8.972746 8.261484 6.070565 45 H 4.828836 5.473618 7.276918 6.600875 4.538029 46 H 5.804526 6.861493 8.438846 6.353910 4.009593 47 H 5.388507 6.969286 8.867956 7.527672 5.133040 48 H 6.710692 8.105675 9.918595 8.071363 5.681025 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523202 6.480496 6.127454 4.755514 4.377112 47 H 4.896289 6.911279 6.020665 4.916138 4.848291 48 H 3.518211 5.184326 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992064602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000015 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2793 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3230 384. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000002 -0.000002987 -0.000001295 2 9 -0.000000951 -0.000001342 -0.000000298 3 9 0.000001116 0.000002995 0.000000932 4 8 0.000000452 0.000000908 0.000000183 5 7 -0.000001985 0.000000736 0.000000861 6 7 -0.000002146 0.000001481 0.000001245 7 7 -0.000002936 0.000002256 0.000001796 8 7 0.000000546 -0.000000930 -0.000000546 9 7 0.000001302 0.000001195 0.000000172 10 6 -0.000002665 0.000002245 0.000001741 11 6 -0.000002628 0.000001258 0.000001304 12 6 -0.000001519 -0.000000274 0.000000303 13 6 -0.000000112 0.000000008 0.000000019 14 6 0.000000539 -0.000001126 -0.000000658 15 6 0.000001924 -0.000000892 -0.000000940 16 6 0.000000554 -0.000001597 -0.000000785 17 6 0.000000214 -0.000002739 -0.000001203 18 6 0.000000461 -0.000001562 -0.000000772 19 6 0.000000981 0.000000834 -0.000000145 20 6 0.000000613 -0.000000970 -0.000000621 21 6 0.000000194 -0.000001510 -0.000000680 22 6 0.000000471 -0.000000999 -0.000000519 23 6 0.000000982 0.000000157 -0.000000190 24 6 0.000001385 0.000000680 0.000000039 25 6 0.000001192 0.000000154 -0.000000266 26 6 0.000000024 0.000000387 0.000000205 27 6 0.000000540 0.000001556 0.000000474 28 6 0.000000537 0.000001933 0.000000700 29 6 0.000000140 0.000001229 0.000000484 30 6 -0.000000418 0.000000146 0.000000158 31 6 -0.000000541 -0.000000221 0.000000108 32 1 -0.000002878 0.000003007 0.000002096 33 1 -0.000002635 0.000000842 0.000001119 34 1 0.000000502 0.000000550 0.000000114 35 1 0.000000126 -0.000001758 -0.000000777 36 1 -0.000000004 -0.000003380 -0.000001430 37 1 -0.000000316 -0.000002345 -0.000000899 38 1 0.000000002 -0.000001345 -0.000000595 39 1 0.000001828 0.000001574 0.000000114 40 1 0.000001555 0.000000554 -0.000000217 41 1 0.000000906 0.000002096 0.000000615 42 1 0.000000154 0.000001592 0.000000619 43 1 -0.000000803 -0.000000435 0.000000044 44 1 -0.000001871 -0.000000926 0.000000175 45 1 -0.000001499 -0.000000597 0.000000173 46 1 0.000002318 -0.000000185 -0.000000751 47 1 0.000002344 -0.000001653 -0.000001375 48 1 0.000002006 -0.000000600 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 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 0.000000168 RMS 0.000000034 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.55D-11 DEPred=-2.41D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.92738159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114450D-03 Skip linear search -- no minimum in search direction. 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 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.326358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963108 7.946541 6.664031 2 9 0 -2.012788 10.802618 2.890057 3 9 0 2.348998 9.531864 -0.058549 4 8 0 1.107089 8.410651 4.440564 5 7 0 1.134642 11.169495 5.058017 6 7 0 2.181890 10.899893 5.862985 7 7 0 2.704152 12.552661 4.414229 8 7 0 -0.482825 7.355908 6.490465 9 7 0 3.712387 4.226301 12.040517 10 6 0 3.095849 11.753469 5.441924 11 6 0 1.464713 12.150903 4.199212 12 6 0 -0.086672 10.392507 5.137514 13 6 0 -0.045093 9.172606 4.181972 14 6 0 -1.330088 8.307371 4.365557 15 6 0 -1.303010 7.078765 3.446449 16 6 0 -1.462945 7.860291 5.798198 17 6 0 -2.194769 7.255475 8.035243 18 6 0 -0.875926 7.013146 7.769424 19 6 0 2.938005 4.699472 11.321367 20 6 0 0.107563 6.424891 8.696867 21 6 0 -0.142880 6.373026 10.074341 22 6 0 0.779672 5.805113 10.938676 23 6 0 1.975804 5.286757 10.428236 24 6 0 2.242407 5.340781 9.055903 25 6 0 1.310245 5.907780 8.199576 26 6 0 0.060309 9.664762 2.743496 27 6 0 1.174498 9.354243 1.964881 28 6 0 1.264612 9.844107 0.671039 29 6 0 0.284940 10.642500 0.103247 30 6 0 -0.831516 10.958366 0.871051 31 6 0 -0.921440 10.467658 2.162810 32 1 0 4.075720 11.805774 5.894770 33 1 0 0.778451 12.534917 3.456747 34 1 0 0.975856 7.977038 5.303249 35 1 0 -2.195562 8.927404 4.118240 36 1 0 -2.751320 7.050736 8.937710 37 1 0 -1.056921 6.793917 10.479193 38 1 0 0.584568 5.768080 12.004347 39 1 0 3.171443 4.937886 8.668700 40 1 0 1.505891 5.947175 7.134302 41 1 0 1.965232 8.737812 2.372442 42 1 0 0.398076 11.004583 -0.911453 43 1 0 -1.631139 11.579035 0.484327 44 1 0 -0.934614 11.038095 4.903018 45 1 0 -0.171766 10.052261 6.171080 46 1 0 -0.414808 6.478777 3.655083 47 1 0 -2.190632 6.464195 3.610633 48 1 0 -1.282552 7.385404 2.398276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827335 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661085 4.226016 4.800153 0.000000 5 N 5.455114 3.839396 5.507790 2.827230 0.000000 6 N 5.986232 5.142284 6.079802 3.061830 1.348105 7 N 7.641713 5.256926 5.408983 4.439318 2.188829 8 N 2.555538 5.213783 7.459463 2.800430 4.383098 9 N 9.343929 12.639481 13.281386 9.058457 10.178802 10 C 7.259284 5.789155 5.979007 4.016506 2.082005 11 C 6.584649 3.952819 5.076402 3.765054 1.345234 12 C 4.072700 2.988173 5.802781 2.416310 1.449703 13 C 4.022270 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440517 3.840071 15 C 3.723143 3.831506 5.624932 2.927586 5.027262 16 C 1.734242 4.173356 7.185162 2.958233 4.271553 17 C 1.717015 6.252062 9.557052 5.015817 5.938721 18 C 2.539576 6.281782 8.832963 4.119063 5.354377 19 C 8.188856 11.525872 12.377457 8.029356 9.183838 20 C 3.984578 7.574921 9.556915 4.801918 6.066909 21 C 4.696791 8.644755 10.902439 6.119950 7.057031 22 C 6.071796 9.876901 11.717100 7.008673 7.967732 23 C 6.755482 10.156659 11.319579 6.809229 8.009582 24 C 6.293522 9.271246 10.032436 5.658127 7.154309 25 C 4.977549 7.949401 9.077975 4.520599 6.130732 26 C 5.240603 2.369373 3.620390 2.355542 2.962334 27 C 6.417431 3.621123 2.346331 2.650267 3.586673 28 C 7.575640 4.072362 1.343759 4.035954 4.584661 29 C 7.801404 3.615453 2.349474 4.946655 5.054648 30 C 6.868289 2.344365 3.607594 4.794837 4.630447 31 C 5.548463 1.353561 4.062747 3.678909 3.619706 32 H 8.064152 6.863276 6.602594 4.738601 3.123292 33 H 6.733434 3.333618 4.882852 4.252701 2.134318 34 H 4.167505 4.768584 5.749076 0.974407 3.205797 35 H 2.834126 2.249060 6.201932 3.358337 4.123155 36 H 2.452945 7.155149 10.634939 6.079558 6.864175 37 H 4.417867 8.635876 11.407920 6.615271 7.303272 38 H 6.771313 10.731408 12.759027 8.029137 8.816427 39 H 7.120633 9.729545 9.896764 5.847974 7.484554 40 H 4.918391 7.346431 8.080714 3.672055 5.632177 41 H 6.582733 4.511761 2.586023 2.262867 3.716890 42 H 8.833863 4.506055 2.588907 5.989596 6.017001 43 H 7.290946 2.556563 4.508561 5.760934 5.360588 44 H 4.095566 2.295631 6.137425 3.359446 2.079209 45 H 3.531097 3.836340 6.740426 2.706481 2.047882 46 H 4.207366 4.672730 5.545361 2.581722 5.135353 47 H 3.480993 4.401452 6.594068 3.918219 5.940725 48 H 4.619070 3.528802 4.881745 3.306426 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478199 6.440016 0.000000 9 N 9.221776 11.336007 7.628717 0.000000 10 C 1.319547 1.359518 5.765838 10.028948 0.000000 11 C 2.201706 1.320549 5.659922 11.372661 2.088753 12 C 2.435184 3.602513 3.347886 10.005318 3.474669 13 C 3.281582 4.363148 2.970040 10.017051 4.256037 14 C 4.614916 5.856615 2.477573 10.049213 5.711662 15 C 5.708344 6.852552 3.164734 10.351268 6.721959 16 C 4.746389 6.426383 1.301641 8.885746 6.005529 17 C 6.095543 8.072877 2.308068 7.753231 7.412685 18 C 5.300147 7.400035 1.381214 6.860127 6.607793 19 C 8.295232 10.461157 6.488170 1.157900 9.184315 20 C 5.688529 7.914090 2.466488 5.385958 6.922301 21 C 6.605499 8.850443 3.731727 4.830875 7.803706 22 C 7.327049 9.581306 4.877033 3.508206 8.423889 23 C 7.238182 9.460027 5.082547 2.596100 8.242340 24 C 6.411093 8.588920 4.250776 3.508679 7.410248 25 C 5.580378 7.773434 2.869362 4.832233 6.705603 26 C 3.969618 4.256902 4.434588 11.373175 4.567135 27 C 4.312666 4.309179 5.217372 11.586851 4.640874 28 C 5.377023 4.839423 6.565850 12.915741 5.455312 29 C 6.069535 5.299611 7.224106 13.979035 6.134895 30 C 5.831247 5.253269 6.684093 13.810312 6.078591 31 C 4.848585 4.749846 5.348268 12.569645 5.342706 32 H 2.099577 2.151986 6.398163 9.764764 1.080719 33 H 3.230004 2.150677 6.133220 12.301308 3.149908 34 H 3.211059 4.971286 1.980665 8.182139 4.333017 35 H 5.108516 6.102236 3.321222 10.943797 6.143111 36 H 6.971837 8.971913 3.350852 7.706124 8.278020 37 H 6.975551 9.170201 4.068829 5.637081 8.198582 38 H 8.161084 10.398705 5.836388 3.487354 9.230213 39 H 6.663091 8.735198 4.893385 3.488283 7.541219 40 H 5.157775 7.243415 2.520724 5.648095 6.253412 41 H 4.111620 4.389530 4.986055 10.811010 4.449068 42 H 7.006137 6.006449 8.299229 14.989439 6.942925 43 H 6.628000 5.931848 7.431495 14.702431 6.852198 44 H 3.263929 3.971579 4.035170 10.905917 4.128779 45 H 2.520536 4.196359 2.732962 9.136670 3.755408 46 H 5.582467 6.869954 2.968733 9.613682 6.583304 47 H 6.623251 7.853286 3.464851 10.531701 7.699152 48 H 6.029776 6.830696 4.169705 11.309383 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826965 3.914084 2.550983 1.534589 0.000000 16 C 5.434823 2.956814 2.518861 1.506650 2.483362 17 C 7.216105 4.762550 4.810841 3.914174 4.677979 18 C 6.679937 4.355451 4.268883 3.669822 4.344516 19 C 10.412469 8.933049 8.937492 8.922827 9.255354 20 C 7.406617 5.333732 5.287487 4.936681 5.475779 21 C 8.395556 6.366447 6.524356 6.143401 6.765569 22 C 9.282172 7.446356 7.594294 7.342907 7.879925 23 C 9.283235 7.636375 7.628870 7.537181 7.918791 24 C 8.400596 6.804286 6.608384 6.600206 6.859777 25 C 7.416425 5.607172 5.351371 5.237280 5.549101 26 C 3.205053 2.506498 1.523988 2.531164 3.006685 27 C 3.591347 3.568493 2.536906 3.623829 3.675716 28 C 4.220113 4.698522 3.806954 4.769013 4.684303 29 C 4.521513 5.054150 4.348047 5.121370 5.137975 30 C 4.215623 4.367802 3.843124 4.414513 4.680415 31 C 3.560053 3.090526 2.553852 3.112223 3.643888 32 H 3.132314 4.460524 5.181540 6.618163 7.567669 33 H 1.081516 2.857155 3.536850 4.810823 5.839706 34 H 4.345000 2.644035 1.931057 2.511128 3.073732 35 H 4.878024 2.762763 2.165341 1.093001 2.159957 36 H 8.138796 5.719202 5.868819 4.950113 5.679114 37 H 8.630997 6.513430 6.807124 6.304102 7.042810 38 H 10.121029 8.305979 8.554345 8.274360 8.861065 39 H 8.655453 7.268939 6.957707 7.080554 7.202499 40 H 6.863140 5.126831 4.639527 4.612944 4.771863 41 H 3.903435 3.820202 2.739498 3.875166 3.819336 42 H 5.345153 6.099149 5.430978 6.173195 6.107131 43 H 4.869467 5.044341 4.688179 5.085112 5.397617 44 H 2.736870 1.091228 2.188881 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188675 46 H 6.000141 4.197922 2.769660 2.164778 1.091978 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765080 2.455089 2.421107 25 C 4.155658 3.758778 2.487209 3.722256 1.400410 26 C 3.861039 6.236395 5.759128 10.320615 6.778025 27 C 4.886955 7.253006 6.586175 10.598146 7.418834 28 C 6.137007 8.538140 7.936203 11.945585 8.800211 29 C 6.574821 8.974267 8.560964 12.969370 9.574445 30 C 5.854362 8.178968 7.946967 12.751163 9.092726 31 C 4.506401 6.813587 6.585579 11.491147 7.752208 32 H 6.800954 8.037778 7.141597 9.013428 7.249270 33 H 5.688443 7.594417 7.199035 11.309736 8.077213 34 H 2.491256 4.247036 3.231131 7.128128 3.831415 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735073 2.724640 4.588616 2.160761 38 H 6.861920 5.068614 4.649495 2.673397 3.405636 39 H 6.185288 5.879516 4.636442 2.673570 3.405780 40 H 3.776132 4.027186 2.685652 4.597742 2.150615 41 H 4.925266 7.181242 6.338301 9.865988 6.985620 42 H 7.639986 10.041017 9.639101 13.994554 10.647901 43 H 6.488034 8.719357 8.630778 13.625231 9.850589 44 H 3.343489 5.070211 4.941654 9.816849 6.063091 45 H 2.571170 3.922966 3.505248 8.052856 4.428932 46 H 2.756831 4.791380 4.174444 8.554483 5.069059 47 H 2.695191 4.494810 4.396060 9.427226 5.581490 48 H 3.437664 5.711779 5.399366 10.229804 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038538 9.087098 9.049379 7.956434 6.741369 27 C 8.739937 9.658220 9.424166 8.217719 7.125164 28 C 10.121834 11.044139 10.792503 9.567757 8.495624 29 C 10.855145 11.876515 11.753655 10.587254 9.435008 30 C 10.305344 11.424055 11.462459 10.392212 9.154389 31 C 8.942287 10.082110 10.176101 9.154754 7.887678 32 H 8.048612 8.503696 8.213375 7.426300 6.909871 33 H 9.089021 10.063276 10.127740 9.233055 8.166773 34 H 5.156331 6.042664 5.873925 4.757774 3.575242 35 H 6.798050 8.069639 8.394679 7.545856 6.169774 36 H 2.924924 4.245392 5.261082 5.279699 4.283399 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328000 9.131628 8.763886 7.502352 6.511035 42 H 11.934472 12.946261 12.797316 11.611562 10.479518 43 H 11.012984 12.183744 12.307889 11.286810 10.016983 44 H 7.009443 8.170193 8.489785 7.733000 6.498217 45 H 5.364052 6.455500 6.741324 6.028970 4.846429 46 H 6.425885 7.411568 7.280902 6.125739 4.894309 47 H 6.780938 7.934565 8.076215 7.110897 5.798632 48 H 7.825965 8.926843 8.916359 7.805755 6.523883 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465448 6.248026 7.018901 7.073671 33 H 3.043393 3.535421 3.903456 3.882107 3.429771 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021416 4.065669 36 H 7.287432 8.326977 9.605649 10.008366 9.166581 37 H 8.326521 9.166680 10.530577 11.147755 10.474246 38 H 10.060931 10.677054 12.063181 12.864134 12.365058 39 H 8.193324 8.272436 9.574424 10.688382 10.633588 40 H 5.932060 6.200069 7.551031 8.542396 8.354868 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916487 4.968059 4.034073 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347719 3.694724 4.801085 5.517407 5.290671 47 H 4.007778 4.731277 5.657184 5.990697 5.435999 48 H 2.667943 3.178247 3.939113 4.281689 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961680 4.921666 0.000000 35 H 2.796333 7.125311 4.721914 3.516437 0.000000 36 H 7.805325 8.858801 8.519183 5.287645 5.201735 37 H 9.092687 8.513498 9.254319 5.685275 6.805144 38 H 11.009540 9.271938 10.903630 7.066635 8.938744 39 H 9.468721 7.461922 9.518705 5.038185 8.088738 40 H 7.144399 6.516413 7.579705 2.784607 5.628423 41 H 3.371823 5.125753 4.123369 3.185477 4.516188 42 H 3.388289 7.777638 4.644112 6.937029 6.028220 43 H 2.134511 7.867182 3.943997 6.556891 4.533767 44 H 2.798984 5.164916 2.695695 3.630447 2.580868 45 H 4.098877 4.603509 3.799223 2.525216 3.094382 46 H 4.288908 7.318328 6.175761 2.625868 3.062902 47 H 4.442382 8.544994 6.759645 3.896189 2.514973 48 H 3.112256 7.776646 5.646731 3.726836 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305019 0.000000 38 H 4.709312 2.464331 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753312 4.298054 4.959663 2.479336 0.000000 41 H 8.258016 8.867442 10.173452 7.452331 5.538407 42 H 11.070574 12.230843 13.938208 11.673719 9.567591 43 H 9.655050 11.096145 13.091502 11.582471 9.261802 44 H 5.956357 7.008689 8.972728 8.261514 6.070598 45 H 4.828819 5.473586 7.276899 6.600908 4.538068 46 H 5.804531 6.861493 8.438842 6.353888 4.009569 47 H 5.388521 6.969299 8.867962 7.527650 5.133014 48 H 6.710699 8.105676 9.918593 8.071347 5.681009 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505840 0.000000 45 H 4.552382 7.168954 6.066298 1.778141 0.000000 46 H 3.523208 6.480505 6.127462 4.755514 4.377110 47 H 4.896290 6.911280 6.020666 4.916137 4.848291 48 H 3.518206 5.184329 4.622906 4.442628 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991863160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000004 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000052 -0.000003053 -0.000001214 2 9 -0.000001100 -0.000001290 -0.000000276 3 9 0.000000999 0.000003011 0.000001022 4 8 0.000000449 0.000001003 0.000000199 5 7 -0.000002047 0.000000620 0.000000981 6 7 -0.000002176 0.000001407 0.000001117 7 7 -0.000002944 0.000002107 0.000001702 8 7 0.000000650 -0.000000854 -0.000000621 9 7 0.000001303 0.000001219 0.000000161 10 6 -0.000002697 0.000002433 0.000001821 11 6 -0.000002529 0.000001352 0.000001295 12 6 -0.000001353 0.000000011 0.000000368 13 6 -0.000000012 -0.000000335 0.000000041 14 6 0.000000445 -0.000001059 -0.000000655 15 6 0.000001812 -0.000000901 -0.000000960 16 6 0.000000577 -0.000001606 -0.000000769 17 6 0.000000152 -0.000002745 -0.000001198 18 6 0.000000414 -0.000001533 -0.000000786 19 6 0.000001167 0.000000696 0.000000048 20 6 0.000000588 -0.000000962 -0.000000639 21 6 0.000000137 -0.000001521 -0.000000571 22 6 0.000000067 -0.000000844 -0.000000417 23 6 0.000001068 0.000000119 -0.000000235 24 6 0.000001444 0.000000745 -0.000000289 25 6 0.000001261 0.000000164 -0.000000341 26 6 0.000000011 0.000000486 0.000000194 27 6 0.000000445 0.000001531 0.000000590 28 6 0.000000753 0.000001926 0.000000405 29 6 0.000000015 0.000001256 0.000000605 30 6 -0.000000458 0.000000144 0.000000223 31 6 -0.000000322 -0.000000243 -0.000000189 32 1 -0.000002871 0.000002972 0.000002098 33 1 -0.000002657 0.000000847 0.000001126 34 1 0.000000512 0.000000564 0.000000118 35 1 0.000000167 -0.000001813 -0.000000742 36 1 -0.000000028 -0.000003398 -0.000001449 37 1 -0.000000294 -0.000002416 -0.000000898 38 1 -0.000000015 -0.000001387 -0.000000553 39 1 0.000001890 0.000001593 0.000000115 40 1 0.000001588 0.000000570 -0.000000185 41 1 0.000000918 0.000002063 0.000000642 42 1 0.000000176 0.000001589 0.000000610 43 1 -0.000000779 -0.000000435 0.000000055 44 1 -0.000001893 -0.000000958 0.000000237 45 1 -0.000001536 -0.000000637 0.000000181 46 1 0.000002360 -0.000000200 -0.000000737 47 1 0.000002392 -0.000001637 -0.000001380 48 1 0.000002002 -0.000000602 -0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001288 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 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 3.09D-11 DEPred=-6.33D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.48812976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 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0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.366923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946504 6.664023 2 9 0 -2.012784 10.802635 2.890061 3 9 0 2.348986 9.531843 -0.058554 4 8 0 1.107079 8.410641 4.440559 5 7 0 1.134660 11.169480 5.058019 6 7 0 2.181903 10.899869 5.862990 7 7 0 2.704188 12.552623 4.414228 8 7 0 -0.482830 7.355922 6.490469 9 7 0 3.712407 4.226351 12.040523 10 6 0 3.095873 11.753433 5.441928 11 6 0 1.464745 12.150881 4.199211 12 6 0 -0.086662 10.392506 5.137516 13 6 0 -0.045098 9.172605 4.181973 14 6 0 -1.330100 8.307382 4.365561 15 6 0 -1.303042 7.078782 3.446444 16 6 0 -1.462954 7.860292 5.798200 17 6 0 -2.194783 7.255439 8.035233 18 6 0 -0.875933 7.013139 7.769422 19 6 0 2.938020 4.699511 11.321372 20 6 0 0.107562 6.424895 8.696866 21 6 0 -0.142906 6.372980 10.074334 22 6 0 0.779652 5.805079 10.938671 23 6 0 1.975814 5.286785 10.428239 24 6 0 2.242441 5.340858 9.055912 25 6 0 1.310274 5.907844 8.199583 26 6 0 0.060304 9.664761 2.743497 27 6 0 1.174488 9.354233 1.964878 28 6 0 1.264605 9.844097 0.671036 29 6 0 0.284938 10.642498 0.103247 30 6 0 -0.831514 10.958374 0.871053 31 6 0 -0.921439 10.467666 2.162812 32 1 0 4.075744 11.805727 5.894776 33 1 0 0.778489 12.534899 3.456742 34 1 0 0.975848 7.977035 5.303248 35 1 0 -2.195569 8.927425 4.118254 36 1 0 -2.751338 7.050682 8.937694 37 1 0 -1.056972 6.793822 10.479181 38 1 0 0.584528 5.768008 12.004337 39 1 0 3.171500 4.938010 8.668716 40 1 0 1.505939 5.947277 7.134315 41 1 0 1.965217 8.737794 2.372439 42 1 0 0.398076 11.004580 -0.911453 43 1 0 -1.631132 11.579050 0.484331 44 1 0 -0.934599 11.038103 4.903024 45 1 0 -0.171758 10.052258 6.171081 46 1 0 -0.414840 6.478788 3.655063 47 1 0 -2.190665 6.464215 3.610636 48 1 0 -1.282596 7.385427 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827362 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661092 4.226017 4.800151 0.000000 5 N 5.455151 3.839404 5.507791 2.827226 0.000000 6 N 5.986263 5.142292 6.079811 3.061832 1.348105 7 N 7.641751 5.256936 5.408980 4.439309 2.188829 8 N 2.555538 5.213782 7.459458 2.800423 4.383082 9 N 9.343930 12.639473 13.281371 9.058447 10.178761 10 C 7.259318 5.789164 5.979014 4.016504 2.082005 11 C 6.584689 3.952828 5.076397 3.765045 1.345234 12 C 4.072737 2.988178 5.802781 2.416310 1.449702 13 C 4.022285 2.863184 4.882905 1.405335 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723121 3.831498 5.624929 2.927592 5.027263 16 C 1.734242 4.173364 7.185161 2.958233 4.271556 17 C 1.717015 6.252082 9.557052 5.015822 5.938747 18 C 2.539577 6.281789 8.832960 4.119063 5.354378 19 C 8.188857 11.525866 12.377443 8.029347 9.183801 20 C 3.984578 7.574923 9.556908 4.801913 6.066896 21 C 4.696790 8.644771 10.902447 6.119963 7.057053 22 C 6.071795 9.876912 11.717104 7.008682 7.967741 23 C 6.755483 10.156655 11.319567 6.809221 8.009551 24 C 6.293524 9.271228 10.032407 5.658100 7.154241 25 C 4.977551 7.949384 9.077947 4.520569 6.130667 26 C 5.240616 2.369373 3.620390 2.355542 2.962336 27 C 6.417438 3.621123 2.346331 2.650265 3.586674 28 C 7.575648 4.072363 1.343758 4.035952 4.584664 29 C 7.801416 3.615453 2.349474 4.946654 5.054652 30 C 6.868306 2.344364 3.607595 4.794837 4.630452 31 C 5.548482 1.353561 4.062746 3.678909 3.619711 32 H 8.064182 6.863285 6.602604 4.738600 3.123292 33 H 6.733476 3.333627 4.882838 4.252689 2.134318 34 H 4.167511 4.768586 5.749075 0.974407 3.205786 35 H 2.834129 2.249062 6.201937 3.358338 4.123154 36 H 2.452943 7.155172 10.634939 6.079563 6.864208 37 H 4.417864 8.635907 11.407943 6.615298 7.303330 38 H 6.771310 10.731427 12.759041 8.029154 8.816455 39 H 7.120636 9.729516 9.896720 5.847932 7.484455 40 H 4.918396 7.346401 8.080668 3.671998 5.632074 41 H 6.582735 4.511761 2.586023 2.262864 3.716889 42 H 8.833875 4.506055 2.588907 5.989594 6.017005 43 H 7.290967 2.556563 4.508561 5.760934 5.360595 44 H 4.095610 2.295638 6.137427 3.359446 2.079210 45 H 3.531136 3.836344 6.740426 2.706480 2.047882 46 H 4.207350 4.672719 5.545343 2.581724 5.135351 47 H 3.480955 4.401450 6.594067 3.918222 5.940726 48 H 4.619048 3.528787 4.881750 3.306440 5.218854 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478180 6.439997 0.000000 9 N 9.221724 11.335947 7.628717 0.000000 10 C 1.319548 1.359518 5.765818 10.028885 0.000000 11 C 2.201706 1.320548 5.659906 11.372613 2.088753 12 C 2.435184 3.602513 3.347875 10.005293 3.474669 13 C 3.281584 4.363146 2.970033 10.017039 4.256038 14 C 4.614917 5.856614 2.477575 10.049216 5.711662 15 C 5.708349 6.852550 3.164749 10.351293 6.721962 16 C 4.746389 6.426385 1.301641 8.885746 6.005529 17 C 6.095564 8.072903 2.308068 7.753232 7.412707 18 C 5.300143 7.400033 1.381214 6.860128 6.607788 19 C 8.295184 10.461103 6.488171 1.157901 9.184258 20 C 5.688509 7.914070 2.466488 5.385958 6.922279 21 C 6.605519 8.850465 3.731731 4.830875 7.803727 22 C 7.327055 9.581312 4.877036 3.508207 8.423893 23 C 7.238141 9.459982 5.082547 2.596100 8.242291 24 C 6.411008 8.588830 4.250774 3.508679 7.410151 25 C 5.580297 7.773352 2.869359 4.832234 6.705515 26 C 3.969624 4.256902 4.434584 11.373164 4.567140 27 C 4.312674 4.309176 5.217367 11.586838 4.640879 28 C 5.377032 4.839422 6.565846 12.915728 5.455320 29 C 6.069544 5.299614 7.224102 13.979022 6.134905 30 C 5.831256 5.253276 6.684091 13.810301 6.078601 31 C 4.848593 4.749852 5.348266 12.569635 5.342715 32 H 2.099577 2.151986 6.398141 9.764689 1.080719 33 H 3.230004 2.150677 6.133206 12.301266 3.149908 34 H 3.211050 4.971270 1.980660 8.182130 4.333004 35 H 5.108513 6.102236 3.321220 10.943794 6.143110 36 H 6.971866 8.971949 3.350852 7.706127 8.278050 37 H 6.975611 9.170265 4.068835 5.637080 8.198645 38 H 8.161112 10.398737 5.836392 3.487355 9.230243 39 H 6.662969 8.735066 4.893382 3.488283 7.541078 40 H 5.157651 7.243292 2.520718 5.648094 6.253280 41 H 4.111627 4.389522 4.986048 10.810997 4.449071 42 H 7.006146 6.006453 8.299226 14.989425 6.942935 43 H 6.628009 5.931858 7.431494 14.702421 6.852208 44 H 3.263928 3.971582 4.035161 10.905893 4.128779 45 H 2.520533 4.196359 2.732947 9.136645 3.755407 46 H 5.582471 6.869945 2.968756 9.613718 6.583303 47 H 6.623253 7.853284 3.464863 10.531727 7.699152 48 H 6.029787 6.830699 4.169720 11.309412 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550145 0.000000 14 C 4.755136 2.547508 1.559983 0.000000 15 C 5.826962 3.914086 2.550984 1.534589 0.000000 16 C 5.434827 2.956820 2.518863 1.506650 2.483362 17 C 7.216132 4.762576 4.810851 3.914174 4.677969 18 C 6.679938 4.355456 4.268884 3.669823 4.344521 19 C 10.412427 8.933026 8.937482 8.922830 9.255378 20 C 7.406603 5.333725 5.287483 4.936683 5.475792 21 C 8.395579 6.366468 6.524368 6.143406 6.765574 22 C 9.282180 7.446367 7.594301 7.342912 7.879936 23 C 9.283199 7.636356 7.628861 7.537184 7.918813 24 C 8.400522 6.804241 6.608358 6.600205 6.859807 25 C 7.416357 5.607127 5.351344 5.237278 5.549130 26 C 3.205051 2.506500 1.523989 2.531164 3.006682 27 C 3.591341 3.568493 2.536906 3.623829 3.675714 28 C 4.220110 4.698523 3.806954 4.769014 4.684300 29 C 4.521514 5.054152 4.348048 5.121371 5.137969 30 C 4.215627 4.367805 3.843125 4.414514 4.680407 31 C 3.560057 3.090529 2.553854 3.112224 3.643881 32 H 3.132314 4.460523 5.181541 6.618162 7.567673 33 H 1.081516 2.857155 3.536845 4.810821 5.839699 34 H 4.344987 2.644030 1.931056 2.511132 3.073746 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138833 5.719233 5.868830 4.950113 5.679100 37 H 8.631057 6.513478 6.807152 6.304111 7.042807 38 H 10.121060 8.306004 8.554361 8.274366 8.861071 39 H 8.655344 7.268873 6.957669 7.080552 7.202538 40 H 6.863034 5.126758 4.639480 4.612940 4.771904 41 H 3.903425 3.820201 2.739497 3.875165 3.819336 42 H 5.345154 6.099150 5.430978 6.173196 6.107124 43 H 4.869474 5.044344 4.688181 5.085113 5.397608 44 H 2.736874 1.091228 2.188883 2.811072 4.234808 45 H 3.312195 1.091452 2.178620 2.765186 4.188676 46 H 6.000132 4.197923 2.769656 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239839 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501950 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236403 5.759129 10.320606 6.778021 27 C 4.886954 7.253009 6.586173 10.598134 7.418828 28 C 6.137008 8.538144 7.936202 11.945573 8.800206 29 C 6.574822 8.974274 8.560965 12.969359 9.574442 30 C 5.854366 8.178980 7.946971 12.751153 9.092725 31 C 4.506405 6.813600 6.585584 11.491138 7.752207 32 H 6.800953 8.037797 7.141590 9.013360 7.249243 33 H 5.688448 7.594447 7.199038 11.309698 8.077201 34 H 2.491257 4.247039 3.231130 7.128120 3.831410 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735065 2.724641 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673398 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776130 4.027193 2.685654 4.597741 2.150616 41 H 4.925262 7.181241 6.338296 9.865976 6.985612 42 H 7.639988 10.041024 9.639102 13.994542 10.647897 43 H 6.488039 8.719372 8.630784 13.625222 9.850589 44 H 3.343498 5.070241 4.941661 9.816827 6.063086 45 H 2.571175 3.922995 3.505253 8.052832 4.428924 46 H 2.756834 4.791375 4.174456 8.554518 5.069081 47 H 2.695187 4.494787 4.396059 9.427250 5.581499 48 H 3.437663 5.711769 5.399372 10.229831 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038550 9.087106 9.049371 7.956409 6.741345 27 C 8.739947 9.658227 9.424156 8.217692 7.125137 28 C 10.121845 11.044146 10.792493 9.567730 8.495598 29 C 10.855156 11.876522 11.753646 10.587229 9.434984 30 C 10.305358 11.424064 11.462452 10.392189 9.154368 31 C 8.942301 10.082120 10.176094 9.154733 7.887657 32 H 8.048630 8.503697 8.213318 7.426190 6.909774 33 H 9.089044 10.063286 10.127710 9.232989 8.166712 34 H 5.156342 6.042671 5.873917 4.757749 3.575213 35 H 6.798051 8.069639 8.394677 7.545851 6.169769 36 H 2.924918 4.245388 5.261085 5.279706 4.283407 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131633 8.763874 7.502323 6.511005 42 H 11.934484 12.946268 12.797306 11.611537 10.479495 43 H 11.012999 12.183753 12.307882 11.286789 10.016964 44 H 7.009464 8.170203 8.489767 7.732959 6.498177 45 H 5.364075 6.455511 6.741304 6.028921 4.846380 46 H 6.425899 7.411588 7.280934 6.125781 4.894349 47 H 6.780932 7.934566 8.076236 7.110934 5.798668 48 H 7.825973 8.926856 8.916383 7.805787 6.523912 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535166 5.465456 6.248036 7.018912 7.073683 33 H 3.043386 3.535408 3.903445 3.882100 3.429771 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287442 8.326981 9.605654 10.008375 9.166596 37 H 8.326548 9.166704 10.530602 11.147782 10.474275 38 H 10.060948 10.677069 12.063197 12.864151 12.365076 39 H 8.193286 8.272395 9.574383 10.688343 10.633553 40 H 5.932018 6.200023 7.550988 8.542357 8.354833 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916490 4.968062 4.034077 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347707 3.694709 4.801068 5.517388 5.290654 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667944 3.178253 3.939116 4.281684 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972787 4.165045 0.000000 34 H 4.434556 4.961668 4.921652 0.000000 35 H 2.796338 7.125309 4.721915 3.516438 0.000000 36 H 7.805341 8.858829 8.519222 5.287650 5.201735 37 H 9.092716 8.513561 9.254378 5.685299 6.805149 38 H 11.009557 9.271967 10.903661 7.066649 8.938745 39 H 9.468687 7.461764 9.518607 5.038148 8.088731 40 H 7.144363 6.516271 7.579610 2.784550 5.628416 41 H 3.371822 5.125758 4.123353 3.185475 4.516190 42 H 3.388288 7.777650 4.644106 6.937028 6.028227 43 H 2.134511 7.867194 3.944002 6.556891 4.533774 44 H 2.798989 5.164916 2.695700 3.630444 2.580866 45 H 4.098879 4.603507 3.799225 2.525210 3.094375 46 H 4.288894 7.318329 6.175747 2.625885 3.062902 47 H 4.442382 8.544994 6.759642 3.896198 2.514976 48 H 3.112246 7.776657 5.646723 3.726855 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305002 0.000000 38 H 4.709305 2.464329 0.000000 39 H 6.294104 4.960020 4.302057 0.000000 40 H 4.753324 4.298055 4.959663 2.479334 0.000000 41 H 8.258015 8.867464 10.173466 7.452287 5.538356 42 H 11.070583 12.230870 13.938224 11.673679 9.567552 43 H 9.655067 11.096174 13.091521 11.582437 9.261769 44 H 5.956393 7.008738 8.972752 8.261453 6.070534 45 H 4.828854 5.473639 7.276925 6.600839 4.537990 46 H 5.804522 6.861498 8.438858 6.353939 4.009624 47 H 5.388492 6.969276 8.867955 7.527701 5.133071 48 H 6.710684 8.105675 9.918602 8.071387 5.681047 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965341 4.505845 0.000000 45 H 4.552380 7.168955 6.066300 1.778140 0.000000 46 H 3.523196 6.480486 6.127446 4.755514 4.377114 47 H 4.896290 6.911280 6.020665 4.916139 4.848290 48 H 3.518218 5.184324 4.622891 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992161619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000003 -0.000016 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 413. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 413. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2289 268. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000337 -0.000002981 -0.000001439 2 9 -0.000000821 -0.000001398 -0.000000268 3 9 0.000001252 0.000002989 0.000000805 4 8 0.000000471 0.000000718 0.000000274 5 7 -0.000002145 0.000001189 0.000000665 6 7 -0.000001804 0.000001292 0.000001500 7 7 -0.000003246 0.000002345 0.000002002 8 7 0.000000541 -0.000000994 -0.000000530 9 7 0.000001175 0.000001238 0.000000082 10 6 -0.000002664 0.000002160 0.000001573 11 6 -0.000002479 0.000001148 0.000001138 12 6 -0.000001692 -0.000000828 0.000000211 13 6 -0.000000274 0.000000487 -0.000000112 14 6 0.000000732 -0.000001203 -0.000000535 15 6 0.000002028 -0.000000796 -0.000000836 16 6 0.000000102 -0.000001469 -0.000001006 17 6 0.000000222 -0.000002705 -0.000001236 18 6 0.000000456 -0.000001710 -0.000000407 19 6 0.000001418 0.000000621 0.000000203 20 6 0.000000685 -0.000000971 -0.000000548 21 6 0.000000249 -0.000001453 -0.000000994 22 6 0.000000553 -0.000000986 -0.000000551 23 6 0.000000645 0.000000309 -0.000000296 24 6 0.000001340 0.000000648 -0.000000046 25 6 0.000000977 0.000000184 -0.000000176 26 6 0.000000048 0.000000321 0.000000157 27 6 0.000000634 0.000001571 0.000000355 28 6 0.000000260 0.000001912 0.000001095 29 6 0.000000330 0.000001222 0.000000264 30 6 -0.000000395 0.000000150 0.000000113 31 6 -0.000000694 -0.000000265 0.000000459 32 1 -0.000002900 0.000003029 0.000002092 33 1 -0.000002560 0.000000826 0.000001185 34 1 0.000000511 0.000000565 0.000000083 35 1 0.000000108 -0.000001729 -0.000000836 36 1 0.000000071 -0.000003393 -0.000001419 37 1 -0.000000310 -0.000002277 -0.000000897 38 1 0.000000073 -0.000001335 -0.000000572 39 1 0.000001829 0.000001516 0.000000155 40 1 0.000001516 0.000000533 -0.000000258 41 1 0.000000861 0.000002161 0.000000568 42 1 0.000000131 0.000001597 0.000000631 43 1 -0.000000843 -0.000000418 0.000000031 44 1 -0.000001885 -0.000000830 0.000000041 45 1 -0.000001458 -0.000000521 0.000000256 46 1 0.000002284 -0.000000181 -0.000000784 47 1 0.000002302 -0.000001673 -0.000001379 48 1 0.000002029 -0.000000613 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000128 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.14D-11 DEPred=-2.37D-11 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.41928459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28823 0.71177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 0.00000 -0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 0.00000 1.90662 A26 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 -0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 0.00000 2.13679 A41 2.15832 0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09143 0.00000 -0.00000 0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08671 0.00000 -0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 0.00000 -0.00000 0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 -0.00000 0.00000 2.10649 A67 2.12957 -0.00000 -0.00000 0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 A69 2.08794 -0.00000 -0.00000 0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 -0.00000 0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A72 2.06809 -0.00000 -0.00000 0.00000 -0.00000 2.06809 A73 2.07374 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0.00000 -0.88609 D7 -2.98415 -0.00000 0.00001 -0.00000 0.00000 -2.98415 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 -0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D12 -3.07900 -0.00000 -0.00000 -0.00000 -0.00000 -3.07900 D13 0.07113 -0.00000 -0.00000 -0.00000 -0.00000 0.07113 D14 -1.57313 -0.00000 0.00000 0.00000 0.00001 -1.57312 D15 2.57186 -0.00000 0.00001 0.00000 0.00001 2.57187 D16 0.51912 0.00000 0.00001 0.00000 0.00001 0.51913 D17 1.49139 0.00000 0.00000 0.00000 0.00001 1.49140 D18 -0.64680 0.00000 0.00001 0.00000 0.00001 -0.64679 D19 -2.69954 0.00000 0.00001 0.00000 0.00001 -2.69953 D20 -0.00320 0.00000 0.00000 -0.00000 0.00000 -0.00320 D21 3.13164 -0.00000 -0.00000 0.00000 -0.00000 3.13164 D22 -0.00114 -0.00000 -0.00000 0.00000 -0.00000 -0.00114 D23 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 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-0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.892072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.946522 6.664026 2 9 0 -2.012785 10.802625 2.890061 3 9 0 2.348994 9.531859 -0.058551 4 8 0 1.107086 8.410645 4.440560 5 7 0 1.134649 11.169489 5.058017 6 7 0 2.181899 10.899882 5.862981 7 7 0 2.704161 12.552651 4.414228 8 7 0 -0.482826 7.355913 6.490466 9 7 0 3.712393 4.226322 12.040522 10 6 0 3.095859 11.753457 5.441920 11 6 0 1.464721 12.150898 4.199213 12 6 0 -0.086667 10.392504 5.137516 13 6 0 -0.045094 9.172604 4.181973 14 6 0 -1.330092 8.307374 4.365557 15 6 0 -1.303021 7.078771 3.446446 16 6 0 -1.462948 7.860289 5.798198 17 6 0 -2.194775 7.255457 8.035237 18 6 0 -0.875929 7.013141 7.769423 19 6 0 2.938010 4.699488 11.321371 20 6 0 0.107562 6.424892 8.696867 21 6 0 -0.142888 6.373015 10.074339 22 6 0 0.779666 5.805107 10.938676 23 6 0 1.975806 5.286769 10.428239 24 6 0 2.242417 5.340804 9.055907 25 6 0 1.310253 5.907797 8.199579 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174495 9.354240 1.964879 28 6 0 1.264610 9.844106 0.671039 29 6 0 0.284940 10.642503 0.103248 30 6 0 -0.831515 10.958372 0.871054 31 6 0 -0.921439 10.467662 2.162812 32 1 0 4.075732 11.805758 5.894764 33 1 0 0.778458 12.534914 3.456750 34 1 0 0.975855 7.977035 5.303247 35 1 0 -2.195564 8.927411 4.118245 36 1 0 -2.751328 7.050710 8.937702 37 1 0 -1.056936 6.793892 10.479189 38 1 0 0.584556 5.768065 12.004346 39 1 0 3.171459 4.937922 8.668707 40 1 0 1.505904 5.947201 7.134306 41 1 0 1.965227 8.737805 2.372440 42 1 0 0.398076 11.004586 -0.911451 43 1 0 -1.631136 11.579044 0.484331 44 1 0 -0.934608 11.038094 4.903024 45 1 0 -0.171759 10.052256 6.171081 46 1 0 -0.414820 6.478780 3.655074 47 1 0 -2.190644 6.464202 3.610632 48 1 0 -1.282567 7.385413 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827345 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455130 3.839397 5.507788 2.827230 0.000000 6 N 5.986249 5.142285 6.079799 3.061830 1.348105 7 N 7.641730 5.256925 5.408982 4.439319 2.188829 8 N 2.555538 5.213782 7.459462 2.800428 4.383092 9 N 9.343929 12.639477 13.281384 9.058455 10.178787 10 C 7.259302 5.789155 5.979004 4.016507 2.082005 11 C 6.584665 3.952818 5.076402 3.765055 1.345234 12 C 4.072716 2.988175 5.802781 2.416310 1.449703 13 C 4.022277 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723133 3.831503 5.624932 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271555 17 C 1.717015 6.252069 9.557053 5.015820 5.938733 18 C 2.539577 6.281784 8.832963 4.119064 5.354379 19 C 8.188857 11.525869 12.377455 8.029354 9.183824 20 C 3.984578 7.574921 9.556914 4.801917 6.066905 21 C 4.696791 8.644757 10.902442 6.119954 7.057036 22 C 6.071796 9.876901 11.717102 7.008676 7.967732 23 C 6.755482 10.156656 11.319577 6.809227 8.009571 24 C 6.293522 9.271240 10.032430 5.658120 7.154288 25 C 4.977549 7.949396 9.077969 4.520591 6.130713 26 C 5.240608 2.369373 3.620390 2.355542 2.962333 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575643 4.072362 1.343759 4.035953 4.584660 29 C 7.801408 3.615453 2.349474 4.946654 5.054647 30 C 6.868295 2.344365 3.607594 4.794837 4.630446 31 C 5.548470 1.353561 4.062746 3.678909 3.619706 32 H 8.064169 6.863276 6.602590 4.738602 3.123292 33 H 6.733448 3.333617 4.882854 4.252701 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205794 35 H 2.834127 2.249060 6.201934 3.358337 4.123154 36 H 2.452944 7.155157 10.634940 6.079561 6.864190 37 H 4.417866 8.635881 11.407926 6.615279 7.303286 38 H 6.771312 10.731411 12.759031 8.029142 8.816432 39 H 7.120634 9.729537 9.896754 5.847963 7.484524 40 H 4.918392 7.346423 8.080704 3.672040 5.632148 41 H 6.582734 4.511761 2.586023 2.262866 3.716889 42 H 8.833867 4.506055 2.588907 5.989595 6.016999 43 H 7.290954 2.556563 4.508561 5.760934 5.360588 44 H 4.095581 2.295634 6.137427 3.359446 2.079209 45 H 3.531116 3.836343 6.740425 2.706480 2.047883 46 H 4.207359 4.672727 5.545356 2.581722 5.135353 47 H 3.480977 4.401451 6.594068 3.918220 5.940726 48 H 4.619061 3.528797 4.881747 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478194 6.440011 0.000000 9 N 9.221758 11.335989 7.628717 0.000000 10 C 1.319548 1.359518 5.765833 10.028929 0.000000 11 C 2.201706 1.320549 5.659917 11.372645 2.088753 12 C 2.435184 3.602513 3.347880 10.005306 3.474669 13 C 3.281582 4.363149 2.970037 10.017046 4.256038 14 C 4.614917 5.856615 2.477574 10.049215 5.711662 15 C 5.708345 6.852553 3.164741 10.351280 6.721961 16 C 4.746391 6.426386 1.301641 8.885746 6.005532 17 C 6.095556 8.072890 2.308068 7.753231 7.412699 18 C 5.300149 7.400037 1.381214 6.860127 6.607796 19 C 8.295216 10.461142 6.488171 1.157900 9.184299 20 C 5.688525 7.914086 2.466488 5.385958 6.922297 21 C 6.605505 8.850449 3.731728 4.830876 7.803714 22 C 7.327050 9.581307 4.877033 3.508207 8.423891 23 C 7.238169 9.460014 5.082547 2.596101 8.242327 24 C 6.411067 8.588896 4.250776 3.508679 7.410222 25 C 5.580355 7.773413 2.869362 4.832234 6.705581 26 C 3.969617 4.256902 4.434586 11.373172 4.567134 27 C 4.312664 4.309179 5.217371 11.586848 4.640872 28 C 5.377021 4.839421 6.565849 12.915738 5.455310 29 C 6.069533 5.299608 7.224105 13.979031 6.134893 30 C 5.831245 5.253267 6.684092 13.810308 6.078589 31 C 4.848585 4.749845 5.348267 12.569641 5.342705 32 H 2.099577 2.151986 6.398158 9.764743 1.080719 33 H 3.230004 2.150677 6.133215 12.301293 3.149908 34 H 3.211056 4.971284 1.980664 8.182137 4.333014 35 H 5.108515 6.102235 3.321221 10.943796 6.143110 36 H 6.971855 8.971930 3.350852 7.706124 8.278038 37 H 6.975570 9.170218 4.068830 5.637081 8.198601 38 H 8.161091 10.398713 5.836389 3.487354 9.230221 39 H 6.663054 8.735162 4.893385 3.488283 7.541180 40 H 5.157740 7.243384 2.520724 5.648095 6.253378 41 H 4.111618 4.389530 4.986054 10.811008 4.449067 42 H 7.006135 6.006446 8.299228 14.989435 6.942922 43 H 6.627999 5.931846 7.431494 14.702427 6.852196 44 H 3.263929 3.971579 4.035163 10.905904 4.128779 45 H 2.520536 4.196359 2.732954 9.136656 3.755408 46 H 5.582468 6.869954 2.968743 9.613698 6.583305 47 H 6.623252 7.853286 3.464857 10.531714 7.699153 48 H 6.029778 6.830698 4.169712 11.309396 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483362 17 C 7.216116 4.762560 4.810845 3.914174 4.677975 18 C 6.679939 4.355452 4.268883 3.669823 4.344519 19 C 10.412455 8.933038 8.937488 8.922829 9.255365 20 C 7.406613 5.333728 5.287485 4.936682 5.475785 21 C 8.395561 6.366449 6.524358 6.143402 6.765572 22 C 9.282172 7.446355 7.594294 7.342908 7.879931 23 C 9.283223 7.636365 7.628866 7.537182 7.918801 24 C 8.400575 6.804270 6.608376 6.600207 6.859789 25 C 7.416407 5.607157 5.351363 5.237280 5.549113 26 C 3.205052 2.506499 1.523988 2.531164 3.006684 27 C 3.591347 3.568493 2.536906 3.623829 3.675716 28 C 4.220113 4.698522 3.806954 4.769014 4.684303 29 C 4.521512 5.054151 4.348047 5.121370 5.137974 30 C 4.215621 4.367803 3.843124 4.414513 4.680413 31 C 3.560052 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536851 4.810822 5.839705 34 H 4.344998 2.644032 1.931056 2.511130 3.073738 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138812 5.719215 5.868824 4.950113 5.679108 37 H 8.631011 6.513440 6.807130 6.304104 7.042811 38 H 10.121034 8.305982 8.554348 8.274361 8.861069 39 H 8.655423 7.268917 6.957696 7.080555 7.202515 40 H 6.863113 5.126809 4.639514 4.612944 4.771879 41 H 3.903435 3.820201 2.739498 3.875166 3.819336 42 H 5.345152 6.099149 5.430978 6.173195 6.107129 43 H 4.869465 5.044342 4.688180 5.085113 5.397614 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188676 46 H 6.000140 4.197923 2.769659 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155658 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236398 5.759128 10.320612 6.778024 27 C 4.886955 7.253008 6.586175 10.598143 7.418833 28 C 6.137008 8.538142 7.936203 11.945583 8.800210 29 C 6.574821 8.974270 8.560964 12.969367 9.574445 30 C 5.854364 8.178972 7.946969 12.751160 9.092725 31 C 4.506402 6.813592 6.585581 11.491144 7.752207 32 H 6.800957 8.037793 7.141600 9.013409 7.249266 33 H 5.688444 7.594427 7.199036 11.309723 8.077208 34 H 2.491257 4.247039 3.231132 7.128126 3.831414 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735072 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776132 4.027187 2.685652 4.597742 2.150615 41 H 4.925265 7.181243 6.338300 9.865986 6.985618 42 H 7.639987 10.041020 9.639102 13.994551 10.647900 43 H 6.488035 8.719362 8.630780 13.625227 9.850589 44 H 3.343490 5.070220 4.941653 9.816836 6.063085 45 H 2.571173 3.922978 3.505249 8.052842 4.428926 46 H 2.756832 4.791378 4.174449 8.554499 5.069069 47 H 2.695190 4.494801 4.396061 9.427238 5.581495 48 H 3.437664 5.711775 5.399369 10.229816 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038541 9.087099 9.049376 7.956427 6.741363 27 C 8.739939 9.658222 9.424164 8.217712 7.125158 28 C 10.121837 11.044141 10.792501 9.567751 8.495618 29 C 10.855147 11.876516 11.753652 10.587248 9.435002 30 C 10.305346 11.424056 11.462457 10.392206 9.154384 31 C 8.942290 10.082111 10.176098 9.154748 7.887672 32 H 8.048621 8.503699 8.213361 7.426270 6.909847 33 H 9.089024 10.063275 10.127729 9.233036 8.166756 34 H 5.156334 6.042666 5.873923 4.757767 3.575235 35 H 6.798049 8.069638 8.394678 7.545855 6.169773 36 H 2.924923 4.245391 5.261083 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328003 9.131630 8.763884 7.502345 6.511028 42 H 11.934475 12.946262 12.797313 11.611557 10.479513 43 H 11.012987 12.183745 12.307886 11.286805 10.016978 44 H 7.009443 8.170189 8.489774 7.732984 6.498201 45 H 5.364054 6.455497 6.741312 6.028950 4.846411 46 H 6.425893 7.411578 7.280916 6.125756 4.894325 47 H 6.780939 7.934569 8.076226 7.110912 5.798646 48 H 7.825970 8.926850 8.916370 7.805768 6.523895 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535158 5.465446 6.248023 7.018897 7.073669 33 H 3.043393 3.535422 3.903458 3.882107 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287437 8.326979 9.605651 10.008370 9.166587 37 H 8.326527 9.166686 10.530583 11.147761 10.474252 38 H 10.060935 10.677058 12.063185 12.864138 12.365061 39 H 8.193314 8.272426 9.574415 10.688373 10.633579 40 H 5.932050 6.200058 7.551021 8.542388 8.354860 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347716 3.694719 4.801080 5.517401 5.290666 47 H 4.007778 4.731277 5.657185 5.990697 5.435999 48 H 2.667944 3.178249 3.939114 4.281688 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378846 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961678 4.921664 0.000000 35 H 2.796335 7.125310 4.721912 3.516438 0.000000 36 H 7.805331 8.858820 8.519197 5.287648 5.201735 37 H 9.092693 8.513520 9.254331 5.685282 6.805143 38 H 11.009543 9.271948 10.903634 7.066639 8.938743 39 H 9.468712 7.461879 9.518678 5.038175 8.088737 40 H 7.144391 6.516376 7.579680 2.784592 5.628422 41 H 3.371822 5.125752 4.123370 3.185477 4.516189 42 H 3.388289 7.777634 4.644112 6.937029 6.028223 43 H 2.134511 7.867180 3.943995 6.556891 4.533769 44 H 2.798987 5.164916 2.695695 3.630445 2.580867 45 H 4.098879 4.603509 3.799223 2.525212 3.094382 46 H 4.288904 7.318330 6.175759 2.625875 3.062902 47 H 4.442382 8.544995 6.759644 3.896194 2.514974 48 H 3.112253 7.776648 5.646730 3.726843 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867448 10.173457 7.452321 5.538395 42 H 11.070578 12.230849 13.938211 11.673710 9.567583 43 H 9.655056 11.096150 13.091505 11.582462 9.261795 44 H 5.956369 7.008696 8.972728 8.261492 6.070577 45 H 4.828835 5.473597 7.276900 6.600883 4.538042 46 H 5.804527 6.861497 8.438851 6.353909 4.009590 47 H 5.388509 6.969294 8.867964 7.527670 5.133034 48 H 6.710693 8.105677 9.918598 8.071363 5.681024 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523204 6.480500 6.127457 4.755513 4.377111 47 H 4.896290 6.911280 6.020666 4.916136 4.848292 48 H 3.518210 5.184328 4.622902 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991158400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000006 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2724 2708. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000003063 -0.000001255 2 9 -0.000001023 -0.000001312 -0.000000242 3 9 0.000001067 0.000002997 0.000000966 4 8 0.000000464 0.000000881 0.000000259 5 7 -0.000002095 0.000000650 0.000000974 6 7 -0.000002165 0.000001510 0.000001214 7 7 -0.000002871 0.000002168 0.000001815 8 7 0.000000627 -0.000000864 -0.000000635 9 7 0.000001251 0.000001248 0.000000116 10 6 -0.000002674 0.000002329 0.000001675 11 6 -0.000002568 0.000001272 0.000001319 12 6 -0.000001375 -0.000000212 0.000000302 13 6 -0.000000110 -0.000000065 0.000000033 14 6 0.000000545 -0.000001102 -0.000000636 15 6 0.000001896 -0.000000873 -0.000000913 16 6 0.000000523 -0.000001605 -0.000000729 17 6 0.000000104 -0.000002720 -0.000001187 18 6 0.000000420 -0.000001542 -0.000000842 19 6 0.000001206 0.000000685 0.000000069 20 6 0.000000635 -0.000000987 -0.000000562 21 6 0.000000163 -0.000001535 -0.000000651 22 6 0.000000249 -0.000000932 -0.000000489 23 6 0.000000947 0.000000180 -0.000000254 24 6 0.000001417 0.000000744 -0.000000148 25 6 0.000001232 0.000000169 -0.000000309 26 6 -0.000000041 0.000000444 0.000000201 27 6 0.000000535 0.000001524 0.000000511 28 6 0.000000602 0.000001948 0.000000558 29 6 0.000000076 0.000001254 0.000000535 30 6 -0.000000415 0.000000129 0.000000203 31 6 -0.000000418 -0.000000240 -0.000000068 32 1 -0.000002884 0.000002993 0.000002095 33 1 -0.000002669 0.000000873 0.000001088 34 1 0.000000504 0.000000574 0.000000087 35 1 0.000000137 -0.000001780 -0.000000784 36 1 0.000000005 -0.000003402 -0.000001442 37 1 -0.000000317 -0.000002397 -0.000000908 38 1 0.000000002 -0.000001398 -0.000000571 39 1 0.000001876 0.000001603 0.000000136 40 1 0.000001566 0.000000588 -0.000000202 41 1 0.000000910 0.000002082 0.000000626 42 1 0.000000167 0.000001586 0.000000624 43 1 -0.000000786 -0.000000436 0.000000057 44 1 -0.000001901 -0.000000914 0.000000159 45 1 -0.000001528 -0.000000610 0.000000183 46 1 0.000002329 -0.000000189 -0.000000754 47 1 0.000002357 -0.000001652 -0.000001378 48 1 0.000002012 -0.000000601 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000046 Search for a local minimum. Step number 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= 6.37D-12 DEPred=-6.89D-11 R=-9.24D-02 Trust test=-9.24D-02 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.35332062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71398 0.28602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 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0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 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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=-8.518961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.946513 6.664023 2 9 0 -2.012784 10.802629 2.890062 3 9 0 2.348990 9.531856 -0.058553 4 8 0 1.107084 8.410642 4.440559 5 7 0 1.134653 11.169484 5.058018 6 7 0 2.181901 10.899875 5.862984 7 7 0 2.704171 12.552641 4.414230 8 7 0 -0.482827 7.355916 6.490466 9 7 0 3.712398 4.226336 12.040525 10 6 0 3.095865 11.753446 5.441923 11 6 0 1.464730 12.150892 4.199215 12 6 0 -0.086665 10.392503 5.137516 13 6 0 -0.045096 9.172604 4.181972 14 6 0 -1.330095 8.307376 4.365558 15 6 0 -1.303028 7.078774 3.446444 16 6 0 -1.462950 7.860289 5.798197 17 6 0 -2.194778 7.255448 8.035234 18 6 0 -0.875930 7.013139 7.769421 19 6 0 2.938014 4.699499 11.321373 20 6 0 0.107562 6.424893 8.696867 21 6 0 -0.142894 6.373006 10.074337 22 6 0 0.779662 5.805102 10.938675 23 6 0 1.975809 5.286776 10.428239 24 6 0 2.242424 5.340821 9.055909 25 6 0 1.310259 5.907811 8.199580 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174492 9.354238 1.964878 28 6 0 1.264607 9.844104 0.671037 29 6 0 0.284938 10.642504 0.103248 30 6 0 -0.831515 10.958375 0.871055 31 6 0 -0.921439 10.467665 2.162813 32 1 0 4.075737 11.805743 5.894768 33 1 0 0.778468 12.534910 3.456751 34 1 0 0.975852 7.977033 5.303246 35 1 0 -2.195565 8.927415 4.118247 36 1 0 -2.751332 7.050698 8.937697 37 1 0 -1.056947 6.793874 10.479186 38 1 0 0.584548 5.768052 12.004344 39 1 0 3.171472 4.937950 8.668711 40 1 0 1.505914 5.947223 7.134309 41 1 0 1.965223 8.737801 2.372438 42 1 0 0.398075 11.004587 -0.911451 43 1 0 -1.631135 11.579049 0.484333 44 1 0 -0.934604 11.038096 4.903024 45 1 0 -0.171759 10.052255 6.171081 46 1 0 -0.414827 6.478781 3.655070 47 1 0 -2.190652 6.464206 3.610631 48 1 0 -1.282576 7.385417 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827350 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455138 3.839398 5.507789 2.827229 0.000000 6 N 5.986254 5.142286 6.079803 3.061830 1.348105 7 N 7.641738 5.256928 5.408982 4.439317 2.188829 8 N 2.555538 5.213781 7.459461 2.800426 4.383088 9 N 9.343929 12.639474 13.281382 9.058453 10.178775 10 C 7.259308 5.789157 5.979007 4.016506 2.082005 11 C 6.584673 3.952821 5.076402 3.765053 1.345234 12 C 4.072724 2.988175 5.802781 2.416310 1.449703 13 C 4.022280 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723128 3.831502 5.624931 2.927588 5.027263 16 C 1.734242 4.173360 7.185162 2.958233 4.271555 17 C 1.717015 6.252072 9.557053 5.015821 5.938738 18 C 2.539577 6.281784 8.832963 4.119064 5.354377 19 C 8.188857 11.525866 12.377453 8.029352 9.183813 20 C 3.984578 7.574920 9.556913 4.801916 6.066900 21 C 4.696791 8.644759 10.902444 6.119956 7.057038 22 C 6.071796 9.876902 11.717103 7.008677 7.967731 23 C 6.755482 10.156654 11.319575 6.809225 8.009561 24 C 6.293523 9.271235 10.032425 5.658114 7.154271 25 C 4.977550 7.949392 9.077964 4.520585 6.130697 26 C 5.240611 2.369373 3.620390 2.355542 2.962334 27 C 6.417435 3.621123 2.346331 2.650266 3.586673 28 C 7.575645 4.072362 1.343759 4.035953 4.584662 29 C 7.801410 3.615453 2.349474 4.946654 5.054648 30 C 6.868298 2.344365 3.607595 4.794837 4.630448 31 C 5.548473 1.353561 4.062747 3.678909 3.619707 32 H 8.064174 6.863278 6.602595 4.738601 3.123292 33 H 6.733458 3.333620 4.882851 4.252699 2.134318 34 H 4.167510 4.768584 5.749076 0.974407 3.205791 35 H 2.834128 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155161 10.634940 6.079562 6.864196 37 H 4.417866 8.635886 11.407931 6.615284 7.303296 38 H 6.771312 10.731413 12.759034 8.029145 8.816434 39 H 7.120634 9.729530 9.896746 5.847954 7.484501 40 H 4.918393 7.346417 8.080695 3.672028 5.632125 41 H 6.582735 4.511761 2.586023 2.262866 3.716890 42 H 8.833869 4.506055 2.588908 5.989595 6.017001 43 H 7.290957 2.556563 4.508561 5.760934 5.360590 44 H 4.095592 2.295633 6.137426 3.359446 2.079209 45 H 3.531123 3.836342 6.740425 2.706480 2.047883 46 H 4.207354 4.672726 5.545353 2.581723 5.135353 47 H 3.480968 4.401451 6.594068 3.918220 5.940726 48 H 4.619056 3.528795 4.881747 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478187 6.440005 0.000000 9 N 9.221743 11.335971 7.628718 0.000000 10 C 1.319548 1.359518 5.765826 10.028910 0.000000 11 C 2.201706 1.320549 5.659912 11.372631 2.088753 12 C 2.435184 3.602513 3.347877 10.005300 3.474669 13 C 3.281582 4.363148 2.970035 10.017044 4.256038 14 C 4.614916 5.856615 2.477574 10.049215 5.711662 15 C 5.708345 6.852552 3.164744 10.351286 6.721960 16 C 4.746390 6.426385 1.301641 8.885746 6.005531 17 C 6.095559 8.072894 2.308068 7.753232 7.412702 18 C 5.300146 7.400034 1.381214 6.860128 6.607792 19 C 8.295201 10.461125 6.488171 1.157900 9.184281 20 C 5.688517 7.914079 2.466488 5.385958 6.922289 21 C 6.605506 8.850450 3.731728 4.830876 7.803714 22 C 7.327047 9.581304 4.877034 3.508207 8.423887 23 C 7.238156 9.460000 5.082547 2.596101 8.242311 24 C 6.411045 8.588872 4.250776 3.508679 7.410196 25 C 5.580335 7.773392 2.869361 4.832234 6.705558 26 C 3.969619 4.256903 4.434585 11.373169 4.567136 27 C 4.312667 4.309179 5.217370 11.586846 4.640874 28 C 5.377024 4.839422 6.565848 12.915736 5.455313 29 C 6.069536 5.299611 7.224104 13.979029 6.134896 30 C 5.831248 5.253270 6.684091 13.810305 6.078593 31 C 4.848587 4.749848 5.348266 12.569639 5.342708 32 H 2.099577 2.151986 6.398151 9.764719 1.080719 33 H 3.230004 2.150677 6.133211 12.301281 3.149908 34 H 3.211053 4.971279 1.980663 8.182135 4.333010 35 H 5.108514 6.102236 3.321220 10.943795 6.143110 36 H 6.971859 8.971936 3.350852 7.706125 8.278043 37 H 6.975578 9.170228 4.068831 5.637081 8.198610 38 H 8.161093 10.398714 5.836390 3.487354 9.230223 39 H 6.663025 8.735130 4.893384 3.488284 7.541145 40 H 5.157711 7.243355 2.520723 5.648095 6.253346 41 H 4.111621 4.389529 4.986052 10.811006 4.449068 42 H 7.006138 6.006449 8.299227 14.989433 6.942926 43 H 6.628002 5.931850 7.431494 14.702424 6.852199 44 H 3.263929 3.971580 4.035162 10.905898 4.128779 45 H 2.520535 4.196359 2.732950 9.136650 3.755408 46 H 5.582468 6.869952 2.968748 9.613706 6.583304 47 H 6.623252 7.853286 3.464861 10.531722 7.699152 48 H 6.029780 6.830698 4.169715 11.309403 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216122 4.762565 4.810847 3.914174 4.677973 18 C 6.679938 4.355452 4.268883 3.669823 4.344520 19 C 10.412442 8.933032 8.937486 8.922830 9.255371 20 C 7.406607 5.333725 5.287484 4.936682 5.475788 21 C 8.395563 6.366453 6.524360 6.143403 6.765574 22 C 9.282170 7.446356 7.594295 7.342909 7.879934 23 C 9.283212 7.636360 7.628864 7.537183 7.918806 24 C 8.400556 6.804259 6.608371 6.600207 6.859796 25 C 7.416390 5.607146 5.351358 5.237280 5.549119 26 C 3.205053 2.506499 1.523988 2.531164 3.006684 27 C 3.591346 3.568493 2.536906 3.623829 3.675715 28 C 4.220113 4.698522 3.806954 4.769014 4.684302 29 C 4.521513 5.054151 4.348047 5.121370 5.137973 30 C 4.215624 4.367803 3.843124 4.414513 4.680412 31 C 3.560054 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536850 4.810823 5.839705 34 H 4.344995 2.644031 1.931056 2.511131 3.073740 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138819 5.719221 5.868826 4.950113 5.679105 37 H 8.631021 6.513449 6.807136 6.304105 7.042810 38 H 10.121037 8.305985 8.554351 8.274362 8.861071 39 H 8.655397 7.268902 6.957688 7.080555 7.202524 40 H 6.863088 5.126793 4.639505 4.612944 4.771888 41 H 3.903434 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107128 43 H 4.869468 5.044342 4.688180 5.085113 5.397613 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722257 1.400410 26 C 3.861040 6.236400 5.759128 10.320610 6.778023 27 C 4.886954 7.253008 6.586175 10.598141 7.418832 28 C 6.137008 8.538143 7.936203 11.945581 8.800210 29 C 6.574822 8.974271 8.560964 12.969365 9.574444 30 C 5.854364 8.178974 7.946969 12.751157 9.092725 31 C 4.506403 6.813594 6.585581 11.491141 7.752206 32 H 6.800955 8.037795 7.141596 9.013388 7.249256 33 H 5.688446 7.594434 7.199036 11.309712 8.077204 34 H 2.491257 4.247039 3.231132 7.128124 3.831413 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724640 4.588616 2.160761 38 H 6.861921 5.068613 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181243 6.338300 9.865984 6.985617 42 H 7.639987 10.041021 9.639102 13.994549 10.647899 43 H 6.488036 8.719365 8.630781 13.625225 9.850588 44 H 3.343493 5.070227 4.941655 9.816832 6.063084 45 H 2.571173 3.922984 3.505249 8.052837 4.428923 46 H 2.756832 4.791376 4.174451 8.554507 5.069074 47 H 2.695189 4.494797 4.396062 9.427245 5.581498 48 H 3.437663 5.711773 5.399370 10.229822 6.521302 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087100 9.049374 7.956422 6.741358 27 C 8.739941 9.658223 9.424162 8.217707 7.125153 28 C 10.121839 11.044143 10.792499 9.567746 8.495613 29 C 10.855149 11.876518 11.753650 10.587243 9.434998 30 C 10.305349 11.424057 11.462455 10.392201 9.154380 31 C 8.942292 10.082112 10.176096 9.154743 7.887667 32 H 8.048619 8.503693 8.213342 7.426241 6.909821 33 H 9.089027 10.063275 10.127720 9.233020 8.166742 34 H 5.156336 6.042667 5.873921 4.757762 3.575228 35 H 6.798049 8.069638 8.394678 7.545854 6.169772 36 H 2.924922 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131632 8.763882 7.502340 6.511022 42 H 11.934477 12.946263 12.797312 11.611552 10.479508 43 H 11.012989 12.183746 12.307884 11.286800 10.016974 44 H 7.009447 8.170191 8.489770 7.732975 6.498193 45 H 5.364057 6.455498 6.741307 6.028940 4.846400 46 H 6.425895 7.411582 7.280923 6.125765 4.894334 47 H 6.780939 7.934570 8.076232 7.110922 5.798656 48 H 7.825971 8.926853 8.916375 7.805775 6.523901 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465449 6.248027 7.018902 7.073673 33 H 3.043393 3.535420 3.903456 3.882107 3.429772 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742731 4.021998 4.969544 5.021419 4.065672 36 H 7.287439 8.326980 9.605652 10.008371 9.166589 37 H 8.326532 9.166691 10.530588 11.147766 10.474257 38 H 10.060937 10.677061 12.063188 12.864141 12.365064 39 H 8.193306 8.272418 9.574407 10.688366 10.633572 40 H 5.932041 6.200049 7.551013 8.542380 8.354853 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347714 3.694717 4.801078 5.517399 5.290664 47 H 4.007778 4.731277 5.657184 5.990697 5.435998 48 H 2.667943 3.178249 3.939114 4.281687 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961673 4.921661 0.000000 35 H 2.796335 7.125310 4.721914 3.516438 0.000000 36 H 7.805334 8.858823 8.519205 5.287649 5.201735 37 H 9.092698 8.513528 9.254342 5.685287 6.805144 38 H 11.009545 9.271948 10.903638 7.066641 8.938743 39 H 9.468705 7.461839 9.518655 5.038167 8.088735 40 H 7.144383 6.516342 7.579659 2.784580 5.628421 41 H 3.371822 5.125753 4.123367 3.185477 4.516189 42 H 3.388289 7.777639 4.644112 6.937029 6.028223 43 H 2.134511 7.867184 3.943998 6.556891 4.533770 44 H 2.798986 5.164916 2.695696 3.630444 2.580867 45 H 4.098878 4.603509 3.799223 2.525211 3.094380 46 H 4.288902 7.318329 6.175758 2.625878 3.062902 47 H 4.442382 8.544994 6.759645 3.896196 2.514974 48 H 3.112251 7.776650 5.646730 3.726846 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867453 10.173460 7.452313 5.538385 42 H 11.070579 12.230854 13.938214 11.673702 9.567575 43 H 9.655059 11.096155 13.091508 11.582455 9.261788 44 H 5.956378 7.008707 8.972732 8.261479 6.070564 45 H 4.828841 5.473606 7.276905 6.600868 4.538026 46 H 5.804524 6.861498 8.438854 6.353920 4.009602 47 H 5.388504 6.969291 8.867964 7.527682 5.133048 48 H 6.710690 8.105677 9.918600 8.071372 5.681032 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480497 6.127455 4.755514 4.377112 47 H 4.896290 6.911280 6.020665 4.916137 4.848291 48 H 3.518211 5.184327 4.622900 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991987592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000002 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2929 928. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000019 -0.000003007 -0.000001273 2 9 -0.000001007 -0.000001335 -0.000000265 3 9 0.000001082 0.000003007 0.000000953 4 8 0.000000454 0.000000889 0.000000264 5 7 -0.000002040 0.000000777 0.000000979 6 7 -0.000002137 0.000001404 0.000001107 7 7 -0.000002954 0.000002264 0.000001797 8 7 0.000000602 -0.000000975 -0.000000546 9 7 0.000001284 0.000001195 0.000000157 10 6 -0.000002692 0.000002293 0.000001807 11 6 -0.000002623 0.000001158 0.000001252 12 6 -0.000001380 -0.000000224 0.000000312 13 6 -0.000000076 -0.000000008 0.000000032 14 6 0.000000565 -0.000001118 -0.000000657 15 6 0.000001897 -0.000000875 -0.000000922 16 6 0.000000461 -0.000001598 -0.000000728 17 6 0.000000156 -0.000002711 -0.000001170 18 6 0.000000464 -0.000001525 -0.000000885 19 6 0.000001000 0.000000843 -0.000000137 20 6 0.000000605 -0.000000966 -0.000000585 21 6 0.000000181 -0.000001499 -0.000000655 22 6 0.000000433 -0.000000978 -0.000000517 23 6 0.000001010 0.000000125 -0.000000160 24 6 0.000001363 0.000000699 -0.000000020 25 6 0.000001246 0.000000122 -0.000000297 26 6 -0.000000009 0.000000443 0.000000174 27 6 0.000000532 0.000001536 0.000000502 28 6 0.000000586 0.000001928 0.000000615 29 6 0.000000094 0.000001256 0.000000504 30 6 -0.000000419 0.000000129 0.000000189 31 6 -0.000000445 -0.000000244 -0.000000003 32 1 -0.000002862 0.000003006 0.000002101 33 1 -0.000002632 0.000000865 0.000001114 34 1 0.000000508 0.000000573 0.000000086 35 1 0.000000123 -0.000001776 -0.000000791 36 1 0.000000005 -0.000003400 -0.000001426 37 1 -0.000000317 -0.000002345 -0.000000900 38 1 0.000000004 -0.000001353 -0.000000588 39 1 0.000001835 0.000001573 0.000000119 40 1 0.000001544 0.000000559 -0.000000213 41 1 0.000000900 0.000002101 0.000000624 42 1 0.000000166 0.000001587 0.000000621 43 1 -0.000000800 -0.000000437 0.000000052 44 1 -0.000001899 -0.000000928 0.000000163 45 1 -0.000001526 -0.000000594 0.000000187 46 1 0.000002329 -0.000000185 -0.000000753 47 1 0.000002355 -0.000001649 -0.000001376 48 1 0.000002015 -0.000000605 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 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 0.000000176 RMS 0.000000030 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -3.77D-11 DEPred=-8.52D-12 R= 4.43D+00 Trust test= 4.43D+00 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.94076351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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-0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 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=-7.491545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963110 7.946532 6.664027 2 9 0 -2.012786 10.802620 2.890060 3 9 0 2.348998 9.531867 -0.058550 4 8 0 1.107090 8.410648 4.440561 5 7 0 1.134643 11.169493 5.058017 6 7 0 2.181896 10.899888 5.862979 7 7 0 2.704149 12.552664 4.414230 8 7 0 -0.482825 7.355908 6.490464 9 7 0 3.712387 4.226309 12.040521 10 6 0 3.095852 11.753468 5.441919 11 6 0 1.464710 12.150905 4.199215 12 6 0 -0.086669 10.392503 5.137515 13 6 0 -0.045092 9.172604 4.181972 14 6 0 -1.330088 8.307370 4.365556 15 6 0 -1.303011 7.078766 3.446446 16 6 0 -1.462945 7.860288 5.798197 17 6 0 -2.194771 7.255466 8.035240 18 6 0 -0.875927 7.013143 7.769423 19 6 0 2.938005 4.699477 11.321371 20 6 0 0.107563 6.424891 8.696867 21 6 0 -0.142879 6.373032 10.074341 22 6 0 0.779674 5.805122 10.938678 23 6 0 1.975803 5.286761 10.428238 24 6 0 2.242405 5.340777 9.055904 25 6 0 1.310243 5.907774 8.199576 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174498 9.354244 1.964880 28 6 0 1.264612 9.844110 0.671039 29 6 0 0.284940 10.642504 0.103249 30 6 0 -0.831515 10.958370 0.871054 31 6 0 -0.921439 10.467660 2.162812 32 1 0 4.075725 11.805771 5.894761 33 1 0 0.778445 12.534922 3.456755 34 1 0 0.975857 7.977036 5.303247 35 1 0 -2.195561 8.927404 4.118240 36 1 0 -2.751323 7.050724 8.937706 37 1 0 -1.056918 6.793928 10.479192 38 1 0 0.584572 5.768095 12.004350 39 1 0 3.171439 4.937878 8.668702 40 1 0 1.505887 5.947164 7.134302 41 1 0 1.965232 8.737811 2.372441 42 1 0 0.398076 11.004588 -0.911451 43 1 0 -1.631138 11.579041 0.484331 44 1 0 -0.934613 11.038091 4.903023 45 1 0 -0.171761 10.052256 6.171081 46 1 0 -0.414809 6.478776 3.655079 47 1 0 -2.190634 6.464195 3.610630 48 1 0 -1.282553 7.385406 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827337 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661086 4.226016 4.800153 0.000000 5 N 5.455120 3.839394 5.507788 2.827231 0.000000 6 N 5.986240 5.142282 6.079794 3.061828 1.348105 7 N 7.641719 5.256922 5.408984 4.439323 2.188829 8 N 2.555538 5.213781 7.459464 2.800430 4.383097 9 N 9.343929 12.639478 13.281389 9.058458 10.178798 10 C 7.259292 5.789152 5.979001 4.016508 2.082005 11 C 6.584652 3.952815 5.076405 3.765059 1.345234 12 C 4.072705 2.988173 5.802780 2.416310 1.449703 13 C 4.022272 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440517 3.840072 15 C 3.723140 3.831506 5.624933 2.927586 5.027262 16 C 1.734242 4.173356 7.185163 2.958234 4.271554 17 C 1.717015 6.252063 9.557053 5.015819 5.938726 18 C 2.539576 6.281781 8.832965 4.119064 5.354378 19 C 8.188856 11.525870 12.377460 8.029357 9.183834 20 C 3.984578 7.574919 9.556917 4.801919 6.066908 21 C 4.696791 8.644750 10.902439 6.119949 7.057025 22 C 6.071796 9.876896 11.717100 7.008672 7.967726 23 C 6.755481 10.156657 11.319581 6.809229 8.009579 24 C 6.293521 9.271246 10.032441 5.658130 7.154311 25 C 4.977548 7.949402 9.077979 4.520602 6.130735 26 C 5.240604 2.369373 3.620390 2.355542 2.962332 27 C 6.417432 3.621123 2.346331 2.650267 3.586671 28 C 7.575641 4.072362 1.343759 4.035954 4.584659 29 C 7.801405 3.615453 2.349474 4.946655 5.054645 30 C 6.868290 2.344365 3.607594 4.794837 4.630444 31 C 5.548464 1.353561 4.062747 3.678909 3.619704 32 H 8.064161 6.863272 6.602585 4.738602 3.123291 33 H 6.733435 3.333614 4.882862 4.252707 2.134318 34 H 4.167507 4.768584 5.749077 0.974407 3.205797 35 H 2.834126 2.249059 6.201932 3.358337 4.123155 36 H 2.452945 7.155150 10.634940 6.079560 6.864180 37 H 4.417867 8.635869 11.407917 6.615268 7.303263 38 H 6.771313 10.731402 12.759025 8.029135 8.816418 39 H 7.120633 9.729547 9.896771 5.847978 7.484558 40 H 4.918390 7.346435 8.080721 3.672061 5.632185 41 H 6.582734 4.511761 2.586023 2.262867 3.716890 42 H 8.833864 4.506055 2.588907 5.989596 6.016998 43 H 7.290947 2.556563 4.508561 5.760934 5.360585 44 H 4.095568 2.295632 6.137427 3.359446 2.079209 45 H 3.531104 3.836342 6.740425 2.706480 2.047883 46 H 4.207363 4.672730 5.545361 2.581722 5.135354 47 H 3.480988 4.401451 6.594068 3.918219 5.940726 48 H 4.619067 3.528802 4.881745 3.306426 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478199 6.440017 0.000000 9 N 9.221773 11.336007 7.628717 0.000000 10 C 1.319548 1.359518 5.765839 10.028948 0.000000 11 C 2.201706 1.320549 5.659922 11.372658 2.088753 12 C 2.435184 3.602513 3.347883 10.005312 3.474669 13 C 3.281580 4.363150 2.970039 10.017050 4.256037 14 C 4.614916 5.856616 2.477574 10.049214 5.711662 15 C 5.708342 6.852554 3.164737 10.351273 6.721959 16 C 4.746391 6.426385 1.301641 8.885746 6.005532 17 C 6.095551 8.072882 2.308068 7.753231 7.412693 18 C 5.300150 7.400037 1.381214 6.860127 6.607797 19 C 8.295229 10.461157 6.488170 1.157900 9.184315 20 C 5.688530 7.914091 2.466488 5.385958 6.922304 21 C 6.605496 8.850439 3.731726 4.830875 7.803704 22 C 7.327045 9.581302 4.877032 3.508206 8.423886 23 C 7.238181 9.460028 5.082547 2.596101 8.242341 24 C 6.411095 8.588926 4.250777 3.508679 7.410254 25 C 5.580382 7.773441 2.869363 4.832234 6.705610 26 C 3.969613 4.256902 4.434588 11.373175 4.567131 27 C 4.312660 4.309180 5.217373 11.586852 4.640870 28 C 5.377017 4.839422 6.565851 12.915743 5.455307 29 C 6.069528 5.299608 7.224106 13.979036 6.134889 30 C 5.831242 5.253265 6.684093 13.810312 6.078585 31 C 4.848581 4.749843 5.348267 12.569644 5.342702 32 H 2.099577 2.151986 6.398165 9.764764 1.080719 33 H 3.230004 2.150677 6.133219 12.301305 3.149908 34 H 3.211058 4.971289 1.980666 8.182139 4.333018 35 H 5.108516 6.102235 3.321222 10.943796 6.143111 36 H 6.971847 8.971920 3.350852 7.706123 8.278029 37 H 6.975546 9.170192 4.068827 5.637081 8.198576 38 H 8.161077 10.398697 5.836387 3.487354 9.230207 39 H 6.663095 8.735208 4.893387 3.488283 7.541227 40 H 5.157783 7.243428 2.520726 5.648095 6.253424 41 H 4.111614 4.389533 4.986056 10.811012 4.449065 42 H 7.006130 6.006445 8.299229 14.989440 6.942918 43 H 6.627995 5.931843 7.431494 14.702430 6.852192 44 H 3.263930 3.971578 4.035165 10.905910 4.128779 45 H 2.520537 4.196358 2.732958 9.136662 3.755408 46 H 5.582465 6.869958 2.968736 9.613688 6.583305 47 H 6.623251 7.853287 3.464854 10.531707 7.699152 48 H 6.029773 6.830697 4.169707 11.309388 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826967 3.914084 2.550983 1.534589 0.000000 16 C 5.434824 2.956814 2.518861 1.506650 2.483362 17 C 7.216108 4.762552 4.810842 3.914174 4.677978 18 C 6.679938 4.355450 4.268883 3.669822 4.344517 19 C 10.412467 8.933043 8.937491 8.922828 9.255358 20 C 7.406616 5.333729 5.287486 4.936682 5.475782 21 C 8.395550 6.366440 6.524353 6.143400 6.765572 22 C 9.282166 7.446349 7.594291 7.342906 7.879929 23 C 9.283233 7.636370 7.628868 7.537182 7.918795 24 C 8.400600 6.804285 6.608385 6.600208 6.859781 25 C 7.416430 5.607172 5.351373 5.237281 5.549104 26 C 3.205054 2.506498 1.523988 2.531164 3.006685 27 C 3.591350 3.568493 2.536906 3.623829 3.675716 28 C 4.220115 4.698521 3.806954 4.769013 4.684304 29 C 4.521513 5.054150 4.348047 5.121370 5.137976 30 C 4.215620 4.367802 3.843124 4.414513 4.680415 31 C 3.560051 3.090526 2.553852 3.112223 3.643888 32 H 3.132314 4.460524 5.181539 6.618163 7.567669 33 H 1.081516 2.857155 3.536854 4.810823 5.839709 34 H 4.345003 2.644034 1.931057 2.511129 3.073734 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138800 5.719206 5.868821 4.950113 5.679113 37 H 8.630986 6.513420 6.807119 6.304100 7.042813 38 H 10.121020 8.305970 8.554341 8.274359 8.861069 39 H 8.655461 7.268940 6.957710 7.080557 7.202504 40 H 6.863151 5.126835 4.639531 4.612947 4.771866 41 H 3.903439 3.820202 2.739498 3.875167 3.819336 42 H 5.345153 6.099149 5.430978 6.173195 6.107131 43 H 4.869463 5.044341 4.688179 5.085112 5.397617 44 H 2.736869 1.091228 2.188881 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000144 4.197922 2.769660 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787991 4.239837 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455089 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861039 6.236396 5.759128 10.320615 6.778025 27 C 4.886955 7.253007 6.586176 10.598147 7.418835 28 C 6.137008 8.538141 7.936204 11.945587 8.800212 29 C 6.574821 8.974268 8.560964 12.969371 9.574446 30 C 5.854362 8.178968 7.946967 12.751162 9.092726 31 C 4.506401 6.813588 6.585579 11.491146 7.752207 32 H 6.800958 8.037788 7.141603 9.013429 7.249274 33 H 5.688443 7.594418 7.199034 11.309733 8.077211 34 H 2.491257 4.247038 3.231132 7.128129 3.831416 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936477 37 H 4.818060 2.735075 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776133 4.027184 2.685652 4.597742 2.150615 41 H 4.925266 7.181244 6.338302 9.865991 6.985621 42 H 7.639987 10.041018 9.639102 13.994555 10.647901 43 H 6.488034 8.719358 8.630778 13.625230 9.850588 44 H 3.343487 5.070210 4.941650 9.816842 6.063085 45 H 2.571171 3.922969 3.505247 8.052848 4.428927 46 H 2.756831 4.791379 4.174446 8.554489 5.069063 47 H 2.695191 4.494808 4.396062 9.427231 5.581493 48 H 3.437664 5.711778 5.399367 10.229808 6.521295 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038535 9.087095 9.049379 7.956436 6.741372 27 C 8.739935 9.658219 9.424168 8.217722 7.125168 28 C 10.121833 11.044138 10.792504 9.567760 8.495628 29 C 10.855142 11.876513 11.753655 10.587257 9.435011 30 C 10.305341 11.424052 11.462459 10.392214 9.154392 31 C 8.942284 10.082107 10.176100 9.154756 7.887680 32 H 8.048612 8.503695 8.213377 7.426306 6.909879 33 H 9.089014 10.063269 10.127738 9.233058 8.166777 34 H 5.156330 6.042663 5.873925 4.757776 3.575245 35 H 6.798048 8.069637 8.394679 7.545857 6.169775 36 H 2.924925 4.245392 5.261081 5.279697 4.283397 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328000 9.131628 8.763888 7.502356 6.511039 42 H 11.934470 12.946259 12.797317 11.611566 10.479521 43 H 11.012980 12.183740 12.307887 11.286812 10.016985 44 H 7.009433 8.170183 8.489778 7.732997 6.498215 45 H 5.364043 6.455490 6.741317 6.028966 4.846427 46 H 6.425889 7.411573 7.280907 6.125744 4.894313 47 H 6.780943 7.934570 8.076220 7.110901 5.798635 48 H 7.825968 8.926846 8.916363 7.805759 6.523886 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465443 6.248018 7.018893 7.073665 33 H 3.043398 3.535429 3.903464 3.882112 3.429772 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021416 4.065669 36 H 7.287434 8.326978 9.605650 10.008367 9.166582 37 H 8.326516 9.166676 10.530573 11.147750 10.474240 38 H 10.060928 10.677052 12.063179 12.864131 12.365053 39 H 8.193328 8.272442 9.574430 10.688388 10.633593 40 H 5.932065 6.200075 7.551037 8.542403 8.354874 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688317 6.113555 5.417251 46 H 3.347719 3.694724 4.801086 5.517407 5.290671 47 H 4.007779 4.731277 5.657185 5.990697 5.435999 48 H 2.667943 3.178247 3.939114 4.281690 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961681 4.921670 0.000000 35 H 2.796333 7.125310 4.721912 3.516438 0.000000 36 H 7.805326 8.858812 8.519184 5.287647 5.201735 37 H 9.092681 8.513495 9.254307 5.685273 6.805141 38 H 11.009535 9.271934 10.903619 7.066633 8.938741 39 H 9.468725 7.461932 9.518713 5.038189 8.088740 40 H 7.144404 6.516426 7.579715 2.784613 5.628425 41 H 3.371822 5.125748 4.123378 3.185478 4.516188 42 H 3.388289 7.777629 4.644116 6.937029 6.028220 43 H 2.134511 7.867175 3.943995 6.556891 4.533767 44 H 2.798986 5.164916 2.695692 3.630446 2.580867 45 H 4.098878 4.603510 3.799222 2.525213 3.094384 46 H 4.288908 7.318329 6.175766 2.625870 3.062902 47 H 4.442383 8.544994 6.759646 3.896191 2.514973 48 H 3.112256 7.776644 5.646734 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305024 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294092 4.960020 4.302056 0.000000 40 H 4.753309 4.298054 4.959663 2.479336 0.000000 41 H 8.258017 8.867440 10.173451 7.452338 5.538414 42 H 11.070575 12.230839 13.938205 11.673724 9.567597 43 H 9.655051 11.096138 13.091497 11.582474 9.261807 44 H 5.956358 7.008677 8.972716 8.261513 6.070600 45 H 4.828824 5.473575 7.276888 6.600906 4.538070 46 H 5.804529 6.861497 8.438848 6.353893 4.009573 47 H 5.388518 6.969303 8.867968 7.527653 5.133016 48 H 6.710698 8.105677 9.918596 8.071351 5.681012 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965340 4.505842 0.000000 45 H 4.552380 7.168954 6.066298 1.778141 0.000000 46 H 3.523208 6.480506 6.127462 4.755514 4.377110 47 H 4.896290 6.911280 6.020666 4.916136 4.848292 48 H 3.518206 5.184330 4.622906 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991045107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000001 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2734 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3230 384. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000106 -0.000003067 -0.000001258 2 9 -0.000001049 -0.000001285 -0.000000289 3 9 0.000001003 0.000003002 0.000001008 4 8 0.000000402 0.000000982 0.000000198 5 7 -0.000002019 0.000000552 0.000000929 6 7 -0.000002231 0.000001564 0.000001222 7 7 -0.000002895 0.000002102 0.000001605 8 7 0.000000614 -0.000000845 -0.000000516 9 7 0.000001311 0.000001237 0.000000158 10 6 -0.000002644 0.000002320 0.000001829 11 6 -0.000002623 0.000001412 0.000001371 12 6 -0.000001366 -0.000000046 0.000000337 13 6 -0.000000015 -0.000000229 0.000000082 14 6 0.000000485 -0.000001066 -0.000000673 15 6 0.000001844 -0.000000939 -0.000000979 16 6 0.000000606 -0.000001588 -0.000000746 17 6 0.000000240 -0.000002768 -0.000001184 18 6 0.000000485 -0.000001552 -0.000000853 19 6 0.000001263 0.000000617 0.000000144 20 6 0.000000561 -0.000000961 -0.000000645 21 6 0.000000151 -0.000001559 -0.000000669 22 6 0.000000009 -0.000000861 -0.000000405 23 6 0.000000984 0.000000180 -0.000000293 24 6 0.000001459 0.000000802 -0.000000357 25 6 0.000001203 0.000000217 -0.000000295 26 6 0.000000058 0.000000421 0.000000194 27 6 0.000000450 0.000001539 0.000000549 28 6 0.000000721 0.000001920 0.000000473 29 6 0.000000061 0.000001241 0.000000587 30 6 -0.000000453 0.000000165 0.000000179 31 6 -0.000000422 -0.000000252 -0.000000082 32 1 -0.000002864 0.000002981 0.000002095 33 1 -0.000002638 0.000000843 0.000001133 34 1 0.000000515 0.000000562 0.000000109 35 1 0.000000151 -0.000001800 -0.000000750 36 1 -0.000000038 -0.000003405 -0.000001444 37 1 -0.000000318 -0.000002449 -0.000000893 38 1 -0.000000020 -0.000001424 -0.000000549 39 1 0.000001925 0.000001619 0.000000129 40 1 0.000001606 0.000000596 -0.000000171 41 1 0.000000905 0.000002068 0.000000634 42 1 0.000000175 0.000001593 0.000000607 43 1 -0.000000789 -0.000000422 0.000000055 44 1 -0.000001872 -0.000000964 0.000000227 45 1 -0.000001543 -0.000000625 0.000000153 46 1 0.000002339 -0.000000188 -0.000000743 47 1 0.000002379 -0.000001641 -0.000001375 48 1 0.000002000 -0.000000597 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000107 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.86D-11 DEPred=-7.49D-12 R=-3.82D+00 Trust test=-3.82D+00 RLast= 6.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.89605964D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19527 0.80473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.337797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.946518 6.664024 2 9 0 -2.012785 10.802627 2.890061 3 9 0 2.348992 9.531857 -0.058552 4 8 0 1.107085 8.410644 4.440560 5 7 0 1.134651 11.169487 5.058018 6 7 0 2.181899 10.899878 5.862984 7 7 0 2.704166 12.552646 4.414230 8 7 0 -0.482827 7.355914 6.490466 9 7 0 3.712395 4.226329 12.040523 10 6 0 3.095861 11.753451 5.441923 11 6 0 1.464726 12.150895 4.199215 12 6 0 -0.086666 10.392504 5.137516 13 6 0 -0.045095 9.172604 4.181972 14 6 0 -1.330093 8.307375 4.365558 15 6 0 -1.303024 7.078773 3.446445 16 6 0 -1.462949 7.860289 5.798198 17 6 0 -2.194776 7.255453 8.035236 18 6 0 -0.875929 7.013140 7.769422 19 6 0 2.938012 4.699494 11.321372 20 6 0 0.107562 6.424893 8.696867 21 6 0 -0.142891 6.373011 10.074338 22 6 0 0.779665 5.805105 10.938675 23 6 0 1.975808 5.286772 10.428239 24 6 0 2.242420 5.340812 9.055908 25 6 0 1.310256 5.907804 8.199579 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174494 9.354239 1.964879 28 6 0 1.264608 9.844105 0.671038 29 6 0 0.284939 10.642502 0.103248 30 6 0 -0.831515 10.958373 0.871054 31 6 0 -0.921439 10.467663 2.162812 32 1 0 4.075734 11.805750 5.894768 33 1 0 0.778464 12.534912 3.456751 34 1 0 0.975853 7.977035 5.303247 35 1 0 -2.195565 8.927413 4.118246 36 1 0 -2.751330 7.050705 8.937700 37 1 0 -1.056941 6.793884 10.479187 38 1 0 0.584553 5.768059 12.004345 39 1 0 3.171465 4.937935 8.668709 40 1 0 1.505909 5.947211 7.134307 41 1 0 1.965225 8.737804 2.372439 42 1 0 0.398076 11.004586 -0.911451 43 1 0 -1.631136 11.579046 0.484332 44 1 0 -0.934606 11.038096 4.903023 45 1 0 -0.171760 10.052256 6.171081 46 1 0 -0.414823 6.478781 3.655072 47 1 0 -2.190647 6.464204 3.610631 48 1 0 -1.282572 7.385415 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827348 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455134 3.839398 5.507790 2.827229 0.000000 6 N 5.986250 5.142286 6.079802 3.061829 1.348105 7 N 7.641733 5.256928 5.408983 4.439317 2.188829 8 N 2.555538 5.213781 7.459461 2.800427 4.383090 9 N 9.343929 12.639475 13.281382 9.058453 10.178781 10 C 7.259304 5.789157 5.979007 4.016506 2.082005 11 C 6.584669 3.952821 5.076403 3.765053 1.345234 12 C 4.072719 2.988175 5.802781 2.416310 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978161 5.882837 2.440518 3.840071 15 C 3.723131 3.831503 5.624931 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271555 17 C 1.717015 6.252071 9.557053 5.015820 5.938735 18 C 2.539577 6.281784 8.832963 4.119064 5.354377 19 C 8.188857 11.525868 12.377453 8.029353 9.183818 20 C 3.984578 7.574920 9.556913 4.801916 6.066902 21 C 4.696791 8.644758 10.902443 6.119955 7.057036 22 C 6.071796 9.876902 11.717102 7.008676 7.967731 23 C 6.755482 10.156655 11.319576 6.809226 8.009566 24 C 6.293523 9.271238 10.032427 5.658117 7.154280 25 C 4.977549 7.949394 9.077966 4.520588 6.130705 26 C 5.240610 2.369373 3.620390 2.355542 2.962334 27 C 6.417435 3.621123 2.346331 2.650266 3.586673 28 C 7.575644 4.072362 1.343759 4.035953 4.584662 29 C 7.801409 3.615453 2.349474 4.946654 5.054648 30 C 6.868297 2.344365 3.607595 4.794837 4.630448 31 C 5.548471 1.353561 4.062746 3.678909 3.619707 32 H 8.064170 6.863278 6.602594 4.738601 3.123292 33 H 6.733453 3.333620 4.882853 4.252700 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205792 35 H 2.834128 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155159 10.634940 6.079561 6.864193 37 H 4.417866 8.635884 11.407928 6.615281 7.303290 38 H 6.771312 10.731412 12.759032 8.029143 8.816432 39 H 7.120634 9.729534 9.896750 5.847958 7.484513 40 H 4.918393 7.346420 8.080699 3.672035 5.632137 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833868 4.506055 2.588907 5.989595 6.017001 43 H 7.290955 2.556563 4.508561 5.760934 5.360589 44 H 4.095587 2.295633 6.137426 3.359446 2.079209 45 H 3.531119 3.836342 6.740425 2.706480 2.047883 46 H 4.207357 4.672726 5.545354 2.581723 5.135353 47 H 3.480973 4.401451 6.594068 3.918220 5.940726 48 H 4.619059 3.528796 4.881747 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478190 6.440008 0.000000 9 N 9.221750 11.335979 7.628717 0.000000 10 C 1.319548 1.359518 5.765829 10.028919 0.000000 11 C 2.201706 1.320549 5.659915 11.372637 2.088753 12 C 2.435184 3.602513 3.347879 10.005303 3.474669 13 C 3.281582 4.363148 2.970036 10.017045 4.256038 14 C 4.614916 5.856615 2.477574 10.049215 5.711662 15 C 5.708345 6.852552 3.164742 10.351282 6.721960 16 C 4.746390 6.426385 1.301641 8.885746 6.005530 17 C 6.095556 8.072891 2.308068 7.753231 7.412699 18 C 5.300147 7.400035 1.381214 6.860127 6.607792 19 C 8.295208 10.461132 6.488171 1.157900 9.184288 20 C 5.688520 7.914081 2.466488 5.385958 6.922292 21 C 6.605504 8.850449 3.731728 4.830875 7.803712 22 C 7.327047 9.581304 4.877034 3.508207 8.423887 23 C 7.238162 9.460006 5.082547 2.596100 8.242318 24 C 6.411056 8.588884 4.250776 3.508679 7.410208 25 C 5.580345 7.773402 2.869362 4.832234 6.705568 26 C 3.969618 4.256902 4.434586 11.373170 4.567135 27 C 4.312666 4.309179 5.217370 11.586846 4.640874 28 C 5.377023 4.839423 6.565849 12.915737 5.455313 29 C 6.069535 5.299611 7.224104 13.979030 6.134896 30 C 5.831248 5.253270 6.684092 13.810307 6.078592 31 C 4.848586 4.749847 5.348266 12.569640 5.342707 32 H 2.099577 2.151986 6.398154 9.764729 1.080719 33 H 3.230004 2.150677 6.133213 12.301287 3.149908 34 H 3.211054 4.971281 1.980663 8.182136 4.333011 35 H 5.108514 6.102236 3.321221 10.943795 6.143110 36 H 6.971855 8.971932 3.350852 7.706124 8.278039 37 H 6.975572 9.170222 4.068830 5.637081 8.198604 38 H 8.161090 10.398712 5.836389 3.487354 9.230220 39 H 6.663040 8.735146 4.893385 3.488283 7.541162 40 H 5.157726 7.243370 2.520723 5.648095 6.253362 41 H 4.111620 4.389529 4.986053 10.811006 4.449068 42 H 7.006137 6.006449 8.299227 14.989434 6.942926 43 H 6.628001 5.931850 7.431494 14.702426 6.852199 44 H 3.263929 3.971580 4.035163 10.905902 4.128779 45 H 2.520536 4.196359 2.732952 9.136653 3.755408 46 H 5.582467 6.869953 2.968745 9.613702 6.583304 47 H 6.623252 7.853286 3.464858 10.531717 7.699152 48 H 6.029779 6.830698 4.169713 11.309399 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216118 4.762562 4.810846 3.914174 4.677974 18 C 6.679938 4.355452 4.268883 3.669823 4.344519 19 C 10.412448 8.933035 8.937487 8.922829 9.255367 20 C 7.406610 5.333727 5.287484 4.936682 5.475787 21 C 8.395561 6.366451 6.524359 6.143402 6.765573 22 C 9.282170 7.446355 7.594295 7.342909 7.879932 23 C 9.283217 7.636363 7.628865 7.537183 7.918803 24 C 8.400566 6.804265 6.608374 6.600207 6.859793 25 C 7.416398 5.607152 5.351361 5.237280 5.549116 26 C 3.205053 2.506499 1.523988 2.531164 3.006684 27 C 3.591347 3.568493 2.536906 3.623829 3.675715 28 C 4.220114 4.698522 3.806954 4.769014 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137973 30 C 4.215624 4.367803 3.843125 4.414513 4.680412 31 C 3.560054 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181540 6.618163 7.567670 33 H 1.081516 2.857155 3.536851 4.810823 5.839705 34 H 4.344996 2.644032 1.931056 2.511130 3.073739 35 H 4.878024 2.762762 2.165341 1.093001 2.159957 36 H 8.138815 5.719218 5.868825 4.950113 5.679107 37 H 8.631015 6.513444 6.807133 6.304104 7.042810 38 H 10.121035 8.305983 8.554349 8.274362 8.861070 39 H 8.655410 7.268911 6.957692 7.080555 7.202519 40 H 6.863101 5.126802 4.639510 4.612944 4.771883 41 H 3.903434 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107128 43 H 4.869468 5.044342 4.688180 5.085113 5.397613 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236399 5.759128 10.320611 6.778023 27 C 4.886955 7.253008 6.586175 10.598142 7.418832 28 C 6.137008 8.538142 7.936203 11.945581 8.800210 29 C 6.574821 8.974270 8.560964 12.969366 9.574444 30 C 5.854364 8.178973 7.946969 12.751158 9.092725 31 C 4.506402 6.813593 6.585581 11.491143 7.752207 32 H 6.800955 8.037792 7.141597 9.013397 7.249260 33 H 5.688445 7.594430 7.199036 11.309717 8.077206 34 H 2.491257 4.247039 3.231131 7.128125 3.831413 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735071 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027188 2.685653 4.597742 2.150615 41 H 4.925265 7.181243 6.338300 9.865985 6.985617 42 H 7.639987 10.041021 9.639102 13.994550 10.647899 43 H 6.488036 8.719363 8.630780 13.625226 9.850588 44 H 3.343492 5.070224 4.941654 9.816835 6.063085 45 H 2.571173 3.922980 3.505249 8.052840 4.428925 46 H 2.756832 4.791377 4.174450 8.554503 5.069071 47 H 2.695189 4.494799 4.396061 9.427240 5.581496 48 H 3.437664 5.711774 5.399369 10.229819 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038541 9.087099 9.049375 7.956425 6.741360 27 C 8.739940 9.658222 9.424163 8.217710 7.125155 28 C 10.121838 11.044142 10.792500 9.567748 8.495615 29 C 10.855148 11.876517 11.753651 10.587246 9.435000 30 C 10.305347 11.424056 11.462456 10.392203 9.154382 31 C 8.942291 10.082112 10.176097 9.154746 7.887670 32 H 8.048618 8.503694 8.213350 7.426255 6.909833 33 H 9.089026 10.063275 10.127725 9.233028 8.166749 34 H 5.156335 6.042666 5.873922 4.757764 3.575231 35 H 6.798049 8.069637 8.394678 7.545854 6.169773 36 H 2.924922 4.245391 5.261083 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328004 9.131630 8.763882 7.502342 6.511025 42 H 11.934475 12.946262 12.797312 11.611554 10.479510 43 H 11.012987 12.183745 12.307885 11.286802 10.016976 44 H 7.009445 8.170190 8.489772 7.732980 6.498198 45 H 5.364056 6.455498 6.741311 6.028946 4.846406 46 H 6.425894 7.411580 7.280919 6.125760 4.894329 47 H 6.780939 7.934569 8.076228 7.110916 5.798650 48 H 7.825970 8.926851 8.916372 7.805772 6.523898 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465448 6.248026 7.018901 7.073672 33 H 3.043394 3.535421 3.903457 3.882108 3.429772 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065671 36 H 7.287437 8.326980 9.605652 10.008370 9.166588 37 H 8.326529 9.166688 10.530585 11.147763 10.474254 38 H 10.060936 10.677059 12.063186 12.864139 12.365062 39 H 8.193310 8.272422 9.574411 10.688369 10.633576 40 H 5.932045 6.200054 7.551017 8.542384 8.354857 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347714 3.694718 4.801078 5.517400 5.290665 47 H 4.007778 4.731277 5.657184 5.990697 5.435998 48 H 2.667943 3.178249 3.939114 4.281687 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961675 4.921662 0.000000 35 H 2.796335 7.125310 4.721914 3.516438 0.000000 36 H 7.805332 8.858820 8.519200 5.287648 5.201735 37 H 9.092695 8.513521 9.254336 5.685284 6.805144 38 H 11.009544 9.271946 10.903635 7.066640 8.938743 39 H 9.468709 7.461858 9.518667 5.038171 8.088736 40 H 7.144387 6.516359 7.579670 2.784587 5.628422 41 H 3.371822 5.125753 4.123369 3.185477 4.516189 42 H 3.388289 7.777638 4.644113 6.937029 6.028223 43 H 2.134511 7.867183 3.943999 6.556891 4.533770 44 H 2.798986 5.164916 2.695695 3.630445 2.580867 45 H 4.098878 4.603509 3.799223 2.525212 3.094380 46 H 4.288902 7.318329 6.175759 2.625876 3.062902 47 H 4.442382 8.544994 6.759645 3.896194 2.514974 48 H 3.112252 7.776649 5.646730 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305015 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753315 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867450 10.173458 7.452317 5.538390 42 H 11.070579 12.230851 13.938213 11.673706 9.567579 43 H 9.655058 11.096153 13.091506 11.582459 9.261791 44 H 5.956373 7.008702 8.972730 8.261487 6.070572 45 H 4.828837 5.473601 7.276903 6.600877 4.538035 46 H 5.804526 6.861498 8.438852 6.353914 4.009595 47 H 5.388507 6.969292 8.867963 7.527675 5.133040 48 H 6.710692 8.105677 9.918599 8.071367 5.681028 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523203 6.480498 6.127456 4.755514 4.377111 47 H 4.896290 6.911280 6.020665 4.916137 4.848291 48 H 3.518210 5.184327 4.622900 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991689620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000002 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2924 2750. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1615 1396. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000090 -0.000003036 -0.000001310 2 9 -0.000000977 -0.000001328 -0.000000277 3 9 0.000001098 0.000002998 0.000000935 4 8 0.000000435 0.000000881 0.000000232 5 7 -0.000002057 0.000000811 0.000000842 6 7 -0.000002071 0.000001420 0.000001286 7 7 -0.000003055 0.000002210 0.000001764 8 7 0.000000613 -0.000000919 -0.000000547 9 7 0.000001280 0.000001217 0.000000151 10 6 -0.000002659 0.000002273 0.000001747 11 6 -0.000002551 0.000001291 0.000001272 12 6 -0.000001482 -0.000000321 0.000000298 13 6 -0.000000087 0.000000017 0.000000023 14 6 0.000000571 -0.000001127 -0.000000627 15 6 0.000001912 -0.000000881 -0.000000924 16 6 0.000000381 -0.000001536 -0.000000845 17 6 0.000000190 -0.000002730 -0.000001201 18 6 0.000000437 -0.000001589 -0.000000700 19 6 0.000001135 0.000000740 -0.000000010 20 6 0.000000610 -0.000000964 -0.000000602 21 6 0.000000186 -0.000001518 -0.000000712 22 6 0.000000352 -0.000000958 -0.000000503 23 6 0.000000934 0.000000179 -0.000000219 24 6 0.000001387 0.000000723 -0.000000100 25 6 0.000001195 0.000000159 -0.000000264 26 6 0.000000011 0.000000417 0.000000176 27 6 0.000000526 0.000001541 0.000000490 28 6 0.000000562 0.000001922 0.000000673 29 6 0.000000121 0.000001249 0.000000483 30 6 -0.000000424 0.000000142 0.000000183 31 6 -0.000000485 -0.000000248 0.000000057 32 1 -0.000002874 0.000002999 0.000002095 33 1 -0.000002607 0.000000836 0.000001155 34 1 0.000000513 0.000000571 0.000000091 35 1 0.000000133 -0.000001774 -0.000000781 36 1 0.000000010 -0.000003402 -0.000001434 37 1 -0.000000320 -0.000002366 -0.000000900 38 1 0.000000005 -0.000001370 -0.000000581 39 1 0.000001857 0.000001583 0.000000126 40 1 0.000001558 0.000000569 -0.000000220 41 1 0.000000896 0.000002100 0.000000616 42 1 0.000000163 0.000001591 0.000000618 43 1 -0.000000801 -0.000000429 0.000000049 44 1 -0.000001883 -0.000000916 0.000000161 45 1 -0.000001513 -0.000000587 0.000000198 46 1 0.000002322 -0.000000185 -0.000000757 47 1 0.000002351 -0.000001651 -0.000001376 48 1 0.000002012 -0.000000603 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.14D-11 DEPred=-4.34D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.10635812D-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= 1.98114449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.299592D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.946510 6.664021 2 9 0 -2.012783 10.802630 2.890064 3 9 0 2.348989 9.531855 -0.058554 4 8 0 1.107084 8.410641 4.440558 5 7 0 1.134654 11.169483 5.058019 6 7 0 2.181903 10.899872 5.862983 7 7 0 2.704170 12.552642 4.414231 8 7 0 -0.482827 7.355915 6.490466 9 7 0 3.712398 4.226340 12.040526 10 6 0 3.095866 11.753445 5.441922 11 6 0 1.464729 12.150893 4.199216 12 6 0 -0.086664 10.392502 5.137517 13 6 0 -0.045095 9.172603 4.181972 14 6 0 -1.330095 8.307376 4.365557 15 6 0 -1.303029 7.078774 3.446443 16 6 0 -1.462950 7.860288 5.798197 17 6 0 -2.194779 7.255445 8.035233 18 6 0 -0.875931 7.013138 7.769421 19 6 0 2.938014 4.699502 11.321374 20 6 0 0.107562 6.424893 8.696866 21 6 0 -0.142894 6.373007 10.074337 22 6 0 0.779662 5.805104 10.938675 23 6 0 1.975809 5.286778 10.428240 24 6 0 2.242424 5.340822 9.055910 25 6 0 1.310259 5.907811 8.199580 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174492 9.354238 1.964878 28 6 0 1.264607 9.844104 0.671037 29 6 0 0.284938 10.642504 0.103249 30 6 0 -0.831515 10.958376 0.871056 31 6 0 -0.921438 10.467666 2.162813 32 1 0 4.075739 11.805742 5.894766 33 1 0 0.778467 12.534912 3.456754 34 1 0 0.975853 7.977032 5.303246 35 1 0 -2.195565 8.927415 4.118247 36 1 0 -2.751333 7.050694 8.937696 37 1 0 -1.056947 6.793875 10.479185 38 1 0 0.584549 5.768055 12.004344 39 1 0 3.171472 4.937950 8.668712 40 1 0 1.505914 5.947221 7.134309 41 1 0 1.965222 8.737800 2.372437 42 1 0 0.398075 11.004588 -0.911450 43 1 0 -1.631134 11.579051 0.484335 44 1 0 -0.934603 11.038095 4.903026 45 1 0 -0.171757 10.052253 6.171082 46 1 0 -0.414828 6.478781 3.655068 47 1 0 -2.190653 6.464207 3.610630 48 1 0 -1.282577 7.385418 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827351 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661091 4.226016 4.800152 0.000000 5 N 5.455140 3.839398 5.507790 2.827230 0.000000 6 N 5.986257 5.142285 6.079801 3.061830 1.348105 7 N 7.641740 5.256927 5.408984 4.439318 2.188829 8 N 2.555538 5.213781 7.459461 2.800426 4.383087 9 N 9.343929 12.639473 13.281382 9.058452 10.178773 10 C 7.259311 5.789156 5.979007 4.016506 2.082005 11 C 6.584675 3.952820 5.076404 3.765055 1.345234 12 C 4.072725 2.988175 5.802781 2.416310 1.449703 13 C 4.022281 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840072 15 C 3.723127 3.831503 5.624930 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958234 4.271555 17 C 1.717015 6.252073 9.557053 5.015821 5.938739 18 C 2.539577 6.281784 8.832963 4.119064 5.354377 19 C 8.188857 11.525865 12.377453 8.029352 9.183811 20 C 3.984578 7.574919 9.556913 4.801916 6.066899 21 C 4.696790 8.644758 10.902444 6.119956 7.057036 22 C 6.071796 9.876901 11.717103 7.008677 7.967729 23 C 6.755482 10.156653 11.319576 6.809225 8.009559 24 C 6.293523 9.271235 10.032426 5.658115 7.154270 25 C 4.977550 7.949392 9.077965 4.520585 6.130697 26 C 5.240611 2.369373 3.620390 2.355542 2.962334 27 C 6.417436 3.621123 2.346331 2.650266 3.586673 28 C 7.575645 4.072362 1.343759 4.035953 4.584662 29 C 7.801411 3.615453 2.349474 4.946654 5.054648 30 C 6.868299 2.344364 3.607595 4.794837 4.630447 31 C 5.548474 1.353561 4.062746 3.678909 3.619707 32 H 8.064177 6.863277 6.602593 4.738601 3.123292 33 H 6.733459 3.333619 4.882856 4.252701 2.134318 34 H 4.167511 4.768584 5.749076 0.974407 3.205791 35 H 2.834128 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155162 10.634940 6.079563 6.864198 37 H 4.417866 8.635885 11.407930 6.615284 7.303294 38 H 6.771312 10.731411 12.759034 8.029145 8.816432 39 H 7.120634 9.729530 9.896748 5.847954 7.484500 40 H 4.918393 7.346417 8.080696 3.672029 5.632125 41 H 6.582735 4.511761 2.586023 2.262865 3.716890 42 H 8.833869 4.506055 2.588908 5.989595 6.017001 43 H 7.290958 2.556563 4.508561 5.760934 5.360589 44 H 4.095593 2.295634 6.137427 3.359446 2.079209 45 H 3.531126 3.836343 6.740425 2.706480 2.047883 46 H 4.207353 4.672726 5.545352 2.581723 5.135353 47 H 3.480967 4.401451 6.594067 3.918220 5.940726 48 H 4.619055 3.528796 4.881747 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478187 6.440006 0.000000 9 N 9.221740 11.335969 7.628717 0.000000 10 C 1.319548 1.359518 5.765827 10.028908 0.000000 11 C 2.201706 1.320549 5.659912 11.372629 2.088753 12 C 2.435184 3.602513 3.347876 10.005297 3.474669 13 C 3.281582 4.363149 2.970035 10.017043 4.256038 14 C 4.614916 5.856616 2.477574 10.049215 5.711662 15 C 5.708345 6.852553 3.164745 10.351287 6.721961 16 C 4.746391 6.426386 1.301641 8.885746 6.005531 17 C 6.095562 8.072896 2.308068 7.753231 7.412704 18 C 5.300147 7.400035 1.381214 6.860127 6.607793 19 C 8.295199 10.461124 6.488171 1.157900 9.184279 20 C 5.688517 7.914079 2.466488 5.385958 6.922289 21 C 6.605505 8.850449 3.731728 4.830875 7.803714 22 C 7.327046 9.581303 4.877034 3.508207 8.423886 23 C 7.238154 9.459999 5.082547 2.596101 8.242310 24 C 6.411044 8.588873 4.250776 3.508679 7.410196 25 C 5.580334 7.773393 2.869362 4.832234 6.705558 26 C 3.969618 4.256903 4.434585 11.373169 4.567135 27 C 4.312666 4.309180 5.217370 11.586846 4.640874 28 C 5.377023 4.839424 6.565848 12.915736 5.455313 29 C 6.069535 5.299611 7.224104 13.979029 6.134895 30 C 5.831247 5.253270 6.684091 13.810305 6.078591 31 C 4.848586 4.749847 5.348266 12.569638 5.342707 32 H 2.099577 2.151986 6.398151 9.764718 1.080719 33 H 3.230004 2.150677 6.133211 12.301279 3.149908 34 H 3.211052 4.971280 1.980663 8.182134 4.333011 35 H 5.108514 6.102236 3.321220 10.943795 6.143110 36 H 6.971862 8.971939 3.350852 7.706125 8.278046 37 H 6.975578 9.170227 4.068830 5.637081 8.198610 38 H 8.161091 10.398713 5.836389 3.487354 9.230221 39 H 6.663024 8.735131 4.893385 3.488283 7.541145 40 H 5.157711 7.243357 2.520723 5.648095 6.253347 41 H 4.111620 4.389531 4.986052 10.811006 4.449068 42 H 7.006137 6.006449 8.299227 14.989433 6.942925 43 H 6.628000 5.931849 7.431493 14.702423 6.852198 44 H 3.263929 3.971579 4.035160 10.905895 4.128779 45 H 2.520536 4.196359 2.732948 9.136646 3.755408 46 H 5.582468 6.869954 2.968749 9.613708 6.583305 47 H 6.623252 7.853286 3.464862 10.531724 7.699153 48 H 6.029779 6.830699 4.169716 11.309405 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483362 17 C 7.216123 4.762566 4.810848 3.914174 4.677972 18 C 6.679938 4.355452 4.268883 3.669823 4.344520 19 C 10.412441 8.933029 8.937485 8.922829 9.255372 20 C 7.406607 5.333724 5.287484 4.936682 5.475789 21 C 8.395562 6.366451 6.524360 6.143402 6.765575 22 C 9.282169 7.446353 7.594295 7.342909 7.879935 23 C 9.283211 7.636358 7.628863 7.537183 7.918808 24 C 8.400556 6.804258 6.608370 6.600207 6.859798 25 C 7.416390 5.607145 5.351358 5.237281 5.549121 26 C 3.205054 2.506499 1.523988 2.531164 3.006684 27 C 3.591348 3.568493 2.536906 3.623829 3.675715 28 C 4.220115 4.698522 3.806954 4.769013 4.684301 29 C 4.521514 5.054151 4.348047 5.121370 5.137972 30 C 4.215624 4.367803 3.843125 4.414513 4.680412 31 C 3.560054 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536851 4.810823 5.839706 34 H 4.344996 2.644031 1.931056 2.511131 3.073741 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138820 5.719222 5.868827 4.950113 5.679104 37 H 8.631019 6.513446 6.807135 6.304105 7.042811 38 H 10.121035 8.305983 8.554350 8.274362 8.861072 39 H 8.655397 7.268901 6.957688 7.080556 7.202525 40 H 6.863090 5.126793 4.639505 4.612945 4.771889 41 H 3.903436 3.820202 2.739498 3.875166 3.819335 42 H 5.345155 6.099149 5.430978 6.173195 6.107127 43 H 4.869468 5.044342 4.688180 5.085113 5.397613 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000140 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759128 10.320610 6.778023 27 C 4.886954 7.253008 6.586175 10.598141 7.418832 28 C 6.137008 8.538143 7.936203 11.945581 8.800210 29 C 6.574822 8.974271 8.560964 12.969365 9.574444 30 C 5.854364 8.178974 7.946969 12.751157 9.092725 31 C 4.506403 6.813594 6.585581 11.491141 7.752206 32 H 6.800956 8.037798 7.141597 9.013387 7.249257 33 H 5.688446 7.594434 7.199035 11.309710 8.077204 34 H 2.491258 4.247040 3.231132 7.128124 3.831413 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735070 2.724640 4.588615 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027188 2.685653 4.597741 2.150615 41 H 4.925264 7.181243 6.338300 9.865985 6.985617 42 H 7.639987 10.041021 9.639102 13.994549 10.647899 43 H 6.488036 8.719365 8.630780 13.625224 9.850588 44 H 3.343492 5.070227 4.941654 9.816828 6.063082 45 H 2.571173 3.922985 3.505248 8.052833 4.428921 46 H 2.756832 4.791376 4.174452 8.554509 5.069075 47 H 2.695189 4.494796 4.396062 9.427246 5.581499 48 H 3.437663 5.711772 5.399370 10.229824 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038542 9.087099 9.049374 7.956422 6.741358 27 C 8.739941 9.658223 9.424162 8.217708 7.125153 28 C 10.121839 11.044142 10.792499 9.567746 8.495614 29 C 10.855149 11.876517 11.753650 10.587244 9.434998 30 C 10.305348 11.424056 11.462454 10.392201 9.154380 31 C 8.942291 10.082111 10.176095 9.154743 7.887668 32 H 8.048620 8.503693 8.213342 7.426242 6.909822 33 H 9.089025 10.063273 10.127719 9.233019 8.166742 34 H 5.156336 6.042667 5.873921 4.757762 3.575229 35 H 6.798049 8.069637 8.394678 7.545854 6.169772 36 H 2.924922 4.245391 5.261083 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131632 8.763882 7.502341 6.511023 42 H 11.934476 12.946263 12.797311 11.611552 10.479509 43 H 11.012988 12.183745 12.307883 11.286800 10.016974 44 H 7.009444 8.170187 8.489767 7.732973 6.498191 45 H 5.364055 6.455495 6.741304 6.028937 4.846398 46 H 6.425897 7.411584 7.280925 6.125768 4.894336 47 H 6.780940 7.934572 8.076234 7.110924 5.798657 48 H 7.825972 8.926854 8.916376 7.805777 6.523903 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465448 6.248026 7.018900 7.073671 33 H 3.043395 3.535424 3.903460 3.882110 3.429773 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065672 36 H 7.287439 8.326981 9.605652 10.008372 9.166589 37 H 8.326531 9.166690 10.530588 11.147765 10.474256 38 H 10.060936 10.677060 12.063188 12.864140 12.365062 39 H 8.193307 8.272419 9.574408 10.688366 10.633573 40 H 5.932042 6.200050 7.551014 8.542381 8.354854 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347714 3.694717 4.801077 5.517398 5.290664 47 H 4.007778 4.731276 5.657184 5.990696 5.435998 48 H 2.667943 3.178249 3.939114 4.281687 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961674 4.921662 0.000000 35 H 2.796335 7.125310 4.721914 3.516439 0.000000 36 H 7.805334 8.858827 8.519205 5.287650 5.201735 37 H 9.092697 8.513529 9.254339 5.685286 6.805143 38 H 11.009544 9.271948 10.903634 7.066641 8.938742 39 H 9.468705 7.461839 9.518656 5.038167 8.088736 40 H 7.144384 6.516343 7.579661 2.784581 5.628422 41 H 3.371822 5.125753 4.123371 3.185477 4.516189 42 H 3.388289 7.777637 4.644115 6.937029 6.028223 43 H 2.134511 7.867182 3.943998 6.556891 4.533770 44 H 2.798987 5.164916 2.695695 3.630444 2.580866 45 H 4.098878 4.603509 3.799223 2.525210 3.094380 46 H 4.288902 7.318329 6.175759 2.625879 3.062902 47 H 4.442382 8.544995 6.759646 3.896196 2.514974 48 H 3.112252 7.776650 5.646731 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305014 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867453 10.173460 7.452314 5.538386 42 H 11.070580 12.230853 13.938214 11.673703 9.567576 43 H 9.655060 11.096154 13.091506 11.582455 9.261789 44 H 5.956378 7.008703 8.972729 8.261478 6.070564 45 H 4.828843 5.473604 7.276901 6.600866 4.538025 46 H 5.804524 6.861499 8.438856 6.353922 4.009604 47 H 5.388502 6.969291 8.867965 7.527684 5.133049 48 H 6.710690 8.105677 9.918601 8.071374 5.681034 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480497 6.127455 4.755514 4.377112 47 H 4.896289 6.911280 6.020665 4.916137 4.848291 48 H 3.518211 5.184326 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991751682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000133 -0.000003015 -0.000001285 2 9 -0.000000985 -0.000001347 -0.000000274 3 9 0.000001101 0.000003010 0.000000943 4 8 0.000000465 0.000000888 0.000000256 5 7 -0.000002146 0.000000830 0.000000867 6 7 -0.000002028 0.000001406 0.000001293 7 7 -0.000003054 0.000002184 0.000001803 8 7 0.000000662 -0.000000985 -0.000000606 9 7 0.000001259 0.000001205 0.000000129 10 6 -0.000002680 0.000002332 0.000001728 11 6 -0.000002477 0.000001238 0.000001228 12 6 -0.000001445 -0.000000338 0.000000289 13 6 -0.000000102 0.000000017 0.000000013 14 6 0.000000574 -0.000001128 -0.000000610 15 6 0.000001901 -0.000000865 -0.000000910 16 6 0.000000302 -0.000001537 -0.000000841 17 6 0.000000157 -0.000002690 -0.000001201 18 6 0.000000416 -0.000001590 -0.000000672 19 6 0.000001196 0.000000726 0.000000047 20 6 0.000000620 -0.000000959 -0.000000586 21 6 0.000000181 -0.000001486 -0.000000732 22 6 0.000000317 -0.000000926 -0.000000492 23 6 0.000000923 0.000000171 -0.000000225 24 6 0.000001387 0.000000701 -0.000000145 25 6 0.000001186 0.000000152 -0.000000280 26 6 0.000000011 0.000000435 0.000000168 27 6 0.000000542 0.000001549 0.000000488 28 6 0.000000559 0.000001921 0.000000666 29 6 0.000000120 0.000001248 0.000000476 30 6 -0.000000426 0.000000127 0.000000177 31 6 -0.000000485 -0.000000241 0.000000065 32 1 -0.000002888 0.000003002 0.000002102 33 1 -0.000002625 0.000000838 0.000001128 34 1 0.000000508 0.000000569 0.000000096 35 1 0.000000137 -0.000001781 -0.000000792 36 1 0.000000021 -0.000003392 -0.000001435 37 1 -0.000000305 -0.000002357 -0.000000900 38 1 0.000000013 -0.000001369 -0.000000567 39 1 0.000001858 0.000001567 0.000000130 40 1 0.000001553 0.000000563 -0.000000220 41 1 0.000000900 0.000002110 0.000000621 42 1 0.000000162 0.000001588 0.000000619 43 1 -0.000000806 -0.000000437 0.000000048 44 1 -0.000001899 -0.000000903 0.000000146 45 1 -0.000001518 -0.000000591 0.000000215 46 1 0.000002331 -0.000000189 -0.000000755 47 1 0.000002357 -0.000001648 -0.000001377 48 1 0.000002017 -0.000000605 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 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 0.000000161 RMS 0.000000033 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.64132406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 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-0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.633477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.946549 6.664035 2 9 0 -2.012789 10.802615 2.890054 3 9 0 2.349002 9.531864 -0.058547 4 8 0 1.107091 8.410655 4.440567 5 7 0 1.134639 11.169501 5.058014 6 7 0 2.181889 10.899903 5.862981 7 7 0 2.704145 12.552668 4.414221 8 7 0 -0.482824 7.355909 6.490467 9 7 0 3.712382 4.226285 12.040514 10 6 0 3.095846 11.753480 5.441917 11 6 0 1.464708 12.150908 4.199206 12 6 0 -0.086672 10.392510 5.137513 13 6 0 -0.045092 9.172608 4.181974 14 6 0 -1.330086 8.307372 4.365559 15 6 0 -1.303006 7.078765 3.446453 16 6 0 -1.462944 7.860293 5.798201 17 6 0 -2.194767 7.255482 8.035247 18 6 0 -0.875925 7.013148 7.769427 19 6 0 2.938001 4.699459 11.321365 20 6 0 0.107563 6.424891 8.696869 21 6 0 -0.142880 6.373023 10.074342 22 6 0 0.779671 5.805107 10.938677 23 6 0 1.975801 5.286749 10.428235 24 6 0 2.242404 5.340775 9.055902 25 6 0 1.310244 5.907777 8.199576 26 6 0 0.060310 9.664762 2.743497 27 6 0 1.174501 9.354244 1.964883 28 6 0 1.264615 9.844106 0.671040 29 6 0 0.284942 10.642496 0.103246 30 6 0 -0.831516 10.958362 0.871049 31 6 0 -0.921439 10.467656 2.162808 32 1 0 4.075718 11.805787 5.894762 33 1 0 0.778444 12.534918 3.456740 34 1 0 0.975858 7.977042 5.303252 35 1 0 -2.195560 8.927403 4.118240 36 1 0 -2.751318 7.050745 8.937715 37 1 0 -1.056920 6.793915 10.479195 38 1 0 0.584567 5.768072 12.004348 39 1 0 3.171439 4.937878 8.668699 40 1 0 1.505889 5.947173 7.134302 41 1 0 1.965235 8.737814 2.372446 42 1 0 0.398078 11.004578 -0.911454 43 1 0 -1.631140 11.579029 0.484324 44 1 0 -0.934617 11.038095 4.903018 45 1 0 -0.171764 10.052265 6.171080 46 1 0 -0.414803 6.478778 3.655088 47 1 0 -2.190627 6.464193 3.610638 48 1 0 -1.282548 7.385402 2.398279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827333 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661084 4.226016 4.800153 0.000000 5 N 5.455111 3.839395 5.507787 2.827230 0.000000 6 N 5.986230 5.142284 6.079798 3.061830 1.348105 7 N 7.641710 5.256923 5.408977 4.439318 2.188828 8 N 2.555538 5.213784 7.459463 2.800431 4.383104 9 N 9.343929 12.639485 13.281386 9.058459 10.178817 10 C 7.259283 5.789153 5.979001 4.016507 2.082005 11 C 6.584644 3.952816 5.076398 3.765054 1.345234 12 C 4.072697 2.988174 5.802780 2.416310 1.449703 13 C 4.022269 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978159 5.882837 2.440518 3.840072 15 C 3.723146 3.831505 5.624933 2.927586 5.027262 16 C 1.734241 4.173356 7.185163 2.958234 4.271553 17 C 1.717015 6.252062 9.557052 5.015817 5.938721 18 C 2.539576 6.281782 8.832964 4.119064 5.354381 19 C 8.188857 11.525877 12.377457 8.029358 9.183852 20 C 3.984578 7.574923 9.556915 4.801919 6.066917 21 C 4.696791 8.644758 10.902440 6.119951 7.057040 22 C 6.071796 9.876904 11.717100 7.008674 7.967743 23 C 6.755482 10.156662 11.319579 6.809230 8.009594 24 C 6.293522 9.271248 10.032435 5.658129 7.154321 25 C 4.977548 7.949403 9.077974 4.520600 6.130742 26 C 5.240602 2.369373 3.620390 2.355542 2.962332 27 C 6.417431 3.621123 2.346331 2.650267 3.586671 28 C 7.575640 4.072362 1.343759 4.035954 4.584659 29 C 7.801403 3.615453 2.349474 4.946655 5.054646 30 C 6.868288 2.344365 3.607594 4.794837 4.630445 31 C 5.548461 1.353561 4.062747 3.678909 3.619704 32 H 8.064151 6.863274 6.602587 4.738602 3.123292 33 H 6.733428 3.333615 4.882850 4.252701 2.134318 34 H 4.167504 4.768584 5.749076 0.974407 3.205800 35 H 2.834126 2.249059 6.201932 3.358337 4.123155 36 H 2.452945 7.155148 10.634939 6.079557 6.864175 37 H 4.417867 8.635879 11.407921 6.615272 7.303280 38 H 6.771313 10.731413 12.759027 8.029138 8.816438 39 H 7.120633 9.729547 9.896763 5.847975 7.484566 40 H 4.918390 7.346431 8.080713 3.672056 5.632185 41 H 6.582733 4.511761 2.586023 2.262867 3.716889 42 H 8.833862 4.506055 2.588907 5.989596 6.016998 43 H 7.290945 2.556563 4.508561 5.760934 5.360586 44 H 4.095559 2.295632 6.137427 3.359445 2.079209 45 H 3.531094 3.836342 6.740425 2.706479 2.047883 46 H 4.207369 4.672729 5.545361 2.581722 5.135353 47 H 3.480997 4.401451 6.594069 3.918220 5.940725 48 H 4.619072 3.528801 4.881746 3.306427 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478206 6.440022 0.000000 9 N 9.221794 11.336028 7.628717 0.000000 10 C 1.319547 1.359518 5.765845 10.028971 0.000000 11 C 2.201706 1.320548 5.659927 11.372677 2.088753 12 C 2.435185 3.602513 3.347890 10.005326 3.474669 13 C 3.281582 4.363147 2.970041 10.017054 4.256037 14 C 4.614917 5.856614 2.477573 10.049213 5.711662 15 C 5.708344 6.852551 3.164732 10.351262 6.721959 16 C 4.746391 6.426384 1.301641 8.885746 6.005531 17 C 6.095545 8.072878 2.308068 7.753232 7.412688 18 C 5.300153 7.400040 1.381214 6.860127 6.607799 19 C 8.295250 10.461177 6.488170 1.157900 9.184337 20 C 5.688540 7.914100 2.466488 5.385958 6.922313 21 C 6.605510 8.850455 3.731728 4.830876 7.803719 22 C 7.327063 9.581321 4.877033 3.508207 8.423905 23 C 7.238198 9.460044 5.082547 2.596101 8.242359 24 C 6.411109 8.588936 4.250776 3.508679 7.410266 25 C 5.580391 7.773446 2.869361 4.832234 6.705618 26 C 3.969616 4.256899 4.434589 11.373178 4.567132 27 C 4.312663 4.309175 5.217373 11.586852 4.640870 28 C 5.377020 4.839417 6.565851 12.915742 5.455307 29 C 6.069531 5.299604 7.224106 13.979037 6.134890 30 C 5.831244 5.253264 6.684094 13.810315 6.078587 31 C 4.848583 4.749842 5.348269 12.569649 5.342703 32 H 2.099577 2.151986 6.398171 9.764790 1.080719 33 H 3.230004 2.150677 6.133223 12.301322 3.149908 34 H 3.211063 4.971289 1.980666 8.182141 4.333020 35 H 5.108516 6.102235 3.321222 10.943797 6.143111 36 H 6.971839 8.971914 3.350852 7.706125 8.278022 37 H 6.975561 9.170211 4.068830 5.637081 8.198593 38 H 8.161098 10.398720 5.836389 3.487355 9.230229 39 H 6.663108 8.735215 4.893384 3.488283 7.541238 40 H 5.157787 7.243426 2.520723 5.648095 6.253426 41 H 4.111617 4.389526 4.986056 10.811010 4.449064 42 H 7.006133 6.006442 8.299229 14.989440 6.942919 43 H 6.627998 5.931843 7.431496 14.702435 6.852193 44 H 3.263930 3.971579 4.035171 10.905925 4.128779 45 H 2.520536 4.196359 2.732966 9.136678 3.755408 46 H 5.582468 6.869953 2.968730 9.613675 6.583304 47 H 6.623252 7.853284 3.464847 10.531693 7.699152 48 H 6.029776 6.830694 4.169703 11.309378 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826964 3.914084 2.550983 1.534589 0.000000 16 C 5.434823 2.956814 2.518861 1.506650 2.483362 17 C 7.216104 4.762549 4.810841 3.914174 4.677980 18 C 6.679941 4.355453 4.268884 3.669822 4.344515 19 C 10.412484 8.933057 8.937495 8.922827 9.255349 20 C 7.406624 5.333736 5.287488 4.936681 5.475776 21 C 8.395565 6.366452 6.524358 6.143401 6.765566 22 C 9.282184 7.446363 7.594296 7.342907 7.879922 23 C 9.283248 7.636382 7.628872 7.537181 7.918786 24 C 8.400608 6.804292 6.608386 6.600205 6.859771 25 C 7.416435 5.607177 5.351372 5.237278 5.549096 26 C 3.205050 2.506498 1.523988 2.531164 3.006685 27 C 3.591344 3.568493 2.536906 3.623830 3.675717 28 C 4.220109 4.698521 3.806954 4.769014 4.684304 29 C 4.521509 5.054150 4.348047 5.121370 5.137975 30 C 4.215618 4.367802 3.843124 4.414512 4.680414 31 C 3.560049 3.090526 2.553852 3.112222 3.643888 32 H 3.132314 4.460524 5.181539 6.618163 7.567670 33 H 1.081516 2.857155 3.536849 4.810820 5.839704 34 H 4.345003 2.644036 1.931057 2.511128 3.073731 35 H 4.878022 2.762764 2.165341 1.093001 2.159957 36 H 8.138796 5.719201 5.868818 4.950113 5.679115 37 H 8.631005 6.513434 6.807126 6.304103 7.042809 38 H 10.121041 8.305986 8.554348 8.274360 8.861062 39 H 8.655466 7.268946 6.957709 7.080553 7.202493 40 H 6.863148 5.126835 4.639527 4.612942 4.771857 41 H 3.903432 3.820201 2.739498 3.875167 3.819337 42 H 5.345149 6.099149 5.430978 6.173195 6.107131 43 H 4.869463 5.044341 4.688179 5.085112 5.397616 44 H 2.736871 1.091228 2.188881 2.811069 4.234807 45 H 3.312194 1.091452 2.178620 2.765189 4.188675 46 H 6.000140 4.197922 2.769659 2.164778 1.091979 47 H 6.785765 4.710589 3.502179 2.169734 1.092029 48 H 5.787987 4.239837 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264042 1.438200 2.789858 24 C 5.539873 4.939264 3.765080 2.455090 2.421107 25 C 4.155658 3.758778 2.487209 3.722257 1.400410 26 C 3.861039 6.236395 5.759128 10.320618 6.778026 27 C 4.886955 7.253006 6.586175 10.598147 7.418834 28 C 6.137007 8.538140 7.936203 11.945586 8.800212 29 C 6.574820 8.974267 8.560964 12.969372 9.574446 30 C 5.854362 8.178967 7.946968 12.751166 9.092727 31 C 4.506400 6.813586 6.585580 11.491150 7.752209 32 H 6.800957 8.037782 7.141605 9.013452 7.249283 33 H 5.688441 7.594416 7.199037 11.309749 8.077218 34 H 2.491256 4.247035 3.231131 7.128130 3.831416 35 H 2.120782 4.258904 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735073 2.724641 4.588616 2.160761 38 H 6.861920 5.068614 4.649495 2.673397 3.405637 39 H 6.185287 5.879517 4.636442 2.673570 3.405780 40 H 3.776131 4.027186 2.685652 4.597742 2.150615 41 H 4.925266 7.181242 6.338301 9.865989 6.985620 42 H 7.639986 10.041017 9.639102 13.994556 10.647901 43 H 6.488033 8.719357 8.630779 13.625234 9.850590 44 H 3.343487 5.070208 4.941654 9.816856 6.063093 45 H 2.571171 3.922965 3.505251 8.052864 4.428936 46 H 2.756831 4.791381 4.174442 8.554477 5.069056 47 H 2.695191 4.494811 4.396058 9.427218 5.581485 48 H 3.437663 5.711780 5.399365 10.229799 6.521290 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038540 9.087100 9.049381 7.956435 6.741370 27 C 8.739938 9.658222 9.424167 8.217719 7.125164 28 C 10.121835 11.044141 10.792504 9.567757 8.495624 29 C 10.855146 11.876517 11.753656 10.587255 9.435008 30 C 10.305346 11.424057 11.462462 10.392213 9.154390 31 C 8.942290 10.082113 10.176103 9.154756 7.887678 32 H 8.048627 8.503715 8.213397 7.426320 6.909887 33 H 9.089029 10.063286 10.127751 9.233065 8.166780 34 H 5.156332 6.042665 5.873927 4.757775 3.575243 35 H 6.798051 8.069640 8.394680 7.545855 6.169773 36 H 2.924924 4.245392 5.261083 5.279700 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328001 9.131629 8.763886 7.502352 6.511035 42 H 11.934474 12.946262 12.797317 11.611563 10.479518 43 H 11.012987 12.183747 12.307891 11.286811 10.016983 44 H 7.009447 8.170198 8.489790 7.733005 6.498220 45 H 5.364058 6.455506 6.741331 6.028976 4.846434 46 H 6.425882 7.411563 7.280896 6.125732 4.894303 47 H 6.780934 7.934559 8.076208 7.110889 5.798625 48 H 7.825963 8.926840 8.916354 7.805750 6.523879 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465444 6.248020 7.018895 7.073667 33 H 3.043391 3.535419 3.903454 3.882103 3.429767 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065669 36 H 7.287432 8.326977 9.605649 10.008366 9.166581 37 H 8.326523 9.166681 10.530579 11.147757 10.474249 38 H 10.060934 10.677055 12.063183 12.864137 12.365061 39 H 8.193325 8.272436 9.574424 10.688382 10.633589 40 H 5.932060 6.200068 7.551030 8.542396 8.354868 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916489 4.968061 4.034075 45 H 3.457216 4.471214 5.688317 6.113556 5.417251 46 H 3.347719 3.694724 4.801085 5.517406 5.290670 47 H 4.007779 4.731278 5.657185 5.990697 5.435999 48 H 2.667944 3.178248 3.939114 4.281690 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972782 4.165044 0.000000 34 H 4.434555 4.961684 4.921667 0.000000 35 H 2.796333 7.125311 4.721911 3.516437 0.000000 36 H 7.805324 8.858804 8.519181 5.287645 5.201735 37 H 9.092690 8.513511 9.254325 5.685276 6.805146 38 H 11.009543 9.271957 10.903641 7.066636 8.938745 39 H 9.468722 7.461945 9.518716 5.038187 8.088737 40 H 7.144399 6.516428 7.579711 2.784609 5.628421 41 H 3.371822 5.125749 4.123367 3.185477 4.516188 42 H 3.388289 7.777631 4.644108 6.937029 6.028220 43 H 2.134511 7.867177 3.943992 6.556891 4.533767 44 H 2.798986 5.164916 2.695695 3.630447 2.580867 45 H 4.098878 4.603509 3.799224 2.525216 3.094384 46 H 4.288907 7.318329 6.175759 2.625867 3.062902 47 H 4.442382 8.544995 6.759642 3.896188 2.514973 48 H 3.112255 7.776645 5.646728 3.726835 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305018 0.000000 38 H 4.709312 2.464331 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753313 4.298054 4.959663 2.479336 0.000000 41 H 8.258016 8.867443 10.173453 7.452331 5.538407 42 H 11.070574 12.230846 13.938210 11.673718 9.567590 43 H 9.655049 11.096148 13.091506 11.582471 9.261801 44 H 5.956353 7.008693 8.972734 8.261519 6.070600 45 H 4.828818 5.473591 7.276906 6.600914 4.538072 46 H 5.804532 6.861491 8.438838 6.353881 4.009563 47 H 5.388522 6.969296 8.867957 7.527641 5.133007 48 H 6.710700 8.105675 9.918590 8.071341 5.681003 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965340 4.505842 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523208 6.480505 6.127461 4.755513 4.377110 47 H 4.896291 6.911281 6.020665 4.916136 4.848292 48 H 3.518207 5.184329 4.622905 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990440714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000021 0.000012 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000003097 -0.000001278 2 9 -0.000001032 -0.000001272 -0.000000270 3 9 0.000001014 0.000002984 0.000000984 4 8 0.000000393 0.000000932 0.000000190 5 7 -0.000001859 0.000000497 0.000001045 6 7 -0.000002348 0.000001575 0.000001023 7 7 -0.000002791 0.000002290 0.000001682 8 7 0.000000577 -0.000000732 -0.000000458 9 7 0.000001359 0.000001250 0.000000217 10 6 -0.000002648 0.000002184 0.000001831 11 6 -0.000002754 0.000001302 0.000001438 12 6 -0.000001396 0.000000001 0.000000352 13 6 -0.000000013 -0.000000186 0.000000079 14 6 0.000000507 -0.000001036 -0.000000689 15 6 0.000001864 -0.000000930 -0.000000967 16 6 0.000000784 -0.000001703 -0.000000602 17 6 0.000000165 -0.000002827 -0.000001190 18 6 0.000000521 -0.000001477 -0.000001097 19 6 0.000000831 0.000000848 -0.000000272 20 6 0.000000562 -0.000000971 -0.000000649 21 6 0.000000146 -0.000001592 -0.000000522 22 6 0.000000388 -0.000001031 -0.000000496 23 6 0.000001119 0.000000117 -0.000000147 24 6 0.000001423 0.000000777 0.000000033 25 6 0.000001318 0.000000153 -0.000000327 26 6 -0.000000007 0.000000416 0.000000202 27 6 0.000000463 0.000001516 0.000000528 28 6 0.000000690 0.000001936 0.000000496 29 6 0.000000057 0.000001252 0.000000579 30 6 -0.000000413 0.000000177 0.000000186 31 6 -0.000000408 -0.000000257 -0.000000094 32 1 -0.000002837 0.000002990 0.000002081 33 1 -0.000002672 0.000000881 0.000001093 34 1 0.000000505 0.000000568 0.000000098 35 1 0.000000135 -0.000001776 -0.000000763 36 1 -0.000000049 -0.000003419 -0.000001422 37 1 -0.000000357 -0.000002426 -0.000000906 38 1 -0.000000043 -0.000001398 -0.000000608 39 1 0.000001867 0.000001660 0.000000111 40 1 0.000001581 0.000000605 -0.000000181 41 1 0.000000901 0.000002050 0.000000627 42 1 0.000000172 0.000001592 0.000000619 43 1 -0.000000776 -0.000000415 0.000000061 44 1 -0.000001880 -0.000000970 0.000000229 45 1 -0.000001529 -0.000000612 0.000000117 46 1 0.000002332 -0.000000184 -0.000000741 47 1 0.000002362 -0.000001650 -0.000001377 48 1 0.000001996 -0.000000594 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000730 RMS 0.000000135 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= -1.09D-11 DEPred=-9.63D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.70484441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18560 0.81440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 0.00000 2.49547 R13 2.45975 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 0.00000 -0.00000 2.06255 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91080 0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.302584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946522 6.664027 2 9 0 -2.012785 10.802626 2.890060 3 9 0 2.348993 9.531855 -0.058551 4 8 0 1.107085 8.410646 4.440562 5 7 0 1.134651 11.169489 5.058017 6 7 0 2.181899 10.899882 5.862984 7 7 0 2.704167 12.552645 4.414226 8 7 0 -0.482827 7.355915 6.490467 9 7 0 3.712395 4.226324 12.040521 10 6 0 3.095861 11.753454 5.441922 11 6 0 1.464726 12.150894 4.199211 12 6 0 -0.086666 10.392506 5.137515 13 6 0 -0.045095 9.172605 4.181973 14 6 0 -1.330093 8.307376 4.365559 15 6 0 -1.303024 7.078773 3.446447 16 6 0 -1.462949 7.860291 5.798199 17 6 0 -2.194776 7.255456 8.035238 18 6 0 -0.875929 7.013142 7.769423 19 6 0 2.938011 4.699489 11.321370 20 6 0 0.107562 6.424893 8.696867 21 6 0 -0.142893 6.373005 10.074338 22 6 0 0.779662 5.805097 10.938674 23 6 0 1.975808 5.286770 10.428238 24 6 0 2.242422 5.340816 9.055908 25 6 0 1.310258 5.907809 8.199580 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174494 9.354239 1.964880 28 6 0 1.264609 9.844103 0.671038 29 6 0 0.284939 10.642500 0.103247 30 6 0 -0.831515 10.958370 0.871053 31 6 0 -0.921439 10.467662 2.162811 32 1 0 4.075733 11.805753 5.894767 33 1 0 0.778465 12.534910 3.456745 34 1 0 0.975853 7.977037 5.303249 35 1 0 -2.195565 8.927414 4.118247 36 1 0 -2.751329 7.050708 8.937702 37 1 0 -1.056945 6.793873 10.479187 38 1 0 0.584549 5.768047 12.004343 39 1 0 3.171469 4.937943 8.668708 40 1 0 1.505913 5.947221 7.134308 41 1 0 1.965225 8.737804 2.372441 42 1 0 0.398076 11.004582 -0.911452 43 1 0 -1.631136 11.579043 0.484330 44 1 0 -0.934607 11.038098 4.903022 45 1 0 -0.171760 10.052259 6.171081 46 1 0 -0.414822 6.478782 3.655074 47 1 0 -2.190647 6.464204 3.610634 48 1 0 -1.282572 7.385415 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827348 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455133 3.839398 5.507789 2.827229 0.000000 6 N 5.986250 5.142287 6.079803 3.061831 1.348105 7 N 7.641733 5.256928 5.408980 4.439315 2.188829 8 N 2.555538 5.213782 7.459461 2.800427 4.383092 9 N 9.343929 12.639477 13.281381 9.058453 10.178785 10 C 7.259303 5.789157 5.979007 4.016506 2.082005 11 C 6.584668 3.952821 5.076400 3.765052 1.345234 12 C 4.072719 2.988175 5.802781 2.416310 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723132 3.831502 5.624931 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958233 4.271555 17 C 1.717015 6.252071 9.557052 5.015820 5.938735 18 C 2.539577 6.281785 8.832962 4.119064 5.354379 19 C 8.188857 11.525869 12.377452 8.029353 9.183822 20 C 3.984578 7.574921 9.556912 4.801916 6.066905 21 C 4.696791 8.644761 10.902444 6.119956 7.057043 22 C 6.071796 9.876905 11.717102 7.008678 7.967738 23 C 6.755482 10.156657 11.319574 6.809225 8.009569 24 C 6.293523 9.271237 10.032424 5.658115 7.154279 25 C 4.977550 7.949393 9.077963 4.520585 6.130704 26 C 5.240609 2.369373 3.620390 2.355542 2.962334 27 C 6.417435 3.621123 2.346331 2.650266 3.586672 28 C 7.575644 4.072362 1.343759 4.035953 4.584661 29 C 7.801409 3.615453 2.349474 4.946654 5.054648 30 C 6.868297 2.344364 3.607595 4.794837 4.630448 31 C 5.548471 1.353561 4.062746 3.678909 3.619707 32 H 8.064170 6.863278 6.602594 4.738601 3.123292 33 H 6.733453 3.333620 4.882848 4.252697 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205793 35 H 2.834128 2.249060 6.201934 3.358337 4.123154 36 H 2.452944 7.155160 10.634940 6.079561 6.864193 37 H 4.417866 8.635890 11.407931 6.615284 7.303300 38 H 6.771312 10.731417 12.759034 8.029145 8.816442 39 H 7.120634 9.729531 9.896745 5.847955 7.484510 40 H 4.918393 7.346417 8.080694 3.672029 5.632131 41 H 6.582734 4.511761 2.586023 2.262866 3.716889 42 H 8.833868 4.506055 2.588907 5.989595 6.017001 43 H 7.290956 2.556563 4.508561 5.760934 5.360590 44 H 4.095586 2.295634 6.137426 3.359446 2.079209 45 H 3.531118 3.836343 6.740425 2.706480 2.047883 46 H 4.207358 4.672725 5.545353 2.581723 5.135353 47 H 3.480974 4.401450 6.594068 3.918221 5.940726 48 H 4.619059 3.528795 4.881748 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478192 6.440009 0.000000 9 N 9.221755 11.335984 7.628717 0.000000 10 C 1.319548 1.359518 5.765831 10.028924 0.000000 11 C 2.201706 1.320548 5.659916 11.372642 2.088753 12 C 2.435184 3.602513 3.347881 10.005306 3.474669 13 C 3.281583 4.363147 2.970037 10.017046 4.256038 14 C 4.614917 5.856615 2.477574 10.049215 5.711662 15 C 5.708346 6.852551 3.164742 10.351280 6.721960 16 C 4.746391 6.426385 1.301641 8.885746 6.005531 17 C 6.095557 8.072892 2.308068 7.753232 7.412700 18 C 5.300149 7.400036 1.381214 6.860128 6.607794 19 C 8.295213 10.461137 6.488170 1.157900 9.184293 20 C 5.688523 7.914084 2.466488 5.385958 6.922295 21 C 6.605511 8.850456 3.731729 4.830875 7.803720 22 C 7.327055 9.581313 4.877034 3.508207 8.423896 23 C 7.238166 9.460010 5.082547 2.596101 8.242322 24 C 6.411056 8.588882 4.250775 3.508679 7.410208 25 C 5.580344 7.773399 2.869361 4.832234 6.705567 26 C 3.969619 4.256901 4.434586 11.373170 4.567135 27 C 4.312667 4.309177 5.217370 11.586846 4.640874 28 C 5.377025 4.839420 6.565848 12.915736 5.455313 29 C 6.069536 5.299609 7.224104 13.979030 6.134896 30 C 5.831249 5.253269 6.684092 13.810307 6.078592 31 C 4.848587 4.749846 5.348267 12.569641 5.342708 32 H 2.099577 2.151986 6.398155 9.764735 1.080719 33 H 3.230004 2.150677 6.133214 12.301290 3.149908 34 H 3.211056 4.971280 1.980663 8.182136 4.333012 35 H 5.108515 6.102235 3.321221 10.943795 6.143110 36 H 6.971855 8.971933 3.350852 7.706125 8.278039 37 H 6.975583 9.170233 4.068832 5.637081 8.198615 38 H 8.161100 10.398723 5.836390 3.487355 9.230231 39 H 6.663037 8.735141 4.893384 3.488283 7.541158 40 H 5.157720 7.243362 2.520721 5.648094 6.253355 41 H 4.111621 4.389526 4.986052 10.811005 4.449067 42 H 7.006138 6.006447 8.299227 14.989433 6.942926 43 H 6.628002 5.931849 7.431494 14.702427 6.852199 44 H 3.263929 3.971580 4.035164 10.905905 4.128779 45 H 2.520535 4.196359 2.732954 9.136657 3.755408 46 H 5.582469 6.869951 2.968744 9.613699 6.583304 47 H 6.623253 7.853285 3.464857 10.531714 7.699152 48 H 6.029780 6.830697 4.169712 11.309397 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216119 4.762563 4.810846 3.914174 4.677974 18 C 6.679939 4.355454 4.268884 3.669823 4.344518 19 C 10.412452 8.933038 8.937487 8.922829 9.255365 20 C 7.406612 5.333729 5.287485 4.936682 5.475785 21 C 8.395569 6.366457 6.524362 6.143403 6.765571 22 C 9.282178 7.446361 7.594297 7.342909 7.879930 23 C 9.283221 7.636366 7.628866 7.537182 7.918801 24 C 8.400564 6.804265 6.608372 6.600206 6.859791 25 C 7.416396 5.607151 5.351359 5.237279 5.549114 26 C 3.205051 2.506499 1.523988 2.531164 3.006684 27 C 3.591344 3.568493 2.536906 3.623829 3.675715 28 C 4.220111 4.698522 3.806954 4.769014 4.684302 29 C 4.521512 5.054151 4.348047 5.121370 5.137972 30 C 4.215623 4.367803 3.843125 4.414513 4.680411 31 C 3.560053 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536849 4.810821 5.839703 34 H 4.344996 2.644032 1.931056 2.511130 3.073739 35 H 4.878023 2.762762 2.165341 1.093001 2.159957 36 H 8.138816 5.719218 5.868825 4.950113 5.679107 37 H 8.631026 6.513452 6.807137 6.304106 7.042809 38 H 10.121045 8.305991 8.554353 8.274363 8.861068 39 H 8.655406 7.268908 6.957690 7.080553 7.202517 40 H 6.863094 5.126797 4.639506 4.612942 4.771882 41 H 3.903431 3.820201 2.739498 3.875166 3.819336 42 H 5.345152 6.099149 5.430978 6.173195 6.107127 43 H 4.869468 5.044342 4.688180 5.085113 5.397613 44 H 2.736872 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000137 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236399 5.759129 10.320611 6.778023 27 C 4.886954 7.253008 6.586175 10.598141 7.418832 28 C 6.137008 8.538142 7.936203 11.945580 8.800209 29 C 6.574821 8.974270 8.560964 12.969366 9.574444 30 C 5.854364 8.178973 7.946969 12.751159 9.092725 31 C 4.506402 6.813593 6.585581 11.491143 7.752207 32 H 6.800956 8.037792 7.141598 9.013402 7.249262 33 H 5.688445 7.594432 7.199037 11.309720 8.077208 34 H 2.491257 4.247038 3.231131 7.128125 3.831413 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818063 2.735070 2.724641 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776131 4.027189 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338300 9.865984 6.985617 42 H 7.639987 10.041021 9.639102 13.994549 10.647899 43 H 6.488036 8.719364 8.630781 13.625227 9.850589 44 H 3.343492 5.070225 4.941656 9.816838 6.063088 45 H 2.571173 3.922981 3.505251 8.052844 4.428928 46 H 2.756832 4.791377 4.174450 8.554500 5.069070 47 H 2.695189 4.494798 4.396060 9.427237 5.581494 48 H 3.437663 5.711774 5.399369 10.229817 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038544 9.087101 9.049376 7.956423 6.741358 27 C 8.739942 9.658224 9.424162 8.217707 7.125152 28 C 10.121840 11.044143 10.792499 9.567745 8.495612 29 C 10.855150 11.876519 11.753651 10.587243 9.434997 30 C 10.305350 11.424059 11.462456 10.392202 9.154380 31 C 8.942294 10.082114 10.176098 9.154744 7.887668 32 H 8.048626 8.503703 8.213354 7.426254 6.909831 33 H 9.089033 10.063282 10.127728 9.233026 8.166746 34 H 5.156336 6.042668 5.873922 4.757762 3.575229 35 H 6.798051 8.069638 8.394678 7.545853 6.169772 36 H 2.924921 4.245390 5.261084 5.279703 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131631 8.763881 7.502339 6.511022 42 H 11.934477 12.946264 12.797312 11.611551 10.479508 43 H 11.012991 12.183748 12.307886 11.286801 10.016974 44 H 7.009451 8.170196 8.489775 7.732980 6.498197 45 H 5.364062 6.455504 6.741314 6.028946 4.846406 46 H 6.425892 7.411577 7.280917 6.125759 4.894328 47 H 6.780935 7.934565 8.076225 7.110914 5.798649 48 H 7.825969 8.926849 8.916370 7.805770 6.523897 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465449 6.248027 7.018902 7.073673 33 H 3.043391 3.535417 3.903453 3.882104 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021998 4.969544 5.021418 4.065672 36 H 7.287437 8.326980 9.605651 10.008370 9.166588 37 H 8.326533 9.166691 10.530589 11.147767 10.474259 38 H 10.060939 10.677061 12.063189 12.864142 12.365066 39 H 8.193307 8.272418 9.574406 10.688365 10.633572 40 H 5.932041 6.200048 7.551011 8.542379 8.354852 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417252 46 H 3.347714 3.694717 4.801077 5.517398 5.290663 47 H 4.007778 4.731277 5.657184 5.990697 5.435998 48 H 2.667943 3.178250 3.939114 4.281687 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961676 4.921661 0.000000 35 H 2.796335 7.125310 4.721913 3.516438 0.000000 36 H 7.805332 8.858820 8.519202 5.287648 5.201735 37 H 9.092700 8.513533 9.254346 5.685287 6.805146 38 H 11.009548 9.271957 10.903645 7.066642 8.938744 39 H 9.468706 7.461854 9.518662 5.038168 8.088735 40 H 7.144383 6.516351 7.579663 2.784581 5.628420 41 H 3.371822 5.125753 4.123364 3.185477 4.516189 42 H 3.388289 7.777639 4.644109 6.937029 6.028223 43 H 2.134511 7.867184 3.943997 6.556891 4.533770 44 H 2.798987 5.164916 2.695696 3.630445 2.580867 45 H 4.098878 4.603509 3.799224 2.525212 3.094380 46 H 4.288901 7.318329 6.175755 2.625876 3.062902 47 H 4.442382 8.544994 6.759643 3.896194 2.514974 48 H 3.112251 7.776650 5.646727 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867453 10.173459 7.452312 5.538384 42 H 11.070579 12.230856 13.938216 11.673701 9.567574 43 H 9.655058 11.096158 13.091510 11.582455 9.261787 44 H 5.956374 7.008711 8.972738 8.261485 6.070568 45 H 4.828838 5.473610 7.276911 6.600875 4.538031 46 H 5.804526 6.861496 8.438850 6.353912 4.009595 47 H 5.388506 6.969288 8.867959 7.527674 5.133041 48 H 6.710692 8.105676 9.918597 8.071366 5.681027 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480497 6.127454 4.755514 4.377112 47 H 4.896290 6.911280 6.020665 4.916137 4.848291 48 H 3.518211 5.184327 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991583053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000063 -0.000003028 -0.000001298 2 9 -0.000000985 -0.000001326 -0.000000263 3 9 0.000001105 0.000002997 0.000000929 4 8 0.000000446 0.000000858 0.000000244 5 7 -0.000002023 0.000000759 0.000000926 6 7 -0.000002131 0.000001454 0.000001206 7 7 -0.000002959 0.000002267 0.000001831 8 7 0.000000583 -0.000000910 -0.000000576 9 7 0.000001265 0.000001221 0.000000141 10 6 -0.000002674 0.000002251 0.000001720 11 6 -0.000002591 0.000001217 0.000001283 12 6 -0.000001475 -0.000000302 0.000000303 13 6 -0.000000105 0.000000040 0.000000013 14 6 0.000000576 -0.000001124 -0.000000629 15 6 0.000001922 -0.000000865 -0.000000913 16 6 0.000000466 -0.000001588 -0.000000766 17 6 0.000000128 -0.000002726 -0.000001185 18 6 0.000000446 -0.000001550 -0.000000819 19 6 0.000001080 0.000000781 -0.000000067 20 6 0.000000629 -0.000000978 -0.000000572 21 6 0.000000174 -0.000001517 -0.000000665 22 6 0.000000423 -0.000000989 -0.000000522 23 6 0.000000958 0.000000161 -0.000000174 24 6 0.000001382 0.000000712 -0.000000030 25 6 0.000001231 0.000000144 -0.000000300 26 6 -0.000000021 0.000000420 0.000000176 27 6 0.000000535 0.000001539 0.000000484 28 6 0.000000543 0.000001933 0.000000678 29 6 0.000000121 0.000001252 0.000000476 30 6 -0.000000408 0.000000140 0.000000179 31 6 -0.000000456 -0.000000261 0.000000052 32 1 -0.000002875 0.000003007 0.000002093 33 1 -0.000002635 0.000000856 0.000001110 34 1 0.000000509 0.000000574 0.000000084 35 1 0.000000128 -0.000001768 -0.000000790 36 1 0.000000016 -0.000003400 -0.000001427 37 1 -0.000000322 -0.000002357 -0.000000908 38 1 0.000000003 -0.000001366 -0.000000590 39 1 0.000001846 0.000001586 0.000000123 40 1 0.000001547 0.000000572 -0.000000214 41 1 0.000000899 0.000002099 0.000000616 42 1 0.000000160 0.000001587 0.000000624 43 1 -0.000000802 -0.000000432 0.000000049 44 1 -0.000001891 -0.000000917 0.000000159 45 1 -0.000001506 -0.000000579 0.000000183 46 1 0.000002319 -0.000000184 -0.000000758 47 1 0.000002345 -0.000001655 -0.000001378 48 1 0.000002012 -0.000000606 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 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 0.000000087 RMS 0.000000013 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 4.32D-11 DEPred=-6.30D-11 R=-6.85D-01 Trust test=-6.85D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.98266165D-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= 1.98114449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.681211D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.946515 6.664023 2 9 0 -2.012784 10.802629 2.890062 3 9 0 2.348990 9.531855 -0.058554 4 8 0 1.107084 8.410643 4.440559 5 7 0 1.134653 11.169485 5.058018 6 7 0 2.181901 10.899876 5.862984 7 7 0 2.704169 12.552643 4.414230 8 7 0 -0.482827 7.355915 6.490466 9 7 0 3.712397 4.226333 12.040524 10 6 0 3.095864 11.753448 5.441923 11 6 0 1.464728 12.150893 4.199215 12 6 0 -0.086665 10.392503 5.137516 13 6 0 -0.045095 9.172604 4.181972 14 6 0 -1.330094 8.307375 4.365558 15 6 0 -1.303027 7.078774 3.446445 16 6 0 -1.462950 7.860289 5.798198 17 6 0 -2.194778 7.255450 8.035235 18 6 0 -0.875930 7.013140 7.769422 19 6 0 2.938013 4.699497 11.321373 20 6 0 0.107562 6.424893 8.696867 21 6 0 -0.142893 6.373007 10.074338 22 6 0 0.779662 5.805102 10.938675 23 6 0 1.975808 5.286775 10.428239 24 6 0 2.242423 5.340819 9.055909 25 6 0 1.310258 5.907810 8.199580 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174493 9.354238 1.964878 28 6 0 1.264607 9.844104 0.671037 29 6 0 0.284938 10.642503 0.103248 30 6 0 -0.831515 10.958374 0.871055 31 6 0 -0.921439 10.467664 2.162813 32 1 0 4.075736 11.805746 5.894768 33 1 0 0.778466 12.534911 3.456751 34 1 0 0.975853 7.977034 5.303246 35 1 0 -2.195565 8.927414 4.118247 36 1 0 -2.751331 7.050701 8.937698 37 1 0 -1.056946 6.793875 10.479186 38 1 0 0.584549 5.768053 12.004344 39 1 0 3.171470 4.937947 8.668711 40 1 0 1.505914 5.947221 7.134309 41 1 0 1.965224 8.737802 2.372438 42 1 0 0.398075 11.004586 -0.911451 43 1 0 -1.631135 11.579048 0.484333 44 1 0 -0.934604 11.038096 4.903024 45 1 0 -0.171758 10.052255 6.171081 46 1 0 -0.414826 6.478781 3.655071 47 1 0 -2.190650 6.464206 3.610631 48 1 0 -1.282574 7.385417 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827349 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455137 3.839398 5.507790 2.827229 0.000000 6 N 5.986253 5.142286 6.079803 3.061830 1.348105 7 N 7.641736 5.256927 5.408984 4.439318 2.188829 8 N 2.555538 5.213781 7.459461 2.800427 4.383089 9 N 9.343929 12.639474 13.281382 9.058453 10.178777 10 C 7.259307 5.789157 5.979008 4.016506 2.082005 11 C 6.584672 3.952820 5.076403 3.765054 1.345234 12 C 4.072722 2.988174 5.802781 2.416310 1.449703 13 C 4.022279 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723129 3.831503 5.624931 2.927588 5.027263 16 C 1.734242 4.173360 7.185162 2.958234 4.271555 17 C 1.717015 6.252072 9.557053 5.015821 5.938737 18 C 2.539577 6.281784 8.832963 4.119064 5.354377 19 C 8.188857 11.525866 12.377453 8.029352 9.183815 20 C 3.984578 7.574920 9.556913 4.801916 6.066901 21 C 4.696791 8.644759 10.902444 6.119956 7.057038 22 C 6.071796 9.876902 11.717103 7.008677 7.967732 23 C 6.755482 10.156654 11.319576 6.809225 8.009563 24 C 6.293523 9.271236 10.032426 5.658115 7.154273 25 C 4.977550 7.949393 9.077964 4.520585 6.130699 26 C 5.240610 2.369373 3.620390 2.355542 2.962334 27 C 6.417435 3.621123 2.346331 2.650266 3.586673 28 C 7.575644 4.072362 1.343759 4.035953 4.584662 29 C 7.801410 3.615453 2.349474 4.946654 5.054649 30 C 6.868298 2.344365 3.607595 4.794837 4.630448 31 C 5.548472 1.353561 4.062746 3.678909 3.619707 32 H 8.064173 6.863278 6.602595 4.738601 3.123292 33 H 6.733456 3.333620 4.882854 4.252700 2.134318 34 H 4.167510 4.768584 5.749076 0.974407 3.205792 35 H 2.834128 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155160 10.634940 6.079562 6.864195 37 H 4.417866 8.635886 11.407931 6.615284 7.303296 38 H 6.771312 10.731413 12.759034 8.029145 8.816435 39 H 7.120634 9.729531 9.896747 5.847955 7.484504 40 H 4.918393 7.346417 8.080696 3.672029 5.632127 41 H 6.582735 4.511761 2.586023 2.262866 3.716890 42 H 8.833869 4.506055 2.588908 5.989595 6.017001 43 H 7.290956 2.556563 4.508561 5.760934 5.360589 44 H 4.095590 2.295633 6.137427 3.359446 2.079209 45 H 3.531122 3.836342 6.740425 2.706480 2.047883 46 H 4.207355 4.672726 5.545353 2.581723 5.135353 47 H 3.480970 4.401451 6.594067 3.918220 5.940726 48 H 4.619057 3.528796 4.881747 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440007 0.000000 9 N 9.221746 11.335974 7.628717 0.000000 10 C 1.319548 1.359518 5.765828 10.028914 0.000000 11 C 2.201706 1.320549 5.659914 11.372634 2.088753 12 C 2.435184 3.602513 3.347878 10.005301 3.474669 13 C 3.281582 4.363149 2.970036 10.017044 4.256038 14 C 4.614916 5.856616 2.477574 10.049215 5.711662 15 C 5.708345 6.852553 3.164744 10.351284 6.721961 16 C 4.746390 6.426385 1.301641 8.885746 6.005531 17 C 6.095558 8.072893 2.308068 7.753232 7.412701 18 C 5.300147 7.400035 1.381214 6.860127 6.607792 19 C 8.295204 10.461128 6.488171 1.157900 9.184284 20 C 5.688519 7.914080 2.466488 5.385958 6.922290 21 C 6.605506 8.850451 3.731728 4.830875 7.803715 22 C 7.327048 9.581306 4.877034 3.508206 8.423888 23 C 7.238158 9.460003 5.082547 2.596100 8.242314 24 C 6.411049 8.588876 4.250776 3.508679 7.410200 25 C 5.580337 7.773395 2.869361 4.832234 6.705561 26 C 3.969619 4.256903 4.434585 11.373170 4.567136 27 C 4.312667 4.309180 5.217370 11.586846 4.640875 28 C 5.377024 4.839424 6.565848 12.915737 5.455314 29 C 6.069536 5.299612 7.224104 13.979030 6.134896 30 C 5.831248 5.253271 6.684092 13.810306 6.078592 31 C 4.848586 4.749847 5.348266 12.569639 5.342708 32 H 2.099577 2.151986 6.398152 9.764724 1.080719 33 H 3.230004 2.150677 6.133212 12.301283 3.149908 34 H 3.211053 4.971280 1.980663 8.182135 4.333011 35 H 5.108515 6.102236 3.321221 10.943795 6.143110 36 H 6.971858 8.971935 3.350852 7.706125 8.278041 37 H 6.975579 9.170228 4.068831 5.637080 8.198610 38 H 8.161094 10.398715 5.836390 3.487354 9.230224 39 H 6.663029 8.735135 4.893384 3.488283 7.541150 40 H 5.157714 7.243359 2.520723 5.648094 6.253350 41 H 4.111621 4.389530 4.986053 10.811006 4.449069 42 H 7.006138 6.006450 8.299227 14.989433 6.942926 43 H 6.628001 5.931850 7.431494 14.702425 6.852199 44 H 3.263929 3.971580 4.035162 10.905899 4.128779 45 H 2.520535 4.196359 2.732951 9.136651 3.755408 46 H 5.582468 6.869953 2.968747 9.613705 6.583304 47 H 6.623252 7.853286 3.464860 10.531720 7.699153 48 H 6.029779 6.830698 4.169714 11.309401 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216120 4.762564 4.810847 3.914174 4.677973 18 C 6.679938 4.355452 4.268883 3.669823 4.344520 19 C 10.412445 8.933033 8.937486 8.922829 9.255369 20 C 7.406608 5.333726 5.287484 4.936682 5.475788 21 C 8.395563 6.366453 6.524360 6.143403 6.765573 22 C 9.282171 7.446356 7.594296 7.342909 7.879933 23 C 9.283214 7.636361 7.628864 7.537183 7.918805 24 C 8.400559 6.804261 6.608371 6.600207 6.859795 25 C 7.416392 5.607148 5.351358 5.237280 5.549118 26 C 3.205053 2.506499 1.523988 2.531164 3.006684 27 C 3.591348 3.568493 2.536906 3.623829 3.675715 28 C 4.220114 4.698522 3.806954 4.769013 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137973 30 C 4.215624 4.367803 3.843124 4.414513 4.680412 31 C 3.560054 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536851 4.810823 5.839705 34 H 4.344996 2.644032 1.931056 2.511130 3.073740 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138817 5.719220 5.868826 4.950113 5.679106 37 H 8.631021 6.513448 6.807135 6.304105 7.042810 38 H 10.121038 8.305986 8.554351 8.274362 8.861071 39 H 8.655401 7.268904 6.957689 7.080555 7.202522 40 H 6.863091 5.126794 4.639506 4.612944 4.771886 41 H 3.903435 3.820202 2.739498 3.875166 3.819336 42 H 5.345155 6.099149 5.430978 6.173195 6.107128 43 H 4.869468 5.044342 4.688180 5.085113 5.397613 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000140 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759128 10.320611 6.778023 27 C 4.886954 7.253008 6.586175 10.598142 7.418832 28 C 6.137008 8.538143 7.936203 11.945581 8.800210 29 C 6.574821 8.974271 8.560964 12.969366 9.574444 30 C 5.854364 8.178974 7.946969 12.751158 9.092725 31 C 4.506403 6.813594 6.585581 11.491142 7.752206 32 H 6.800956 8.037794 7.141597 9.013392 7.249258 33 H 5.688445 7.594432 7.199036 11.309714 8.077205 34 H 2.491257 4.247039 3.231132 7.128125 3.831413 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724640 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597741 2.150615 41 H 4.925264 7.181243 6.338300 9.865985 6.985618 42 H 7.639987 10.041021 9.639102 13.994550 10.647899 43 H 6.488036 8.719364 8.630780 13.625225 9.850588 44 H 3.343492 5.070226 4.941654 9.816832 6.063084 45 H 2.571173 3.922983 3.505249 8.052838 4.428924 46 H 2.756832 4.791376 4.174451 8.554505 5.069073 47 H 2.695189 4.494797 4.396061 9.427243 5.581498 48 H 3.437663 5.711773 5.399370 10.229821 6.521301 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087100 9.049375 7.956423 6.741358 27 C 8.739942 9.658224 9.424163 8.217708 7.125153 28 C 10.121839 11.044143 10.792500 9.567746 8.495614 29 C 10.855149 11.876518 11.753651 10.587244 9.434998 30 C 10.305349 11.424057 11.462455 10.392202 9.154380 31 C 8.942292 10.082112 10.176096 9.154744 7.887668 32 H 8.048621 8.503695 8.213346 7.426246 6.909825 33 H 9.089027 10.063276 10.127722 9.233022 8.166744 34 H 5.156336 6.042668 5.873922 4.757762 3.575229 35 H 6.798050 8.069638 8.394678 7.545854 6.169772 36 H 2.924922 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131632 8.763883 7.502341 6.511023 42 H 11.934477 12.946264 12.797312 11.611553 10.479509 43 H 11.012989 12.183746 12.307884 11.286800 10.016974 44 H 7.009447 8.170191 8.489770 7.732976 6.498194 45 H 5.364057 6.455498 6.741308 6.028941 4.846401 46 H 6.425895 7.411581 7.280922 6.125764 4.894332 47 H 6.780938 7.934570 8.076231 7.110920 5.798654 48 H 7.825971 8.926852 8.916374 7.805774 6.523900 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465449 6.248027 7.018902 7.073673 33 H 3.043394 3.535421 3.903458 3.882108 3.429772 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065672 36 H 7.287438 8.326980 9.605652 10.008371 9.166588 37 H 8.326532 9.166690 10.530588 11.147766 10.474257 38 H 10.060937 10.677061 12.063188 12.864141 12.365064 39 H 8.193307 8.272419 9.574408 10.688367 10.633573 40 H 5.932042 6.200050 7.551013 8.542381 8.354854 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347714 3.694718 4.801078 5.517399 5.290664 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667943 3.178249 3.939114 4.281687 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961674 4.921662 0.000000 35 H 2.796335 7.125310 4.721914 3.516438 0.000000 36 H 7.805333 8.858822 8.519203 5.287649 5.201735 37 H 9.092698 8.513528 9.254341 5.685287 6.805144 38 H 11.009545 9.271950 10.903638 7.066642 8.938743 39 H 9.468706 7.461844 9.518659 5.038168 8.088736 40 H 7.144384 6.516346 7.579662 2.784581 5.628421 41 H 3.371822 5.125754 4.123369 3.185477 4.516189 42 H 3.388289 7.777639 4.644113 6.937029 6.028223 43 H 2.134511 7.867183 3.943999 6.556891 4.533770 44 H 2.798986 5.164916 2.695695 3.630444 2.580867 45 H 4.098878 4.603509 3.799223 2.525211 3.094380 46 H 4.288902 7.318329 6.175759 2.625877 3.062902 47 H 4.442382 8.544995 6.759645 3.896195 2.514974 48 H 3.112252 7.776650 5.646730 3.726846 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867453 10.173460 7.452314 5.538386 42 H 11.070579 12.230854 13.938215 11.673703 9.567576 43 H 9.655058 11.096155 13.091508 11.582456 9.261789 44 H 5.956376 7.008706 8.972732 8.261481 6.070566 45 H 4.828840 5.473606 7.276905 6.600870 4.538027 46 H 5.804525 6.861498 8.438853 6.353918 4.009600 47 H 5.388505 6.969291 8.867963 7.527680 5.133046 48 H 6.710691 8.105676 9.918600 8.071370 5.681031 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480497 6.127455 4.755514 4.377112 47 H 4.896289 6.911280 6.020665 4.916137 4.848291 48 H 3.518210 5.184327 4.622900 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991710770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3356. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3356. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2394 70. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 0.000000135 -0.000003021 -0.000001283 2 9 -0.000001005 -0.000001339 -0.000000282 3 9 0.000001093 0.000003010 0.000000956 4 8 0.000000460 0.000000912 0.000000252 5 7 -0.000002130 0.000000796 0.000000900 6 7 -0.000002066 0.000001443 0.000001286 7 7 -0.000002996 0.000002135 0.000001772 8 7 0.000000649 -0.000000948 -0.000000642 9 7 0.000001296 0.000001180 0.000000153 10 6 -0.000002687 0.000002368 0.000001749 11 6 -0.000002516 0.000001238 0.000001213 12 6 -0.000001424 -0.000000291 0.000000304 13 6 -0.000000098 -0.000000019 0.000000019 14 6 0.000000559 -0.000001122 -0.000000610 15 6 0.000001891 -0.000000875 -0.000000919 16 6 0.000000333 -0.000001536 -0.000000830 17 6 0.000000131 -0.000002685 -0.000001197 18 6 0.000000403 -0.000001588 -0.000000685 19 6 0.000000975 0.000000857 -0.000000146 20 6 0.000000610 -0.000000957 -0.000000595 21 6 0.000000174 -0.000001521 -0.000000634 22 6 0.000000435 -0.000001004 -0.000000549 23 6 0.000001020 0.000000116 -0.000000150 24 6 0.000001372 0.000000714 0.000000018 25 6 0.000001276 0.000000139 -0.000000291 26 6 0.000000032 0.000000437 0.000000175 27 6 0.000000527 0.000001553 0.000000504 28 6 0.000000580 0.000001917 0.000000641 29 6 0.000000114 0.000001244 0.000000487 30 6 -0.000000440 0.000000129 0.000000175 31 6 -0.000000465 -0.000000248 0.000000047 32 1 -0.000002889 0.000002999 0.000002101 33 1 -0.000002625 0.000000837 0.000001123 34 1 0.000000511 0.000000569 0.000000096 35 1 0.000000141 -0.000001788 -0.000000785 36 1 0.000000017 -0.000003400 -0.000001431 37 1 -0.000000328 -0.000002367 -0.000000907 38 1 -0.000000016 -0.000001374 -0.000000596 39 1 0.000001843 0.000001600 0.000000114 40 1 0.000001555 0.000000585 -0.000000234 41 1 0.000000900 0.000002108 0.000000622 42 1 0.000000164 0.000001587 0.000000615 43 1 -0.000000807 -0.000000436 0.000000048 44 1 -0.000001894 -0.000000917 0.000000159 45 1 -0.000001522 -0.000000593 0.000000207 46 1 0.000002333 -0.000000188 -0.000000755 47 1 0.000002364 -0.000001648 -0.000001377 48 1 0.000002014 -0.000000607 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001285 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 0.000000041 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.67103905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 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D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.135119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.946551 6.664042 2 9 0 -2.012790 10.802618 2.890048 3 9 0 2.348999 9.531844 -0.058546 4 8 0 1.107087 8.410660 4.440572 5 7 0 1.134645 11.169504 5.058011 6 7 0 2.181887 10.899909 5.862990 7 7 0 2.704166 12.552649 4.414210 8 7 0 -0.482827 7.355920 6.490473 9 7 0 3.712389 4.226282 12.040504 10 6 0 3.095853 11.753474 5.441921 11 6 0 1.464727 12.150896 4.199192 12 6 0 -0.086672 10.392520 5.137511 13 6 0 -0.045095 9.172614 4.181976 14 6 0 -1.330092 8.307382 4.365565 15 6 0 -1.303019 7.078775 3.446460 16 6 0 -1.462947 7.860304 5.798208 17 6 0 -2.194770 7.255481 8.035251 18 6 0 -0.875927 7.013153 7.769431 19 6 0 2.938007 4.699458 11.321358 20 6 0 0.107564 6.424894 8.696871 21 6 0 -0.142899 6.372979 10.074339 22 6 0 0.779654 5.805061 10.938670 23 6 0 1.975805 5.286750 10.428232 24 6 0 2.242427 5.340822 9.055904 25 6 0 1.310265 5.907825 8.199581 26 6 0 0.060307 9.664761 2.743497 27 6 0 1.174497 9.354237 1.964884 28 6 0 1.264613 9.844092 0.671039 29 6 0 0.284941 10.642482 0.103241 30 6 0 -0.831516 10.958353 0.871042 31 6 0 -0.921440 10.467654 2.162804 32 1 0 4.075722 11.805780 5.894773 33 1 0 0.778472 12.534900 3.456716 34 1 0 0.975852 7.977049 5.303258 35 1 0 -2.195565 8.927417 4.118250 36 1 0 -2.751322 7.050742 8.937718 37 1 0 -1.056956 6.793834 10.479191 38 1 0 0.584534 5.767990 12.004337 39 1 0 3.171478 4.937961 8.668703 40 1 0 1.505926 5.947257 7.134311 41 1 0 1.965230 8.737808 2.372451 42 1 0 0.398079 11.004558 -0.911461 43 1 0 -1.631138 11.579020 0.484313 44 1 0 -0.934613 11.038109 4.903012 45 1 0 -0.171768 10.052279 6.171078 46 1 0 -0.414815 6.478788 3.655088 47 1 0 -2.190639 6.464203 3.610651 48 1 0 -1.282570 7.385412 2.398286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827345 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661084 4.226017 4.800152 0.000000 5 N 5.455121 3.839403 5.507789 2.827226 0.000000 6 N 5.986233 5.142291 6.079812 3.061834 1.348105 7 N 7.641721 5.256934 5.408969 4.439305 2.188829 8 N 2.555538 5.213787 7.459458 2.800427 4.383102 9 N 9.343930 12.639490 13.281371 9.058454 10.178816 10 C 7.259288 5.789163 5.979011 4.016503 2.082005 11 C 6.584659 3.952826 5.076386 3.765041 1.345234 12 C 4.072708 2.988177 5.802780 2.416310 1.449702 13 C 4.022273 2.863183 4.882905 1.405336 2.479273 14 C 2.842523 2.978159 5.882837 2.440518 3.840071 15 C 3.723140 3.831498 5.624931 2.927591 5.027262 16 C 1.734242 4.173360 7.185161 2.958232 4.271554 17 C 1.717015 6.252073 9.557050 5.015816 5.938731 18 C 2.539577 6.281790 8.832959 4.119062 5.354386 19 C 8.188857 11.525882 12.377443 8.029353 9.183851 20 C 3.984578 7.574930 9.556908 4.801915 6.066920 21 C 4.696791 8.644781 10.902446 6.119962 7.057075 22 C 6.071796 9.876925 11.717103 7.008683 7.967773 23 C 6.755483 10.156668 11.319567 6.809226 8.009595 24 C 6.293524 9.271239 10.032408 5.658109 7.154290 25 C 4.977551 7.949392 9.077948 4.520577 6.130707 26 C 5.240607 2.369373 3.620390 2.355542 2.962335 27 C 6.417433 3.621123 2.346331 2.650266 3.586672 28 C 7.575643 4.072363 1.343759 4.035953 4.584662 29 C 7.801409 3.615453 2.349474 4.946654 5.054651 30 C 6.868296 2.344364 3.607595 4.794837 4.630452 31 C 5.548469 1.353561 4.062746 3.678909 3.619710 32 H 8.064152 6.863284 6.602602 4.738600 3.123292 33 H 6.733447 3.333625 4.882824 4.252683 2.134318 34 H 4.167502 4.768585 5.749075 0.974407 3.205796 35 H 2.834127 2.249060 6.201936 3.358338 4.123154 36 H 2.452943 7.155160 10.634937 6.079557 6.864186 37 H 4.417866 8.635917 11.407941 6.615295 7.303341 38 H 6.771311 10.731442 12.759039 8.029154 8.816486 39 H 7.120635 9.729527 9.896721 5.847944 7.484512 40 H 4.918395 7.346405 8.080670 3.672011 5.632117 41 H 6.582732 4.511761 2.586023 2.262865 3.716887 42 H 8.833868 4.506055 2.588907 5.989595 6.017004 43 H 7.290955 2.556563 4.508561 5.760934 5.360594 44 H 4.095577 2.295636 6.137426 3.359445 2.079210 45 H 3.531103 3.836344 6.740425 2.706480 2.047882 46 H 4.207367 4.672721 5.545349 2.581724 5.135351 47 H 3.480985 4.401448 6.594069 3.918221 5.940725 48 H 4.619065 3.528789 4.881750 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478202 6.440014 0.000000 9 N 9.221790 11.336016 7.628716 0.000000 10 C 1.319547 1.359518 5.765838 10.028960 0.000000 11 C 2.201706 1.320548 5.659923 11.372672 2.088753 12 C 2.435184 3.602513 3.347893 10.005332 3.474669 13 C 3.281586 4.363143 2.970040 10.017053 4.256038 14 C 4.614918 5.856611 2.477573 10.049212 5.711661 15 C 5.708350 6.852545 3.164734 10.351262 6.721961 16 C 4.746389 6.426382 1.301641 8.885746 6.005528 17 C 6.095547 8.072887 2.308068 7.753233 7.412691 18 C 5.300153 7.400040 1.381214 6.860127 6.607797 19 C 8.295246 10.461166 6.488170 1.157901 9.184326 20 C 5.688538 7.914096 2.466488 5.385958 6.922307 21 C 6.605542 8.850490 3.731732 4.830875 7.803751 22 C 7.327091 9.581350 4.877036 3.508207 8.423932 23 C 7.238195 9.460035 5.082547 2.596100 8.242349 24 C 6.411070 8.588887 4.250773 3.508678 7.410217 25 C 5.580348 7.773396 2.869357 4.832233 6.705567 26 C 3.969625 4.256897 4.434587 11.373174 4.567138 27 C 4.312675 4.309168 5.217369 11.586843 4.640876 28 C 5.377034 4.839413 6.565847 12.915732 5.455318 29 C 6.069545 5.299608 7.224104 13.979029 6.134903 30 C 5.831257 5.253272 6.684094 13.810313 6.078600 31 C 4.848594 4.749848 5.348269 12.569648 5.342713 32 H 2.099577 2.151986 6.398161 9.764774 1.080719 33 H 3.230004 2.150677 6.133220 12.301318 3.149908 34 H 3.211063 4.971277 1.980662 8.182137 4.333014 35 H 5.108515 6.102235 3.321221 10.943797 6.143110 36 H 6.971842 8.971926 3.350852 7.706128 8.278027 37 H 6.975620 9.170278 4.068838 5.637080 8.198655 38 H 8.161144 10.398773 5.836393 3.487355 9.230279 39 H 6.663043 8.735134 4.893379 3.488283 7.541158 40 H 5.157708 7.243338 2.520714 5.648093 6.253336 41 H 4.111628 4.389513 4.986050 10.810998 4.449067 42 H 7.006148 6.006446 8.299227 14.989432 6.942933 43 H 6.628010 5.931855 7.431497 14.702434 6.852208 44 H 3.263928 3.971583 4.035177 10.905934 4.128780 45 H 2.520533 4.196360 2.732969 9.136688 3.755406 46 H 5.582473 6.869942 2.968735 9.613677 6.583302 47 H 6.623255 7.853280 3.464846 10.531688 7.699152 48 H 6.029787 6.830692 4.169706 11.309380 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339165 1.550144 0.000000 14 C 4.755133 2.547507 1.559983 0.000000 15 C 5.826958 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956818 2.518862 1.506650 2.483361 17 C 7.216118 4.762561 4.810844 3.914174 4.677975 18 C 6.679945 4.355462 4.268886 3.669823 4.344513 19 C 10.412480 8.933063 8.937494 8.922827 9.255349 20 C 7.406626 5.333744 5.287489 4.936681 5.475776 21 C 8.395602 6.366486 6.524374 6.143406 6.765561 22 C 9.282214 7.446392 7.594309 7.342911 7.879917 23 C 9.283245 7.636389 7.628872 7.537181 7.918787 24 C 8.400570 6.804275 6.608370 6.600201 6.859777 25 C 7.416394 5.607156 5.351354 5.237273 5.549103 26 C 3.205044 2.506499 1.523989 2.531164 3.006682 27 C 3.591332 3.568493 2.536906 3.623830 3.675715 28 C 4.220100 4.698522 3.806954 4.769014 4.684301 29 C 4.521506 5.054152 4.348048 5.121370 5.137970 30 C 4.215622 4.367804 3.843125 4.414512 4.680408 31 C 3.560053 3.090528 2.553853 3.112222 3.643882 32 H 3.132314 4.460523 5.181541 6.618163 7.567672 33 H 1.081516 2.857155 3.536840 4.810817 5.839693 34 H 4.344992 2.644036 1.931057 2.511128 3.073736 35 H 4.878023 2.762761 2.165341 1.093001 2.159957 36 H 8.138812 5.719214 5.868822 4.950113 5.679109 37 H 8.631071 6.513489 6.807156 6.304114 7.042801 38 H 10.121093 8.306028 8.554369 8.274366 8.861054 39 H 8.655400 7.268912 6.957683 7.080545 7.202502 40 H 6.863072 5.126787 4.639491 4.612932 4.771871 41 H 3.903416 3.820200 2.739498 3.875167 3.819337 42 H 5.345147 6.099150 5.430978 6.173195 6.107125 43 H 4.869471 5.044344 4.688180 5.085112 5.397609 44 H 2.736876 1.091228 2.188882 2.811071 4.234807 45 H 3.312196 1.091452 2.178620 2.765187 4.188676 46 H 6.000128 4.197923 2.769657 2.164778 1.091979 47 H 6.785761 4.710590 3.502179 2.169734 1.092029 48 H 5.787982 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024378 2.501950 3.721251 1.401016 22 C 5.973076 4.402358 3.774190 2.455055 2.421067 23 C 6.315482 5.195763 4.264043 1.438200 2.789859 24 C 5.539871 4.939268 3.765081 2.455089 2.421107 25 C 4.155655 3.758783 2.487210 3.722256 1.400410 26 C 3.861039 6.236398 5.759130 10.320615 6.778025 27 C 4.886954 7.253006 6.586173 10.598139 7.418830 28 C 6.137007 8.538141 7.936202 11.945577 8.800207 29 C 6.574821 8.974270 8.560965 12.969366 9.574444 30 C 5.854364 8.178974 7.946971 12.751164 9.092729 31 C 4.506403 6.813594 6.585584 11.491150 7.752212 32 H 6.800952 8.037781 7.141599 9.013436 7.249273 33 H 5.688444 7.594433 7.199045 11.309746 8.077222 34 H 2.491254 4.247033 3.231128 7.128126 3.831412 35 H 2.120782 4.258904 4.328623 9.803772 5.703576 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818069 2.735065 2.724641 4.588615 2.160761 38 H 6.861924 5.068610 4.649495 2.673397 3.405637 39 H 6.185283 5.879522 4.636442 2.673570 3.405780 40 H 3.776126 4.027194 2.685653 4.597741 2.150615 41 H 4.925263 7.181239 6.338296 9.865977 6.985612 42 H 7.639987 10.041021 9.639102 13.994548 10.647899 43 H 6.488036 8.719365 8.630784 13.625234 9.850594 44 H 3.343495 5.070226 4.941667 9.816865 6.063105 45 H 2.571173 3.922978 3.505262 8.052874 4.428948 46 H 2.756833 4.791379 4.174444 8.554480 5.069058 47 H 2.695188 4.494799 4.396051 9.427213 5.581479 48 H 3.437663 5.711775 5.399365 10.229801 6.521291 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038555 9.087112 9.049379 7.956417 6.741351 27 C 8.739948 9.658229 9.424160 8.217696 7.125141 28 C 10.121846 11.044148 10.792496 9.567733 8.495600 29 C 10.855160 11.876527 11.753651 10.587234 9.434987 30 C 10.305364 11.424072 11.462461 10.392197 9.154373 31 C 8.942308 10.082129 10.176104 9.154742 7.887663 32 H 8.048656 8.503739 8.213382 7.426264 6.909831 33 H 9.089067 10.063318 10.127750 9.233030 8.166744 34 H 5.156342 6.042673 5.873923 4.757758 3.575221 35 H 6.798057 8.069644 8.394680 7.545850 6.169768 36 H 2.924917 4.245388 5.261086 5.279709 4.283409 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328007 9.131632 8.763875 7.502326 6.511008 42 H 11.934487 12.946272 12.797311 11.611541 10.479497 43 H 11.013007 12.183764 12.307893 11.286797 10.016969 44 H 7.009484 8.170231 8.489801 7.732992 6.498204 45 H 5.364096 6.455540 6.741342 6.028962 4.846416 46 H 6.425878 7.411560 7.280899 6.125742 4.894314 47 H 6.780916 7.934543 8.076203 7.110896 5.798635 48 H 7.825961 8.926838 8.916357 7.805756 6.523885 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465454 6.248035 7.018911 7.073682 33 H 3.043376 3.535395 3.903431 3.882088 3.429762 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287436 8.326977 9.605650 10.008370 9.166588 37 H 8.326551 9.166704 10.530603 11.147785 10.474281 38 H 10.060954 10.677071 12.063199 12.864156 12.365085 39 H 8.193295 8.272401 9.574387 10.688348 10.633560 40 H 5.932023 6.200027 7.550990 8.542359 8.354835 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916489 4.968061 4.034076 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347710 3.694714 4.801073 5.517393 5.290658 47 H 4.007778 4.731278 5.657185 5.990696 5.435997 48 H 2.667944 3.178252 3.939115 4.281685 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972779 4.165044 0.000000 34 H 4.434555 4.961679 4.921654 0.000000 35 H 2.796336 7.125310 4.721912 3.516436 0.000000 36 H 7.805332 8.858805 8.519203 5.287643 5.201734 37 H 9.092723 8.513570 9.254393 5.685296 6.805158 38 H 11.009568 9.272005 10.903693 7.066649 8.938752 39 H 9.468696 7.461855 9.518654 5.038160 8.088728 40 H 7.144367 6.516333 7.579640 2.784563 5.628411 41 H 3.371822 5.125756 4.123340 3.185475 4.516191 42 H 3.388289 7.777649 4.644094 6.937028 6.028225 43 H 2.134511 7.867194 3.943996 6.556891 4.533771 44 H 2.798988 5.164916 2.695703 3.630449 2.580867 45 H 4.098879 4.603507 3.799227 2.525217 3.094378 46 H 4.288896 7.318329 6.175741 2.625872 3.062902 47 H 4.442381 8.544994 6.759636 3.896189 2.514975 48 H 3.112247 7.776655 5.646716 3.726844 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304998 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959663 2.479335 0.000000 41 H 8.258013 8.867462 10.173464 7.452292 5.538361 42 H 11.070578 12.230874 13.938230 11.673683 9.567553 43 H 9.655059 11.096183 13.091533 11.582445 9.261771 44 H 5.956373 7.008752 8.972780 8.261490 6.070560 45 H 4.828832 5.473651 7.276952 6.600884 4.538026 46 H 5.804530 6.861485 8.438832 6.353895 4.009584 47 H 5.388509 6.969271 8.867935 7.527656 5.133031 48 H 6.710693 8.105671 9.918586 8.071350 5.681015 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965340 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523201 6.480491 6.127448 4.755513 4.377113 47 H 4.896291 6.911279 6.020663 4.916138 4.848290 48 H 3.518216 5.184324 4.622893 4.442626 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990087532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000045 0.000005 -0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2850 1485. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1615 1396. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000102 -0.000003013 -0.000001340 2 9 -0.000000928 -0.000001326 -0.000000246 3 9 0.000001145 0.000002984 0.000000897 4 8 0.000000455 0.000000800 0.000000217 5 7 -0.000001749 0.000000677 0.000001017 6 7 -0.000002325 0.000001525 0.000001093 7 7 -0.000002865 0.000002476 0.000001949 8 7 0.000000505 -0.000000859 -0.000000342 9 7 0.000001221 0.000001288 0.000000120 10 6 -0.000002672 0.000002080 0.000001640 11 6 -0.000002718 0.000001118 0.000001355 12 6 -0.000001506 -0.000000324 0.000000303 13 6 -0.000000150 0.000000095 -0.000000010 14 6 0.000000584 -0.000001080 -0.000000677 15 6 0.000001947 -0.000000826 -0.000000872 16 6 0.000000681 -0.000001735 -0.000000669 17 6 0.000000157 -0.000002805 -0.000001203 18 6 0.000000567 -0.000001505 -0.000001077 19 6 0.000001374 0.000000564 0.000000184 20 6 0.000000632 -0.000000991 -0.000000525 21 6 0.000000142 -0.000001477 -0.000000774 22 6 0.000000331 -0.000000941 -0.000000459 23 6 0.000000822 0.000000256 -0.000000275 24 6 0.000001411 0.000000704 -0.000000184 25 6 0.000001117 0.000000166 -0.000000325 26 6 -0.000000141 0.000000405 0.000000214 27 6 0.000000623 0.000001515 0.000000411 28 6 0.000000481 0.000001955 0.000000749 29 6 0.000000117 0.000001264 0.000000452 30 6 -0.000000353 0.000000138 0.000000180 31 6 -0.000000522 -0.000000226 0.000000063 32 1 -0.000002855 0.000003028 0.000002080 33 1 -0.000002666 0.000000881 0.000001058 34 1 0.000000480 0.000000567 0.000000086 35 1 0.000000114 -0.000001732 -0.000000813 36 1 0.000000027 -0.000003389 -0.000001412 37 1 -0.000000307 -0.000002350 -0.000000920 38 1 0.000000028 -0.000001372 -0.000000549 39 1 0.000001865 0.000001579 0.000000143 40 1 0.000001532 0.000000573 -0.000000171 41 1 0.000000903 0.000002082 0.000000612 42 1 0.000000152 0.000001585 0.000000640 43 1 -0.000000782 -0.000000437 0.000000058 44 1 -0.000001939 -0.000000894 0.000000120 45 1 -0.000001493 -0.000000567 0.000000174 46 1 0.000002330 -0.000000194 -0.000000749 47 1 0.000002322 -0.000001663 -0.000001380 48 1 0.000002008 -0.000000596 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000061 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.73D-11 DEPred=-1.14D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-6.71987904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 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0.00000 -0.00758 D11 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D12 -3.07900 -0.00000 0.00000 -0.00001 -0.00001 -3.07901 D13 0.07114 -0.00000 0.00000 -0.00001 -0.00001 0.07113 D14 -1.57313 0.00000 0.00000 0.00001 0.00001 -1.57312 D15 2.57186 0.00000 0.00000 0.00001 0.00001 2.57187 D16 0.51912 0.00000 0.00000 0.00001 0.00001 0.51913 D17 1.49138 0.00000 0.00000 0.00002 0.00002 1.49140 D18 -0.64681 0.00000 0.00000 0.00002 0.00002 -0.64679 D19 -2.69955 0.00000 0.00000 0.00002 0.00002 -2.69952 D20 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D21 3.13164 -0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D23 -3.13585 -0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D26 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D28 0.01256 0.00000 0.00000 0.00000 0.00000 0.01256 D29 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-0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.076303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946494 6.664015 2 9 0 -2.012782 10.802635 2.890067 3 9 0 2.348985 9.531856 -0.058557 4 8 0 1.107080 8.410635 4.440553 5 7 0 1.134659 11.169475 5.058021 6 7 0 2.181907 10.899859 5.862985 7 7 0 2.704179 12.552633 4.414241 8 7 0 -0.482828 7.355917 6.490465 9 7 0 3.712404 4.226360 12.040532 10 6 0 3.095872 11.753431 5.441928 11 6 0 1.464737 12.150887 4.199223 12 6 0 -0.086662 10.392498 5.137516 13 6 0 -0.045097 9.172600 4.181970 14 6 0 -1.330098 8.307376 4.365556 15 6 0 -1.303036 7.078777 3.446439 16 6 0 -1.462952 7.860285 5.798195 17 6 0 -2.194783 7.255431 8.035227 18 6 0 -0.875932 7.013134 7.769418 19 6 0 2.938018 4.699518 11.321378 20 6 0 0.107562 6.424895 8.696865 21 6 0 -0.142895 6.373008 10.074336 22 6 0 0.779662 5.805109 10.938675 23 6 0 1.975812 5.286789 10.428242 24 6 0 2.242429 5.340833 9.055912 25 6 0 1.310262 5.907818 8.199581 26 6 0 0.060304 9.664761 2.743496 27 6 0 1.174489 9.354236 1.964875 28 6 0 1.264604 9.844105 0.671036 29 6 0 0.284937 10.642509 0.103249 30 6 0 -0.831515 10.958382 0.871058 31 6 0 -0.921438 10.467669 2.162815 32 1 0 4.075745 11.805724 5.894773 33 1 0 0.778476 12.534911 3.456761 34 1 0 0.975850 7.977028 5.303242 35 1 0 -2.195567 8.927418 4.118249 36 1 0 -2.751338 7.050674 8.937688 37 1 0 -1.056951 6.793873 10.479182 38 1 0 0.584547 5.768060 12.004344 39 1 0 3.171479 4.937966 8.668716 40 1 0 1.505919 5.947229 7.134310 41 1 0 1.965218 8.737796 2.372432 42 1 0 0.398073 11.004595 -0.911449 43 1 0 -1.631133 11.579059 0.484339 44 1 0 -0.934598 11.038095 4.903025 45 1 0 -0.171757 10.052248 6.171081 46 1 0 -0.414837 6.478780 3.655061 47 1 0 -2.190662 6.464211 3.610625 48 1 0 -1.282585 7.385423 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827358 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455150 3.839399 5.507790 2.827229 0.000000 6 N 5.986266 5.142286 6.079803 3.061830 1.348105 7 N 7.641750 5.256930 5.408991 4.439321 2.188829 8 N 2.555538 5.213779 7.459461 2.800424 4.383079 9 N 9.343929 12.639468 13.281383 9.058451 10.178756 10 C 7.259319 5.789158 5.979011 4.016507 2.082005 11 C 6.584686 3.952823 5.076408 3.765056 1.345234 12 C 4.072736 2.988174 5.802780 2.416311 1.449703 13 C 4.022285 2.863182 4.882905 1.405336 2.479274 14 C 2.842522 2.978161 5.882837 2.440517 3.840071 15 C 3.723120 3.831502 5.624931 2.927588 5.027263 16 C 1.734242 4.173361 7.185162 2.958233 4.271555 17 C 1.717015 6.252076 9.557054 5.015823 5.938744 18 C 2.539577 6.281784 8.832963 4.119064 5.354374 19 C 8.188857 11.525861 12.377454 8.029351 9.183795 20 C 3.984578 7.574918 9.556914 4.801916 6.066891 21 C 4.696790 8.644755 10.902445 6.119956 7.057029 22 C 6.071796 9.876897 11.717104 7.008677 7.967719 23 C 6.755482 10.156650 11.319576 6.809224 8.009545 24 C 6.293523 9.271232 10.032426 5.658113 7.154254 25 C 4.977550 7.949390 9.077965 4.520583 6.130683 26 C 5.240615 2.369373 3.620390 2.355542 2.962335 27 C 6.417438 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584662 29 C 7.801413 3.615453 2.349474 4.946654 5.054650 30 C 6.868303 2.344365 3.607595 4.794837 4.630449 31 C 5.548478 1.353561 4.062747 3.678909 3.619708 32 H 8.064185 6.863279 6.602599 4.738602 3.123291 33 H 6.733471 3.333623 4.882858 4.252703 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205787 35 H 2.834129 2.249062 6.201936 3.358337 4.123154 36 H 2.452944 7.155166 10.634941 6.079565 6.864205 37 H 4.417865 8.635882 11.407931 6.615284 7.303290 38 H 6.771312 10.731408 12.759035 8.029145 8.816423 39 H 7.120634 9.729527 9.896748 5.847951 7.484481 40 H 4.918393 7.346416 8.080696 3.672025 5.632110 41 H 6.582736 4.511761 2.586023 2.262865 3.716891 42 H 8.833872 4.506055 2.588908 5.989595 6.017002 43 H 7.290962 2.556563 4.508561 5.760934 5.360591 44 H 4.095608 2.295631 6.137424 3.359446 2.079209 45 H 3.531136 3.836340 6.740426 2.706482 2.047882 46 H 4.207346 4.672725 5.545353 2.581723 5.135353 47 H 3.480955 4.401451 6.594068 3.918220 5.940726 48 H 4.619049 3.528794 4.881748 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478177 6.439998 0.000000 9 N 9.221719 11.335946 7.628718 0.000000 10 C 1.319548 1.359518 5.765817 10.028883 0.000000 11 C 2.201706 1.320549 5.659906 11.372610 2.088753 12 C 2.435184 3.602513 3.347871 10.005288 3.474669 13 C 3.281582 4.363151 2.970033 10.017040 4.256039 14 C 4.614915 5.856617 2.477575 10.049217 5.711662 15 C 5.708345 6.852556 3.164751 10.351297 6.721962 16 C 4.746389 6.426387 1.301641 8.885747 6.005530 17 C 6.095565 8.072900 2.308068 7.753231 7.412708 18 C 5.300141 7.400031 1.381214 6.860128 6.607787 19 C 8.295179 10.461102 6.488171 1.157900 9.184255 20 C 5.688505 7.914068 2.466488 5.385958 6.922277 21 C 6.605495 8.850439 3.731728 4.830875 7.803702 22 C 7.327032 9.581289 4.877034 3.508206 8.423870 23 C 7.238136 9.459981 5.082548 2.596101 8.242289 24 C 6.411023 8.588853 4.250777 3.508679 7.410173 25 C 5.580316 7.773377 2.869363 4.832234 6.705539 26 C 3.969619 4.256908 4.434584 11.373167 4.567138 27 C 4.312667 4.309186 5.217369 11.586845 4.640878 28 C 5.377025 4.839430 6.565848 12.915736 5.455317 29 C 6.069537 5.299618 7.224104 13.979028 6.134900 30 C 5.831249 5.253276 6.684091 13.810302 6.078595 31 C 4.848587 4.749852 5.348265 12.569635 5.342710 32 H 2.099577 2.151986 6.398141 9.764688 1.080719 33 H 3.230004 2.150677 6.133206 12.301263 3.149908 34 H 3.211048 4.971278 1.980661 8.182133 4.333007 35 H 5.108513 6.102238 3.321220 10.943795 6.143110 36 H 6.971867 8.971945 3.350852 7.706124 8.278051 37 H 6.975572 9.170220 4.068829 5.637081 8.198603 38 H 8.161079 10.398699 5.836389 3.487354 9.230207 39 H 6.662999 8.735107 4.893386 3.488284 7.541117 40 H 5.157691 7.243340 2.520725 5.648095 6.253326 41 H 4.111621 4.389536 4.986052 10.811007 4.449071 42 H 7.006139 6.006456 8.299227 14.989432 6.942930 43 H 6.628002 5.931855 7.431493 14.702420 6.852202 44 H 3.263929 3.971578 4.035157 10.905887 4.128779 45 H 2.520536 4.196358 2.732942 9.136637 3.755407 46 H 5.582468 6.869957 2.968755 9.613721 6.583306 47 H 6.623251 7.853289 3.464869 10.531737 7.699153 48 H 6.029779 6.830702 4.169720 11.309414 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755139 2.547507 1.559982 0.000000 15 C 5.826968 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216128 4.762572 4.810850 3.914174 4.677969 18 C 6.679935 4.355451 4.268883 3.669824 4.344523 19 C 10.412423 8.933021 8.937482 8.922831 9.255382 20 C 7.406598 5.333719 5.287482 4.936683 5.475795 21 C 8.395553 6.366447 6.524359 6.143403 6.765579 22 C 9.282157 7.446348 7.594293 7.342910 7.879941 23 C 9.283196 7.636350 7.628861 7.537185 7.918816 24 C 8.400540 6.804249 6.608368 6.600209 6.859808 25 C 7.416377 5.607138 5.351355 5.237283 5.549130 26 C 3.205058 2.506499 1.523988 2.531164 3.006683 27 C 3.591352 3.568493 2.536906 3.623829 3.675715 28 C 4.220119 4.698521 3.806954 4.769014 4.684302 29 C 4.521519 5.054150 4.348047 5.121371 5.137972 30 C 4.215628 4.367802 3.843124 4.414514 4.680411 31 C 3.560058 3.090526 2.553853 3.112224 3.643885 32 H 3.132314 4.460524 5.181541 6.618163 7.567672 33 H 1.081516 2.857155 3.536853 4.810826 5.839709 34 H 4.344994 2.644029 1.931056 2.511131 3.073744 35 H 4.878026 2.762761 2.165340 1.093001 2.159957 36 H 8.138827 5.719230 5.868830 4.950113 5.679101 37 H 8.631014 6.513444 6.807134 6.304104 7.042812 38 H 10.121024 8.305978 8.554348 8.274362 8.861077 39 H 8.655378 7.268891 6.957685 7.080558 7.202537 40 H 6.863076 5.126784 4.639502 4.612947 4.771900 41 H 3.903439 3.820201 2.739498 3.875166 3.819336 42 H 5.345159 6.099149 5.430978 6.173196 6.107128 43 H 4.869472 5.044341 4.688180 5.085114 5.397613 44 H 2.736869 1.091228 2.188882 2.811071 4.234807 45 H 3.312193 1.091452 2.178620 2.765186 4.188675 46 H 6.000142 4.197923 2.769658 2.164778 1.091979 47 H 6.785770 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195761 4.264043 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155659 3.758778 2.487209 3.722257 1.400410 26 C 3.861040 6.236402 5.759128 10.320608 6.778022 27 C 4.886955 7.253010 6.586175 10.598141 7.418832 28 C 6.137008 8.538144 7.936203 11.945580 8.800210 29 C 6.574822 8.974273 8.560965 12.969364 9.574443 30 C 5.854365 8.178977 7.946969 12.751154 9.092724 31 C 4.506404 6.813597 6.585581 11.491138 7.752205 32 H 6.800955 8.037800 7.141590 9.013359 7.249243 33 H 5.688448 7.594440 7.199034 11.309695 8.077197 34 H 2.491258 4.247041 3.231132 7.128123 3.831412 35 H 2.120782 4.258904 4.328621 9.803771 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735071 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027188 2.685653 4.597742 2.150615 41 H 4.925264 7.181244 6.338300 9.865985 6.985618 42 H 7.639988 10.041023 9.639103 13.994548 10.647899 43 H 6.488038 8.719368 8.630781 13.625221 9.850587 44 H 3.343496 5.070236 4.941655 9.816821 6.063080 45 H 2.571174 3.922991 3.505247 8.052825 4.428916 46 H 2.756832 4.791372 4.174455 8.554521 5.069082 47 H 2.695189 4.494791 4.396065 9.427259 5.581507 48 H 3.437663 5.711770 5.399372 10.229833 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038541 9.087098 9.049373 7.956420 6.741357 27 C 8.739941 9.658223 9.424162 8.217707 7.125152 28 C 10.121839 11.044142 10.792499 9.567746 8.495613 29 C 10.855148 11.876516 11.753649 10.587243 9.434998 30 C 10.305346 11.424054 11.462452 10.392200 9.154379 31 C 8.942289 10.082109 10.176093 9.154741 7.887666 32 H 8.048607 8.503675 8.213317 7.426215 6.909800 33 H 9.089019 10.063263 10.127706 9.233006 8.166731 34 H 5.156336 6.042667 5.873920 4.757760 3.575226 35 H 6.798047 8.069636 8.394677 7.545855 6.169773 36 H 2.924922 4.245390 5.261082 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328006 9.131633 8.763883 7.502340 6.511022 42 H 11.934476 12.946262 12.797311 11.611552 10.479509 43 H 11.012986 12.183742 12.307881 11.286798 10.016973 44 H 7.009442 8.170183 8.489760 7.732966 6.498186 45 H 5.364050 6.455489 6.741296 6.028928 4.846390 46 H 6.425903 7.411592 7.280936 6.125780 4.894347 47 H 6.780945 7.934580 8.076245 7.110937 5.798669 48 H 7.825976 8.926859 8.916384 7.805787 6.523911 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465452 6.248031 7.018906 7.073676 33 H 3.043399 3.535427 3.903463 3.882114 3.429778 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287441 8.326982 9.605654 10.008374 9.166592 37 H 8.326530 9.166690 10.530587 11.147764 10.474254 38 H 10.060935 10.677061 12.063188 12.864139 12.365060 39 H 8.193305 8.272418 9.574407 10.688366 10.633571 40 H 5.932040 6.200049 7.551013 8.542381 8.354853 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347713 3.694717 4.801077 5.517398 5.290663 47 H 4.007778 4.731277 5.657184 5.990697 5.435998 48 H 2.667943 3.178249 3.939114 4.281687 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961670 4.921661 0.000000 35 H 2.796336 7.125310 4.721917 3.516439 0.000000 36 H 7.805337 8.858831 8.519213 5.287651 5.201735 37 H 9.092695 8.513520 9.254334 5.685287 6.805140 38 H 11.009542 9.271931 10.903625 7.066641 8.938740 39 H 9.468703 7.461807 9.518640 5.038164 8.088737 40 H 7.144383 6.516320 7.579650 2.784577 5.628424 41 H 3.371823 5.125757 4.123373 3.185477 4.516190 42 H 3.388289 7.777643 4.644119 6.937029 6.028225 43 H 2.134511 7.867186 3.944003 6.556891 4.533772 44 H 2.798984 5.164916 2.695693 3.630443 2.580867 45 H 4.098877 4.603509 3.799222 2.525210 3.094377 46 H 4.288901 7.318331 6.175762 2.625882 3.062902 47 H 4.442382 8.544995 6.759648 3.896199 2.514974 48 H 3.112251 7.776652 5.646734 3.726849 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305016 0.000000 38 H 4.709310 2.464331 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867454 10.173461 7.452313 5.538385 42 H 11.070582 12.230852 13.938213 11.673703 9.567576 43 H 9.655063 11.096152 13.091503 11.582454 9.261788 44 H 5.956389 7.008703 8.972725 8.261469 6.070558 45 H 4.828851 5.473602 7.276896 6.600855 4.538016 46 H 5.804519 6.861503 8.438863 6.353936 4.009616 47 H 5.388496 6.969293 8.867972 7.527700 5.133063 48 H 6.710686 8.105678 9.918606 8.071385 5.681044 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505840 0.000000 45 H 4.552382 7.168954 6.066297 1.778141 0.000000 46 H 3.523202 6.480496 6.127455 4.755514 4.377113 47 H 4.896290 6.911280 6.020665 4.916137 4.848291 48 H 3.518211 5.184326 4.622899 4.442625 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991733375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000063 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2945 2737. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000355 -0.000003043 -0.000001217 2 9 -0.000001105 -0.000001329 -0.000000276 3 9 0.000001061 0.000003018 0.000000973 4 8 0.000000446 0.000000958 0.000000325 5 7 -0.000002478 0.000000970 0.000000781 6 7 -0.000001863 0.000001271 0.000001424 7 7 -0.000003136 0.000001873 0.000001650 8 7 0.000000672 -0.000001008 -0.000000995 9 7 0.000001240 0.000001162 0.000000085 10 6 -0.000002663 0.000002639 0.000001829 11 6 -0.000002359 0.000001322 0.000001084 12 6 -0.000001396 -0.000000261 0.000000318 13 6 -0.000000023 -0.000000084 0.000000010 14 6 0.000000542 -0.000001153 -0.000000548 15 6 0.000001854 -0.000000921 -0.000000974 16 6 0.000000144 -0.000001363 -0.000000941 17 6 0.000000029 -0.000002590 -0.000001128 18 6 0.000000267 -0.000001625 -0.000000409 19 6 0.000001178 0.000000792 0.000000054 20 6 0.000000629 -0.000000975 -0.000000572 21 6 0.000000191 -0.000001565 -0.000000550 22 6 0.000000188 -0.000000914 -0.000000528 23 6 0.000000941 0.000000139 -0.000000199 24 6 0.000001392 0.000000768 -0.000000193 25 6 0.000001366 0.000000151 -0.000000303 26 6 0.000000147 0.000000498 0.000000102 27 6 0.000000370 0.000001591 0.000000638 28 6 0.000000654 0.000001893 0.000000563 29 6 0.000000094 0.000001249 0.000000511 30 6 -0.000000517 0.000000134 0.000000207 31 6 -0.000000242 -0.000000356 -0.000000001 32 1 -0.000002918 0.000002972 0.000002128 33 1 -0.000002561 0.000000793 0.000001202 34 1 0.000000561 0.000000591 0.000000063 35 1 0.000000163 -0.000001848 -0.000000746 36 1 0.000000027 -0.000003411 -0.000001452 37 1 -0.000000319 -0.000002402 -0.000000896 38 1 -0.000000021 -0.000001409 -0.000000591 39 1 0.000001900 0.000001584 0.000000117 40 1 0.000001590 0.000000595 -0.000000250 41 1 0.000000893 0.000002133 0.000000621 42 1 0.000000173 0.000001588 0.000000590 43 1 -0.000000837 -0.000000431 0.000000033 44 1 -0.000001824 -0.000000952 0.000000227 45 1 -0.000001540 -0.000000602 0.000000214 46 1 0.000002315 -0.000000176 -0.000000771 47 1 0.000002398 -0.000001638 -0.000001382 48 1 0.000002023 -0.000000630 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001290 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 0.000000099 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -2.86D-11 DEPred=-2.08D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.20281758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32319 0.67681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 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A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 0.00000 1.90662 A26 1.92535 -0.00000 -0.00000 0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.674381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963117 7.946525 6.664030 2 9 0 -2.012786 10.802628 2.890056 3 9 0 2.348990 9.531845 -0.058552 4 8 0 1.107082 8.410648 4.440563 5 7 0 1.134654 11.169489 5.058015 6 7 0 2.181896 10.899885 5.862990 7 7 0 2.704179 12.552636 4.414224 8 7 0 -0.482828 7.355921 6.490470 9 7 0 3.712397 4.226320 12.040517 10 6 0 3.095864 11.753450 5.441927 11 6 0 1.464738 12.150888 4.199204 12 6 0 -0.086666 10.392511 5.137513 13 6 0 -0.045097 9.172608 4.181973 14 6 0 -1.330096 8.307381 4.365562 15 6 0 -1.303031 7.078778 3.446451 16 6 0 -1.462950 7.860297 5.798203 17 6 0 -2.194776 7.255458 8.035241 18 6 0 -0.875929 7.013145 7.769426 19 6 0 2.938013 4.699488 11.321367 20 6 0 0.107563 6.424895 8.696868 21 6 0 -0.142903 6.372981 10.074336 22 6 0 0.779653 5.805072 10.938671 23 6 0 1.975810 5.286770 10.428237 24 6 0 2.242435 5.340842 9.055910 25 6 0 1.310270 5.907836 8.199583 26 6 0 0.060305 9.664761 2.743496 27 6 0 1.174492 9.354235 1.964879 28 6 0 1.264607 9.844096 0.671036 29 6 0 0.284938 10.642492 0.103244 30 6 0 -0.831516 10.958366 0.871049 31 6 0 -0.921440 10.467661 2.162808 32 1 0 4.075734 11.805749 5.894777 33 1 0 0.778482 12.534900 3.456732 34 1 0 0.975850 7.977040 5.303251 35 1 0 -2.195567 8.927420 4.118252 36 1 0 -2.751330 7.050710 8.937704 37 1 0 -1.056964 6.793830 10.479185 38 1 0 0.584530 5.768001 12.004338 39 1 0 3.171490 4.937988 8.668712 40 1 0 1.505934 5.947267 7.134314 41 1 0 1.965223 8.737800 2.372441 42 1 0 0.398075 11.004572 -0.911457 43 1 0 -1.631136 11.579038 0.484324 44 1 0 -0.934604 11.038105 4.903017 45 1 0 -0.171763 10.052266 6.171079 46 1 0 -0.414829 6.478786 3.655075 47 1 0 -2.190654 6.464210 3.610641 48 1 0 -1.282582 7.385419 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827353 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455136 3.839403 5.507791 2.827227 0.000000 6 N 5.986248 5.142291 6.079813 3.061834 1.348105 7 N 7.641736 5.256935 5.408980 4.439310 2.188829 8 N 2.555538 5.213784 7.459459 2.800425 4.383090 9 N 9.343930 12.639481 13.281376 9.058453 10.178786 10 C 7.259303 5.789164 5.979016 4.016505 2.082005 11 C 6.584674 3.952827 5.076394 3.765045 1.345234 12 C 4.072723 2.988176 5.802781 2.416310 1.449703 13 C 4.022280 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723129 3.831499 5.624930 2.927590 5.027263 16 C 1.734242 4.173362 7.185161 2.958233 4.271555 17 C 1.717015 6.252076 9.557052 5.015819 5.938739 18 C 2.539577 6.281789 8.832961 4.119063 5.354380 19 C 8.188857 11.525873 12.377447 8.029352 9.183823 20 C 3.984578 7.574925 9.556910 4.801915 6.066905 21 C 4.696790 8.644774 10.902449 6.119964 7.057062 22 C 6.071795 9.876916 11.717106 7.008684 7.967754 23 C 6.755483 10.156660 11.319570 6.809225 8.009570 24 C 6.293524 9.271233 10.032411 5.658106 7.154262 25 C 4.977551 7.949388 9.077950 4.520574 6.130684 26 C 5.240611 2.369373 3.620390 2.355542 2.962336 27 C 6.417436 3.621123 2.346331 2.650266 3.586674 28 C 7.575646 4.072362 1.343759 4.035953 4.584664 29 C 7.801412 3.615453 2.349474 4.946654 5.054652 30 C 6.868300 2.344364 3.607595 4.794837 4.630452 31 C 5.548475 1.353561 4.062746 3.678909 3.619711 32 H 8.064167 6.863285 6.602607 4.738602 3.123292 33 H 6.733463 3.333627 4.882834 4.252688 2.134318 34 H 4.167507 4.768585 5.749075 0.974407 3.205790 35 H 2.834128 2.249061 6.201937 3.358337 4.123154 36 H 2.452944 7.155165 10.634939 6.079561 6.864197 37 H 4.417865 8.635909 11.407943 6.615297 7.303333 38 H 6.771311 10.731432 12.759042 8.029155 8.816468 39 H 7.120636 9.729521 9.896725 5.847939 7.484480 40 H 4.918396 7.346403 8.080672 3.672005 5.632092 41 H 6.582734 4.511761 2.586023 2.262865 3.716889 42 H 8.833871 4.506055 2.588908 5.989595 6.017005 43 H 7.290960 2.556563 4.508561 5.760934 5.360595 44 H 4.095595 2.295634 6.137425 3.359446 2.079210 45 H 3.531120 3.836342 6.740426 2.706481 2.047882 46 H 4.207356 4.672722 5.545349 2.581724 5.135352 47 H 3.480969 4.401449 6.594068 3.918221 5.940726 48 H 4.619056 3.528790 4.881749 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440004 0.000000 9 N 9.221753 11.335977 7.628718 0.000000 10 C 1.319548 1.359518 5.765826 10.028918 0.000000 11 C 2.201706 1.320549 5.659913 11.372639 2.088753 12 C 2.435184 3.602513 3.347882 10.005311 3.474669 13 C 3.281585 4.363146 2.970037 10.017047 4.256039 14 C 4.614917 5.856614 2.477574 10.049215 5.711662 15 C 5.708349 6.852550 3.164743 10.351281 6.721962 16 C 4.746388 6.426384 1.301641 8.885747 6.005528 17 C 6.095554 8.072894 2.308068 7.753232 7.412698 18 C 5.300145 7.400035 1.381214 6.860128 6.607790 19 C 8.295211 10.461131 6.488171 1.157900 9.184287 20 C 5.688520 7.914080 2.466488 5.385958 6.922289 21 C 6.605527 8.850474 3.731731 4.830875 7.803735 22 C 7.327069 9.581327 4.877036 3.508207 8.423908 23 C 7.238163 9.460005 5.082548 2.596100 8.242316 24 C 6.411034 8.588855 4.250774 3.508679 7.410179 25 C 5.580319 7.773371 2.869358 4.832234 6.705537 26 C 3.969625 4.256903 4.434586 11.373171 4.567141 27 C 4.312675 4.309176 5.217369 11.586844 4.640880 28 C 5.377034 4.839422 6.565847 12.915733 5.455322 29 C 6.069546 5.299615 7.224104 13.979028 6.134906 30 C 5.831257 5.253277 6.684092 13.810308 6.078602 31 C 4.848593 4.749853 5.348267 12.569642 5.342715 32 H 2.099577 2.151986 6.398149 9.764726 1.080719 33 H 3.230004 2.150677 6.133212 12.301289 3.149908 34 H 3.211056 4.971274 1.980661 8.182136 4.333009 35 H 5.108514 6.102237 3.321221 10.943796 6.143110 36 H 6.971853 8.971936 3.350852 7.706127 8.278037 37 H 6.975612 9.170267 4.068836 5.637080 8.198646 38 H 8.161125 10.398750 5.836393 3.487355 9.230256 39 H 6.663001 8.735097 4.893381 3.488283 7.541113 40 H 5.157675 7.243312 2.520717 5.648094 6.253304 41 H 4.111629 4.389522 4.986050 10.811001 4.449072 42 H 7.006148 6.006454 8.299227 14.989431 6.942937 43 H 6.628010 5.931859 7.431495 14.702428 6.852210 44 H 3.263928 3.971582 4.035169 10.905913 4.128779 45 H 2.520533 4.196359 2.732956 9.136665 3.755406 46 H 5.582472 6.869947 2.968746 9.613700 6.583304 47 H 6.623254 7.853284 3.464857 10.531712 7.699153 48 H 6.029785 6.830697 4.169714 11.309399 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755135 2.547507 1.559983 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956819 2.518862 1.506650 2.483361 17 C 7.216124 4.762568 4.810848 3.914174 4.677972 18 C 6.679940 4.355458 4.268885 3.669823 4.344518 19 C 10.412450 8.933043 8.937489 8.922829 9.255366 20 C 7.406612 5.333733 5.287486 4.936682 5.475785 21 C 8.395588 6.366476 6.524371 6.143406 6.765568 22 C 9.282194 7.446378 7.594305 7.342912 7.879928 23 C 9.283219 7.636371 7.628867 7.537183 7.918802 24 C 8.400543 6.804256 6.608365 6.600204 6.859794 25 C 7.416373 5.607140 5.351350 5.237277 5.549118 26 C 3.205050 2.506499 1.523988 2.531164 3.006682 27 C 3.591339 3.568493 2.536906 3.623829 3.675715 28 C 4.220108 4.698522 3.806954 4.769014 4.684301 29 C 4.521513 5.054151 4.348047 5.121370 5.137970 30 C 4.215627 4.367804 3.843125 4.414513 4.680409 31 C 3.560057 3.090528 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181542 6.618163 7.567673 33 H 1.081516 2.857155 3.536844 4.810820 5.839698 34 H 4.344990 2.644033 1.931056 2.511130 3.073741 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138822 5.719224 5.868827 4.950113 5.679104 37 H 8.631061 6.513482 6.807153 6.304112 7.042804 38 H 10.121073 8.306015 8.554365 8.274366 8.861064 39 H 8.655370 7.268891 6.957677 7.080550 7.202523 40 H 6.863051 5.126771 4.639486 4.612937 4.771890 41 H 3.903423 3.820201 2.739498 3.875166 3.819337 42 H 5.345154 6.099150 5.430978 6.173195 6.107125 43 H 4.869474 5.044343 4.688180 5.085113 5.397610 44 H 2.736874 1.091228 2.188882 2.811072 4.234807 45 H 3.312195 1.091452 2.178620 2.765186 4.188675 46 H 6.000132 4.197923 2.769657 2.164778 1.091979 47 H 6.785765 4.710589 3.502179 2.169734 1.092029 48 H 5.787987 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501950 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939268 3.765081 2.455089 2.421107 25 C 4.155656 3.758782 2.487210 3.722256 1.400410 26 C 3.861040 6.236401 5.759129 10.320612 6.778024 27 C 4.886954 7.253008 6.586174 10.598139 7.418830 28 C 6.137007 8.538143 7.936202 11.945578 8.800208 29 C 6.574822 8.974272 8.560965 12.969364 9.574444 30 C 5.854365 8.178976 7.946971 12.751160 9.092727 31 C 4.506404 6.813596 6.585583 11.491145 7.752209 32 H 6.800952 8.037788 7.141592 9.013392 7.249254 33 H 5.688446 7.594440 7.199040 11.309719 8.077210 34 H 2.491255 4.247037 3.231130 7.128125 3.831412 35 H 2.120782 4.258904 4.328622 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818067 2.735065 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185285 5.879521 4.636443 2.673570 3.405780 40 H 3.776128 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181241 6.338298 9.865980 6.985614 42 H 7.639988 10.041022 9.639102 13.994548 10.647899 43 H 6.488037 8.719368 8.630783 13.625228 9.850591 44 H 3.343497 5.070234 4.941664 9.816845 6.063095 45 H 2.571173 3.922986 3.505256 8.052852 4.428934 46 H 2.756833 4.791376 4.174450 8.554501 5.069071 47 H 2.695188 4.494794 4.396057 9.427236 5.581492 48 H 3.437663 5.711771 5.399369 10.229818 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038553 9.087109 9.049376 7.956415 6.741349 27 C 8.739948 9.658229 9.424161 8.217697 7.125141 28 C 10.121846 11.044148 10.792497 9.567734 8.495601 29 C 10.855158 11.876526 11.753650 10.587234 9.434987 30 C 10.305360 11.424068 11.462457 10.392194 9.154371 31 C 8.942304 10.082124 10.176099 9.154738 7.887660 32 H 8.048638 8.503713 8.213345 7.426222 6.909798 33 H 9.089053 10.063299 10.127727 9.233007 8.166726 34 H 5.156343 6.042673 5.873921 4.757754 3.575218 35 H 6.798054 8.069641 8.394679 7.545851 6.169769 36 H 2.924917 4.245388 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131635 8.763878 7.502327 6.511009 42 H 11.934486 12.946271 12.797311 11.611542 10.479497 43 H 11.013001 12.183758 12.307887 11.286794 10.016967 44 H 7.009473 8.170216 8.489783 7.732975 6.498189 45 H 5.364083 6.455523 6.741322 6.028940 4.846396 46 H 6.425889 7.411575 7.280918 6.125764 4.894334 47 H 6.780926 7.934558 8.076224 7.110920 5.798655 48 H 7.825968 8.926848 8.916372 7.805774 6.523900 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465458 6.248039 7.018915 7.073684 33 H 3.043384 3.535404 3.903440 3.882097 3.429769 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287439 8.326980 9.605652 10.008372 9.166591 37 H 8.326549 9.166705 10.530603 11.147783 10.474277 38 H 10.060951 10.677071 12.063199 12.864154 12.365080 39 H 8.193292 8.272401 9.574388 10.688349 10.633558 40 H 5.932022 6.200027 7.550991 8.542360 8.354835 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916487 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347710 3.694714 4.801073 5.517393 5.290658 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667943 3.178252 3.939115 4.281685 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378857 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961673 4.921654 0.000000 35 H 2.796337 7.125310 4.721916 3.516437 0.000000 36 H 7.805336 8.858815 8.519212 5.287647 5.201734 37 H 9.092718 8.513561 9.254383 5.685298 6.805152 38 H 11.009562 9.271981 10.903674 7.066651 8.938749 39 H 9.468693 7.461804 9.518629 5.038155 8.088731 40 H 7.144366 6.516298 7.579624 2.784557 5.628415 41 H 3.371822 5.125761 4.123349 3.185476 4.516191 42 H 3.388289 7.777653 4.644103 6.937029 6.028225 43 H 2.134511 7.867196 3.944001 6.556891 4.533772 44 H 2.798986 5.164916 2.695700 3.630446 2.580867 45 H 4.098878 4.603507 3.799226 2.525214 3.094376 46 H 4.288897 7.318331 6.175747 2.625878 3.062902 47 H 4.442381 8.544995 6.759641 3.896194 2.514975 48 H 3.112248 7.776656 5.646722 3.726848 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305000 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258015 8.867464 10.173468 7.452293 5.538361 42 H 11.070580 12.230871 13.938228 11.673684 9.567555 43 H 9.655062 11.096176 13.091525 11.582442 9.261771 44 H 5.956384 7.008744 8.972765 8.261470 6.070546 45 H 4.828843 5.473643 7.276937 6.600860 4.538006 46 H 5.804525 6.861491 8.438846 6.353920 4.009607 47 H 5.388501 6.969275 8.867948 7.527684 5.133055 48 H 6.710689 8.105673 9.918595 8.071370 5.681033 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523200 6.480491 6.127449 4.755514 4.377113 47 H 4.896291 6.911279 6.020663 4.916138 4.848290 48 H 3.518215 5.184325 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990694013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000041 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2439 2207. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 -0.000003044 -0.000001322 2 9 -0.000000949 -0.000001344 -0.000000263 3 9 0.000001098 0.000002998 0.000000933 4 8 0.000000474 0.000000860 0.000000236 5 7 -0.000002015 0.000000799 0.000000980 6 7 -0.000002114 0.000001396 0.000001135 7 7 -0.000002948 0.000002282 0.000001878 8 7 0.000000599 -0.000000898 -0.000000462 9 7 0.000001255 0.000001250 0.000000136 10 6 -0.000002703 0.000002264 0.000001714 11 6 -0.000002622 0.000001170 0.000001255 12 6 -0.000001404 -0.000000310 0.000000290 13 6 -0.000000149 0.000000048 0.000000047 14 6 0.000000601 -0.000001114 -0.000000642 15 6 0.000001917 -0.000000855 -0.000000893 16 6 0.000000429 -0.000001590 -0.000000779 17 6 0.000000162 -0.000002753 -0.000001189 18 6 0.000000497 -0.000001557 -0.000000851 19 6 0.000001214 0.000000684 0.000000053 20 6 0.000000599 -0.000000978 -0.000000543 21 6 0.000000176 -0.000001501 -0.000000771 22 6 0.000000352 -0.000000938 -0.000000493 23 6 0.000000892 0.000000206 -0.000000258 24 6 0.000001377 0.000000722 -0.000000142 25 6 0.000001182 0.000000147 -0.000000252 26 6 -0.000000023 0.000000424 0.000000202 27 6 0.000000604 0.000001509 0.000000434 28 6 0.000000533 0.000001930 0.000000674 29 6 0.000000125 0.000001257 0.000000481 30 6 -0.000000386 0.000000134 0.000000173 31 6 -0.000000567 -0.000000198 0.000000049 32 1 -0.000002872 0.000003002 0.000002088 33 1 -0.000002644 0.000000881 0.000001107 34 1 0.000000492 0.000000566 0.000000100 35 1 0.000000121 -0.000001759 -0.000000803 36 1 0.000000018 -0.000003415 -0.000001432 37 1 -0.000000310 -0.000002357 -0.000000900 38 1 0.000000021 -0.000001368 -0.000000564 39 1 0.000001855 0.000001577 0.000000144 40 1 0.000001544 0.000000562 -0.000000215 41 1 0.000000894 0.000002093 0.000000619 42 1 0.000000165 0.000001590 0.000000629 43 1 -0.000000794 -0.000000429 0.000000060 44 1 -0.000001914 -0.000000905 0.000000133 45 1 -0.000001521 -0.000000594 0.000000207 46 1 0.000002328 -0.000000189 -0.000000757 47 1 0.000002343 -0.000001654 -0.000001376 48 1 0.000002018 -0.000000600 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000029 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.73D-12 DEPred=-4.67D-11 R= 5.84D-02 Trust test= 5.84D-02 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.12295226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.24203 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 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-0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.615614D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946514 6.664026 2 9 0 -2.012784 10.802631 2.890060 3 9 0 2.348987 9.531846 -0.058554 4 8 0 1.107082 8.410644 4.440560 5 7 0 1.134657 11.169485 5.058016 6 7 0 2.181901 10.899877 5.862988 7 7 0 2.704181 12.552632 4.414225 8 7 0 -0.482828 7.355921 6.490469 9 7 0 3.712400 4.226334 12.040522 10 6 0 3.095869 11.753443 5.441925 11 6 0 1.464740 12.150885 4.199207 12 6 0 -0.086664 10.392508 5.137514 13 6 0 -0.045097 9.172606 4.181973 14 6 0 -1.330097 8.307381 4.365561 15 6 0 -1.303034 7.078779 3.446447 16 6 0 -1.462951 7.860294 5.798201 17 6 0 -2.194780 7.255447 8.035236 18 6 0 -0.875931 7.013141 7.769424 19 6 0 2.938016 4.699499 11.321371 20 6 0 0.107562 6.424895 8.696868 21 6 0 -0.142904 6.372984 10.074336 22 6 0 0.779653 5.805079 10.938672 23 6 0 1.975811 5.286777 10.428239 24 6 0 2.242436 5.340846 9.055911 25 6 0 1.310270 5.907836 8.199583 26 6 0 0.060305 9.664761 2.743496 27 6 0 1.174490 9.354235 1.964878 28 6 0 1.264605 9.844098 0.671036 29 6 0 0.284937 10.642497 0.103246 30 6 0 -0.831515 10.958371 0.871052 31 6 0 -0.921439 10.467664 2.162811 32 1 0 4.075740 11.805740 5.894773 33 1 0 0.778483 12.534901 3.456738 34 1 0 0.975850 7.977037 5.303249 35 1 0 -2.195567 8.927422 4.118252 36 1 0 -2.751334 7.050695 8.937698 37 1 0 -1.056966 6.793832 10.479183 38 1 0 0.584531 5.768010 12.004339 39 1 0 3.171492 4.937992 8.668714 40 1 0 1.505934 5.947266 7.134314 41 1 0 1.965221 8.737798 2.372439 42 1 0 0.398074 11.004578 -0.911454 43 1 0 -1.631135 11.579045 0.484330 44 1 0 -0.934601 11.038103 4.903021 45 1 0 -0.171759 10.052261 6.171080 46 1 0 -0.414833 6.478785 3.655070 47 1 0 -2.190658 6.464212 3.610637 48 1 0 -1.282586 7.385422 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827356 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455144 3.839401 5.507790 2.827227 0.000000 6 N 5.986257 5.142289 6.079809 3.061832 1.348105 7 N 7.641744 5.256933 5.408980 4.439311 2.188829 8 N 2.555538 5.213782 7.459460 2.800425 4.383087 9 N 9.343930 12.639476 13.281377 9.058451 10.178776 10 C 7.259311 5.789162 5.979013 4.016505 2.082005 11 C 6.584681 3.952825 5.076395 3.765047 1.345234 12 C 4.072730 2.988175 5.802780 2.416310 1.449703 13 C 4.022282 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723125 3.831499 5.624930 2.927590 5.027262 16 C 1.734242 4.173362 7.185161 2.958233 4.271556 17 C 1.717015 6.252077 9.557053 5.015821 5.938744 18 C 2.539577 6.281788 8.832962 4.119064 5.354380 19 C 8.188857 11.525869 12.377449 8.029351 9.183814 20 C 3.984578 7.574923 9.556911 4.801915 6.066902 21 C 4.696790 8.644770 10.902449 6.119963 7.057056 22 C 6.071795 9.876912 11.717107 7.008683 7.967747 23 C 6.755483 10.156657 11.319571 6.809224 8.009562 24 C 6.293524 9.271231 10.032413 5.658105 7.154255 25 C 4.977551 7.949386 9.077952 4.520574 6.130679 26 C 5.240613 2.369373 3.620390 2.355542 2.962335 27 C 6.417437 3.621123 2.346331 2.650266 3.586673 28 C 7.575646 4.072362 1.343759 4.035953 4.584663 29 C 7.801413 3.615453 2.349474 4.946654 5.054651 30 C 6.868302 2.344364 3.607595 4.794837 4.630451 31 C 5.548477 1.353561 4.062747 3.678909 3.619710 32 H 8.064176 6.863283 6.602603 4.738601 3.123292 33 H 6.733468 3.333625 4.882837 4.252691 2.134318 34 H 4.167510 4.768584 5.749076 0.974407 3.205789 35 H 2.834128 2.249061 6.201936 3.358337 4.123154 36 H 2.452944 7.155166 10.634940 6.079563 6.864203 37 H 4.417865 8.635904 11.407942 6.615297 7.303328 38 H 6.771311 10.731427 12.759042 8.029154 8.816460 39 H 7.120636 9.729520 9.896728 5.847939 7.484473 40 H 4.918395 7.346403 8.080675 3.672006 5.632089 41 H 6.582735 4.511761 2.586023 2.262865 3.716889 42 H 8.833872 4.506055 2.588908 5.989595 6.017003 43 H 7.290961 2.556563 4.508561 5.760934 5.360593 44 H 4.095602 2.295634 6.137425 3.359446 2.079210 45 H 3.531129 3.836342 6.740426 2.706481 2.047882 46 H 4.207352 4.672722 5.545349 2.581724 5.135352 47 H 3.480962 4.401449 6.594068 3.918221 5.940726 48 H 4.619053 3.528790 4.881749 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478185 6.440002 0.000000 9 N 9.221742 11.335967 7.628718 0.000000 10 C 1.319548 1.359518 5.765823 10.028906 0.000000 11 C 2.201706 1.320549 5.659910 11.372629 2.088753 12 C 2.435184 3.602513 3.347879 10.005303 3.474669 13 C 3.281584 4.363146 2.970035 10.017044 4.256038 14 C 4.614916 5.856614 2.477575 10.049216 5.711662 15 C 5.708348 6.852550 3.164746 10.351287 6.721961 16 C 4.746389 6.426385 1.301641 8.885747 6.005529 17 C 6.095561 8.072900 2.308068 7.753232 7.412705 18 C 5.300146 7.400035 1.381214 6.860128 6.607791 19 C 8.295200 10.461121 6.488171 1.157900 9.184277 20 C 5.688517 7.914078 2.466488 5.385958 6.922287 21 C 6.605523 8.850469 3.731731 4.830875 7.803731 22 C 7.327062 9.581320 4.877036 3.508207 8.423902 23 C 7.238155 9.459997 5.082548 2.596101 8.242307 24 C 6.411026 8.588849 4.250775 3.508679 7.410172 25 C 5.580313 7.773367 2.869359 4.832234 6.705532 26 C 3.969623 4.256902 4.434585 11.373169 4.567139 27 C 4.312672 4.309176 5.217369 11.586843 4.640878 28 C 5.377031 4.839421 6.565847 12.915733 5.455319 29 C 6.069542 5.299613 7.224103 13.979027 6.134903 30 C 5.831254 5.253275 6.684091 13.810305 6.078599 31 C 4.848591 4.749851 5.348266 12.569639 5.342713 32 H 2.099577 2.151986 6.398147 9.764713 1.080719 33 H 3.230004 2.150677 6.133210 12.301280 3.149908 34 H 3.211053 4.971274 1.980661 8.182134 4.333008 35 H 5.108514 6.102236 3.321220 10.943795 6.143110 36 H 6.971862 8.971943 3.350852 7.706126 8.278046 37 H 6.975609 9.170263 4.068835 5.637080 8.198643 38 H 8.161118 10.398742 5.836392 3.487355 9.230249 39 H 6.662992 8.735090 4.893382 3.488283 7.541105 40 H 5.157670 7.243311 2.520718 5.648094 6.253301 41 H 4.111626 4.389523 4.986051 10.811002 4.449070 42 H 7.006145 6.006452 8.299227 14.989431 6.942933 43 H 6.628007 5.931856 7.431494 14.702425 6.852206 44 H 3.263928 3.971581 4.035164 10.905903 4.128779 45 H 2.520534 4.196359 2.732952 9.136655 3.755407 46 H 5.582471 6.869948 2.968750 9.613708 6.583304 47 H 6.623253 7.853284 3.464861 10.531721 7.699152 48 H 6.029784 6.830697 4.169716 11.309404 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755135 2.547507 1.559982 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956819 2.518863 1.506650 2.483361 17 C 7.216129 4.762572 4.810849 3.914174 4.677970 18 C 6.679940 4.355457 4.268885 3.669823 4.344519 19 C 10.412441 8.933035 8.937486 8.922830 9.255371 20 C 7.406608 5.333729 5.287485 4.936683 5.475788 21 C 8.395582 6.366470 6.524369 6.143405 6.765571 22 C 9.282187 7.446371 7.594303 7.342911 7.879932 23 C 9.283211 7.636364 7.628864 7.537183 7.918807 24 C 8.400537 6.804250 6.608364 6.600205 6.859800 25 C 7.416369 5.607135 5.351349 5.237278 5.549123 26 C 3.205050 2.506499 1.523988 2.531164 3.006682 27 C 3.591340 3.568493 2.536906 3.623829 3.675714 28 C 4.220108 4.698522 3.806954 4.769014 4.684300 29 C 4.521512 5.054151 4.348047 5.121370 5.137970 30 C 4.215625 4.367803 3.843125 4.414513 4.680409 31 C 3.560055 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181541 6.618163 7.567673 33 H 1.081516 2.857155 3.536845 4.810820 5.839699 34 H 4.344989 2.644031 1.931056 2.511131 3.073742 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138828 5.719229 5.868829 4.950113 5.679102 37 H 8.631055 6.513477 6.807151 6.304110 7.042806 38 H 10.121064 8.306007 8.554362 8.274366 8.861068 39 H 8.655364 7.268885 6.957675 7.080552 7.202529 40 H 6.863049 5.126768 4.639487 4.612939 4.771895 41 H 3.903425 3.820201 2.739498 3.875166 3.819336 42 H 5.345153 6.099149 5.430978 6.173195 6.107125 43 H 4.869472 5.044343 4.688180 5.085113 5.397610 44 H 2.736873 1.091228 2.188882 2.811071 4.234807 45 H 3.312195 1.091452 2.178620 2.765186 4.188676 46 H 6.000133 4.197923 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169734 1.092029 48 H 5.787987 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861040 6.236402 5.759129 10.320610 6.778023 27 C 4.886954 7.253009 6.586175 10.598139 7.418831 28 C 6.137008 8.538144 7.936203 11.945578 8.800208 29 C 6.574822 8.974273 8.560965 12.969364 9.574443 30 C 5.854365 8.178977 7.946971 12.751157 9.092726 31 C 4.506404 6.813597 6.585583 11.491142 7.752208 32 H 6.800953 8.037796 7.141594 9.013381 7.249252 33 H 5.688447 7.594443 7.199040 11.309711 8.077207 34 H 2.491256 4.247039 3.231131 7.128124 3.831412 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735066 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776129 4.027192 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338299 9.865981 6.985615 42 H 7.639988 10.041023 9.639103 13.994547 10.647899 43 H 6.488037 8.719369 8.630783 13.625225 9.850590 44 H 3.343497 5.070237 4.941662 9.816837 6.063090 45 H 2.571175 3.922991 3.505255 8.052842 4.428929 46 H 2.756833 4.791374 4.174452 8.554509 5.069075 47 H 2.695188 4.494791 4.396059 9.427244 5.581496 48 H 3.437663 5.711770 5.399370 10.229824 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038551 9.087107 9.049374 7.956414 6.741349 27 C 8.739948 9.658229 9.424160 8.217697 7.125142 28 C 10.121846 11.044148 10.792497 9.567735 8.495603 29 C 10.855157 11.876524 11.753649 10.587234 9.434988 30 C 10.305358 11.424065 11.462455 10.392194 9.154372 31 C 8.942301 10.082120 10.176097 9.154737 7.887660 32 H 8.048636 8.503707 8.213336 7.426214 6.909793 33 H 9.089047 10.063292 10.127720 9.233002 8.166723 34 H 5.156342 6.042672 5.873920 4.757754 3.575218 35 H 6.798052 8.069640 8.394678 7.545852 6.169770 36 H 2.924918 4.245388 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131635 8.763879 7.502329 6.511011 42 H 11.934484 12.946269 12.797310 11.611542 10.479499 43 H 11.012998 12.183754 12.307885 11.286793 10.016967 44 H 7.009466 8.170207 8.489775 7.732968 6.498185 45 H 5.364077 6.455515 6.741313 6.028932 4.846390 46 H 6.425894 7.411581 7.280925 6.125771 4.894340 47 H 6.780931 7.934563 8.076231 7.110927 5.798662 48 H 7.825970 8.926852 8.916376 7.805779 6.523905 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465455 6.248035 7.018911 7.073681 33 H 3.043385 3.535407 3.903443 3.882099 3.429769 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287441 8.326981 9.605653 10.008373 9.166592 37 H 8.326547 9.166703 10.530601 11.147780 10.474273 38 H 10.060948 10.677070 12.063198 12.864152 12.365076 39 H 8.193292 8.272402 9.574390 10.688350 10.633558 40 H 5.932023 6.200029 7.550993 8.542362 8.354837 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916487 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347711 3.694714 4.801073 5.517394 5.290659 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667943 3.178251 3.939115 4.281685 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961672 4.921654 0.000000 35 H 2.796336 7.125309 4.721915 3.516438 0.000000 36 H 7.805337 8.858825 8.519216 5.287649 5.201735 37 H 9.092714 8.513560 9.254376 5.685298 6.805150 38 H 11.009558 9.271975 10.903665 7.066650 8.938747 39 H 9.468692 7.461794 9.518624 5.038154 8.088732 40 H 7.144367 6.516294 7.579623 2.784557 5.628416 41 H 3.371822 5.125758 4.123353 3.185476 4.516190 42 H 3.388289 7.777649 4.644104 6.937029 6.028225 43 H 2.134511 7.867192 3.943999 6.556891 4.533772 44 H 2.798986 5.164916 2.695699 3.630445 2.580866 45 H 4.098878 4.603507 3.799225 2.525212 3.094377 46 H 4.288898 7.318330 6.175749 2.625881 3.062902 47 H 4.442381 8.544995 6.759641 3.896196 2.514975 48 H 3.112248 7.776654 5.646723 3.726850 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305003 0.000000 38 H 4.709305 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867464 10.173468 7.452295 5.538364 42 H 11.070581 12.230869 13.938225 11.673686 9.567557 43 H 9.655063 11.096172 13.091521 11.582442 9.261773 44 H 5.956388 7.008737 8.972756 8.261464 6.070544 45 H 4.828849 5.473637 7.276929 6.600852 4.538002 46 H 5.804522 6.861494 8.438851 6.353928 4.009613 47 H 5.388497 6.969278 8.867953 7.527692 5.133062 48 H 6.710687 8.105674 9.918599 8.071377 5.681038 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523200 6.480491 6.127450 4.755514 4.377114 47 H 4.896290 6.911279 6.020663 4.916138 4.848291 48 H 3.518214 5.184324 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991522704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000035 -0.000002994 -0.000001294 2 9 -0.000000943 -0.000001351 -0.000000281 3 9 0.000001076 0.000003011 0.000000968 4 8 0.000000488 0.000000877 0.000000247 5 7 -0.000001985 0.000000656 0.000000965 6 7 -0.000002199 0.000001568 0.000001253 7 7 -0.000002912 0.000002236 0.000001828 8 7 0.000000610 -0.000001014 -0.000000489 9 7 0.000001244 0.000001206 0.000000114 10 6 -0.000002696 0.000002240 0.000001688 11 6 -0.000002590 0.000001232 0.000001286 12 6 -0.000001376 -0.000000281 0.000000272 13 6 -0.000000157 0.000000006 0.000000081 14 6 0.000000577 -0.000001145 -0.000000648 15 6 0.000001911 -0.000000860 -0.000000897 16 6 0.000000421 -0.000001575 -0.000000757 17 6 0.000000198 -0.000002687 -0.000001184 18 6 0.000000506 -0.000001563 -0.000000868 19 6 0.000001291 0.000000671 0.000000144 20 6 0.000000604 -0.000000957 -0.000000574 21 6 0.000000172 -0.000001488 -0.000000778 22 6 0.000000243 -0.000000918 -0.000000462 23 6 0.000000889 0.000000200 -0.000000298 24 6 0.000001396 0.000000728 -0.000000220 25 6 0.000001174 0.000000169 -0.000000257 26 6 -0.000000040 0.000000411 0.000000203 27 6 0.000000643 0.000001518 0.000000425 28 6 0.000000566 0.000001947 0.000000612 29 6 0.000000101 0.000001245 0.000000507 30 6 -0.000000377 0.000000111 0.000000159 31 6 -0.000000625 -0.000000162 0.000000024 32 1 -0.000002875 0.000003016 0.000002103 33 1 -0.000002651 0.000000869 0.000001076 34 1 0.000000487 0.000000556 0.000000110 35 1 0.000000125 -0.000001762 -0.000000805 36 1 0.000000012 -0.000003392 -0.000001426 37 1 -0.000000308 -0.000002372 -0.000000897 38 1 0.000000016 -0.000001390 -0.000000551 39 1 0.000001866 0.000001577 0.000000146 40 1 0.000001557 0.000000575 -0.000000200 41 1 0.000000906 0.000002100 0.000000638 42 1 0.000000163 0.000001581 0.000000630 43 1 -0.000000796 -0.000000448 0.000000058 44 1 -0.000001929 -0.000000907 0.000000132 45 1 -0.000001523 -0.000000599 0.000000197 46 1 0.000002336 -0.000000191 -0.000000752 47 1 0.000002351 -0.000001650 -0.000001375 48 1 0.000002018 -0.000000599 -0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001285 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 0.000000036 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 2.27D-12 DEPred=-3.62D-12 R=-6.29D-01 Trust test=-6.29D-01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.34247293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 -0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08672 -0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12098 -0.00000 0.00000 0.00000 0.00000 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23395 -0.00000 0.00000 0.00001 0.00001 1.23396 D6 -0.88609 0.00000 0.00000 0.00001 0.00001 -0.88608 D7 -2.98415 0.00000 0.00000 0.00001 0.00001 -2.98414 D8 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D11 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D12 -3.07900 -0.00000 0.00000 0.00000 0.00000 -3.07900 D13 0.07113 -0.00000 0.00000 0.00000 0.00000 0.07114 D14 -1.57313 -0.00000 0.00000 -0.00001 -0.00001 -1.57314 D15 2.57186 -0.00000 0.00000 -0.00001 -0.00001 2.57186 D16 0.51913 -0.00000 0.00000 -0.00001 -0.00001 0.51912 D17 1.49139 -0.00000 0.00000 -0.00001 -0.00001 1.49138 D18 -0.64680 -0.00000 0.00000 -0.00001 -0.00001 -0.64681 D19 -2.69954 -0.00000 0.00000 -0.00001 -0.00001 -2.69955 D20 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13164 D22 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00516 -0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 0.00000 0.00000 0.00000 0.00000 -0.00667 D27 -3.12768 0.00000 0.00000 -0.00000 -0.00000 -3.12768 D28 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D29 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D30 0.94666 -0.00000 0.00000 -0.00000 -0.00000 0.94665 D31 3.07382 0.00000 0.00000 -0.00000 -0.00000 3.07381 D32 -1.09377 -0.00000 0.00000 -0.00000 -0.00000 -1.09377 D33 3.06752 -0.00000 0.00000 -0.00000 -0.00000 3.06751 D34 -1.08851 0.00000 0.00000 -0.00000 -0.00000 -1.08851 D35 1.02709 -0.00000 0.00000 -0.00000 -0.00000 1.02709 D36 -1.11051 -0.00000 0.00000 -0.00000 -0.00000 -1.11051 D37 1.01665 -0.00000 0.00000 -0.00000 -0.00000 1.01665 D38 3.13225 -0.00000 0.00000 -0.00000 -0.00000 3.13225 D39 -1.00917 -0.00000 0.00000 -0.00000 -0.00000 -1.00917 D40 1.11391 -0.00000 0.00000 -0.00000 -0.00000 1.11391 D41 -3.10454 -0.00000 0.00000 -0.00000 -0.00000 -3.10454 D42 -3.12507 -0.00000 0.00000 0.00000 0.00000 -3.12507 D43 -1.00199 -0.00000 0.00000 0.00000 0.00000 -1.00199 D44 1.06275 -0.00000 0.00000 0.00000 0.00000 1.06275 D45 1.05377 -0.00000 0.00000 0.00000 0.00000 1.05377 D46 -3.10633 -0.00000 0.00000 0.00000 0.00000 -3.10633 D47 -1.04160 -0.00000 0.00000 -0.00000 -0.00000 -1.04160 D48 -0.02128 -0.00000 0.00000 0.00000 0.00000 -0.02128 D49 -3.13104 -0.00000 0.00000 0.00000 0.00000 -3.13104 D50 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 D51 -1.06202 0.00000 0.00000 -0.00000 -0.00000 -1.06202 D52 -2.12329 -0.00000 0.00000 0.00000 0.00000 -2.12329 D53 1.05013 -0.00000 0.00000 -0.00000 -0.00000 1.05013 D54 1.01279 0.00000 0.00000 -0.00000 -0.00000 1.01279 D55 3.10674 0.00000 0.00000 -0.00000 -0.00000 3.10674 D56 -1.08285 0.00000 0.00000 -0.00000 -0.00000 -1.08285 D57 -1.11998 0.00000 0.00000 0.00000 0.00000 -1.11998 D58 0.97397 0.00000 0.00000 0.00000 0.00000 0.97397 D59 3.06757 0.00000 0.00000 0.00000 0.00000 3.06757 D60 3.09453 -0.00000 0.00000 0.00000 0.00000 3.09453 D61 -1.09471 -0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99889 -0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.35125 -0.00000 0.00000 -0.00002 -0.00002 2.35122 D64 -0.81264 -0.00000 0.00000 -0.00002 -0.00002 -0.81266 D65 -1.79284 -0.00000 0.00000 -0.00002 -0.00002 -1.79286 D66 1.32645 -0.00000 0.00000 -0.00002 -0.00002 1.32643 D67 0.28823 -0.00000 0.00000 -0.00002 -0.00002 0.28821 D68 -2.87566 -0.00000 0.00000 -0.00002 -0.00002 -2.87568 D69 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01257 D70 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14010 D71 3.10487 -0.00000 0.00000 0.00000 0.00000 3.10487 D72 -0.02266 0.00000 0.00000 0.00000 0.00000 -0.02266 D73 2.86111 0.00000 0.00000 0.00002 0.00002 2.86113 D74 -0.28169 0.00000 0.00000 0.00002 0.00002 -0.28168 D75 -0.29520 0.00000 0.00000 0.00002 0.00002 -0.29518 D76 2.84518 -0.00000 0.00000 0.00002 0.00002 2.84520 D77 3.12897 -0.00000 0.00000 -0.00000 -0.00000 3.12896 D78 -0.03106 -0.00000 0.00000 0.00000 0.00000 -0.03106 D79 -0.01143 -0.00000 0.00000 0.00000 0.00000 -0.01143 D80 3.11174 0.00000 0.00000 0.00000 0.00000 3.11174 D81 -3.13240 0.00000 0.00000 0.00000 0.00000 -3.13240 D82 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D83 0.00801 0.00000 0.00000 -0.00000 -0.00000 0.00801 D84 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D85 0.00695 0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13929 D87 -3.11641 -0.00000 0.00000 -0.00000 -0.00000 -3.11641 D88 0.01593 -0.00000 0.00000 -0.00000 -0.00000 0.01593 D89 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 -0.00000 -0.00000 0.00641 D92 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D95 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D96 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.855829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.946553 6.664042 2 9 0 -2.012790 10.802620 2.890047 3 9 0 2.348995 9.531841 -0.058549 4 8 0 1.107085 8.410659 4.440570 5 7 0 1.134646 11.169501 5.058014 6 7 0 2.181884 10.899905 5.862997 7 7 0 2.704174 12.552643 4.414219 8 7 0 -0.482827 7.355921 6.490472 9 7 0 3.712391 4.226285 12.040504 10 6 0 3.095853 11.753467 5.441932 11 6 0 1.464734 12.150892 4.199196 12 6 0 -0.086673 10.392520 5.137509 13 6 0 -0.045097 9.172614 4.181975 14 6 0 -1.330093 8.307382 4.365565 15 6 0 -1.303021 7.078775 3.446459 16 6 0 -1.462947 7.860304 5.798207 17 6 0 -2.194768 7.255484 8.035251 18 6 0 -0.875926 7.013154 7.769431 19 6 0 2.938009 4.699461 11.321358 20 6 0 0.107565 6.424896 8.696870 21 6 0 -0.142901 6.372975 10.074338 22 6 0 0.779652 5.805057 10.938669 23 6 0 1.975807 5.286753 10.428231 24 6 0 2.242432 5.340832 9.055904 25 6 0 1.310270 5.907834 8.199581 26 6 0 0.060306 9.664760 2.743495 27 6 0 1.174495 9.354235 1.964881 28 6 0 1.264610 9.844091 0.671037 29 6 0 0.284939 10.642481 0.103239 30 6 0 -0.831518 10.958353 0.871041 31 6 0 -0.921442 10.467654 2.162803 32 1 0 4.075720 11.805771 5.894789 33 1 0 0.778483 12.534897 3.456716 34 1 0 0.975850 7.977048 5.303256 35 1 0 -2.195566 8.927417 4.118250 36 1 0 -2.751320 7.050746 8.937719 37 1 0 -1.056961 6.793824 10.479189 38 1 0 0.584530 5.767980 12.004335 39 1 0 3.171486 4.937976 8.668704 40 1 0 1.505933 5.947272 7.134312 41 1 0 1.965227 8.737805 2.372448 42 1 0 0.398075 11.004556 -0.911463 43 1 0 -1.631140 11.579021 0.484312 44 1 0 -0.934611 11.038111 4.903007 45 1 0 -0.171773 10.052279 6.171076 46 1 0 -0.414817 6.478787 3.655088 47 1 0 -2.190642 6.464204 3.610650 48 1 0 -1.282571 7.385412 2.398285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827345 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661084 4.226016 4.800152 0.000000 5 N 5.455118 3.839405 5.507793 2.827225 0.000000 6 N 5.986226 5.142294 6.079822 3.061835 1.348105 7 N 7.641718 5.256941 5.408979 4.439303 2.188829 8 N 2.555538 5.213787 7.459458 2.800427 4.383098 9 N 9.343930 12.639491 13.281373 9.058455 10.178811 10 C 7.259282 5.789168 5.979023 4.016502 2.082005 11 C 6.584658 3.952832 5.076390 3.765038 1.345234 12 C 4.072707 2.988175 5.802781 2.416310 1.449702 13 C 4.022273 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723140 3.831499 5.624930 2.927590 5.027262 16 C 1.734242 4.173361 7.185161 2.958232 4.271552 17 C 1.717015 6.252073 9.557050 5.015815 5.938727 18 C 2.539577 6.281790 8.832959 4.119061 5.354381 19 C 8.188858 11.525882 12.377444 8.029354 9.183846 20 C 3.984579 7.574929 9.556907 4.801915 6.066914 21 C 4.696790 8.644783 10.902448 6.119964 7.057074 22 C 6.071795 9.876926 11.717105 7.008685 7.967771 23 C 6.755483 10.156668 11.319567 6.809226 8.009589 24 C 6.293524 9.271237 10.032406 5.658106 7.154278 25 C 4.977551 7.949390 9.077945 4.520573 6.130695 26 C 5.240607 2.369373 3.620390 2.355542 2.962338 27 C 6.417433 3.621123 2.346331 2.650267 3.586676 28 C 7.575643 4.072363 1.343759 4.035954 4.584667 29 C 7.801408 3.615453 2.349474 4.946655 5.054656 30 C 6.868296 2.344365 3.607595 4.794837 4.630456 31 C 5.548469 1.353561 4.062747 3.678909 3.619714 32 H 8.064145 6.863289 6.602619 4.738600 3.123292 33 H 6.733450 3.333632 4.882822 4.252680 2.134318 34 H 4.167501 4.768585 5.749075 0.974407 3.205793 35 H 2.834127 2.249060 6.201936 3.358338 4.123155 36 H 2.452943 7.155160 10.634937 6.079556 6.864181 37 H 4.417865 8.635921 11.407945 6.615298 7.303344 38 H 6.771311 10.731445 12.759043 8.029157 8.816487 39 H 7.120636 9.729524 9.896718 5.847939 7.484497 40 H 4.918396 7.346401 8.080665 3.672003 5.632100 41 H 6.582732 4.511761 2.586023 2.262866 3.716890 42 H 8.833868 4.506055 2.588907 5.989596 6.017009 43 H 7.290955 2.556563 4.508561 5.760934 5.360599 44 H 4.095580 2.295633 6.137423 3.359445 2.079210 45 H 3.531099 3.836340 6.740427 2.706482 2.047882 46 H 4.207366 4.672722 5.545349 2.581724 5.135351 47 H 3.480986 4.401449 6.594068 3.918221 5.940725 48 H 4.619066 3.528790 4.881749 3.306436 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478194 6.440009 0.000000 9 N 9.221781 11.336003 7.628718 0.000000 10 C 1.319547 1.359518 5.765830 10.028945 0.000000 11 C 2.201706 1.320549 5.659919 11.372663 2.088753 12 C 2.435184 3.602513 3.347892 10.005333 3.474669 13 C 3.281587 4.363144 2.970040 10.017054 4.256039 14 C 4.614917 5.856613 2.477573 10.049214 5.711661 15 C 5.708349 6.852547 3.164734 10.351264 6.721961 16 C 4.746384 6.426380 1.301641 8.885747 6.005523 17 C 6.095537 8.072881 2.308068 7.753233 7.412681 18 C 5.300143 7.400033 1.381214 6.860128 6.607786 19 C 8.295235 10.461153 6.488171 1.157900 9.184311 20 C 5.688526 7.914086 2.466488 5.385959 6.922294 21 C 6.605536 8.850484 3.731733 4.830876 7.803743 22 C 7.327084 9.581343 4.877037 3.508207 8.423923 23 C 7.238183 9.460022 5.082547 2.596101 8.242334 24 C 6.411054 8.588868 4.250772 3.508679 7.410196 25 C 5.580331 7.773379 2.869356 4.832234 6.705547 26 C 3.969631 4.256903 4.434587 11.373175 4.567144 27 C 4.312683 4.309175 5.217369 11.586844 4.640885 28 C 5.377043 4.839423 6.565847 12.915733 5.455329 29 C 6.069554 5.299620 7.224104 13.979031 6.134915 30 C 5.831264 5.253283 6.684094 13.810314 6.078610 31 C 4.848599 4.749857 5.348270 12.569649 5.342721 32 H 2.099577 2.151986 6.398153 9.764755 1.080719 33 H 3.230004 2.150677 6.133219 12.301312 3.149908 34 H 3.211061 4.971273 1.980661 8.182139 4.333011 35 H 5.108514 6.102238 3.321222 10.943798 6.143111 36 H 6.971831 8.971919 3.350852 7.706128 8.278016 37 H 6.975618 9.170278 4.068839 5.637081 8.198651 38 H 8.161141 10.398769 5.836394 3.487355 9.230273 39 H 6.663024 8.735111 4.893379 3.488283 7.541133 40 H 5.157686 7.243315 2.520712 5.648094 6.253311 41 H 4.111636 4.389517 4.986050 10.811000 4.449075 42 H 7.006157 6.006459 8.299227 14.989433 6.942947 43 H 6.628016 5.931867 7.431497 14.702435 6.852218 44 H 3.263927 3.971583 4.035180 10.905937 4.128779 45 H 2.520531 4.196359 2.732969 9.136691 3.755405 46 H 5.582472 6.869942 2.968735 9.613679 6.583302 47 H 6.623253 7.853282 3.464847 10.531691 7.699151 48 H 6.029788 6.830696 4.169706 11.309382 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550144 0.000000 14 C 4.755134 2.547507 1.559983 0.000000 15 C 5.826959 3.914085 2.550984 1.534589 0.000000 16 C 5.434823 2.956818 2.518861 1.506650 2.483361 17 C 7.216114 4.762560 4.810844 3.914174 4.677975 18 C 6.679941 4.355462 4.268885 3.669823 4.344514 19 C 10.412471 8.933063 8.937495 8.922828 9.255350 20 C 7.406619 5.333744 5.287489 4.936681 5.475776 21 C 8.395601 6.366489 6.524376 6.143407 6.765560 22 C 9.282212 7.446395 7.594311 7.342912 7.879917 23 C 9.283237 7.636388 7.628872 7.537181 7.918788 24 C 8.400556 6.804271 6.608368 6.600200 6.859779 25 C 7.416381 5.607151 5.351352 5.237273 5.549104 26 C 3.205048 2.506499 1.523989 2.531164 3.006682 27 C 3.591335 3.568493 2.536906 3.623829 3.675714 28 C 4.220105 4.698523 3.806954 4.769014 4.684300 29 C 4.521514 5.054152 4.348048 5.121370 5.137970 30 C 4.215630 4.367804 3.843125 4.414513 4.680408 31 C 3.560059 3.090528 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181543 6.618162 7.567673 33 H 1.081516 2.857156 3.536840 4.810819 5.839695 34 H 4.344989 2.644037 1.931057 2.511127 3.073735 35 H 4.878026 2.762761 2.165340 1.093001 2.159957 36 H 8.138808 5.719213 5.868822 4.950113 5.679110 37 H 8.631074 6.513495 6.807159 6.304115 7.042800 38 H 10.121093 8.306033 8.554372 8.274368 8.861054 39 H 8.655383 7.268905 6.957679 7.080545 7.202505 40 H 6.863054 5.126778 4.639485 4.612931 4.771875 41 H 3.903417 3.820201 2.739498 3.875166 3.819337 42 H 5.345155 6.099150 5.430978 6.173195 6.107125 43 H 4.869479 5.044343 4.688180 5.085112 5.397609 44 H 2.736876 1.091228 2.188882 2.811073 4.234808 45 H 3.312196 1.091452 2.178620 2.765184 4.188674 46 H 6.000128 4.197923 2.769657 2.164778 1.091979 47 H 6.785763 4.710589 3.502179 2.169734 1.092029 48 H 5.787985 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024377 2.501950 3.721252 1.401016 22 C 5.973076 4.402357 3.774190 2.455056 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539871 4.939269 3.765081 2.455090 2.421107 25 C 4.155655 3.758784 2.487210 3.722257 1.400410 26 C 3.861039 6.236398 5.759129 10.320616 6.778025 27 C 4.886954 7.253005 6.586173 10.598140 7.418830 28 C 6.137007 8.538141 7.936201 11.945578 8.800207 29 C 6.574821 8.974270 8.560964 12.969367 9.574444 30 C 5.854364 8.178974 7.946971 12.751165 9.092729 31 C 4.506403 6.813593 6.585584 11.491151 7.752212 32 H 6.800946 8.037769 7.141586 9.013417 7.249258 33 H 5.688445 7.594434 7.199043 11.309740 8.077219 34 H 2.491252 4.247031 3.231127 7.128127 3.831411 35 H 2.120782 4.258904 4.328623 9.803774 5.703577 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818070 2.735062 2.724641 4.588615 2.160761 38 H 6.861925 5.068609 4.649495 2.673398 3.405637 39 H 6.185283 5.879523 4.636443 2.673570 3.405780 40 H 3.776125 4.027195 2.685653 4.597741 2.150615 41 H 4.925263 7.181239 6.338296 9.865978 6.985612 42 H 7.639987 10.041020 9.639102 13.994549 10.647899 43 H 6.488037 8.719365 8.630784 13.625235 9.850594 44 H 3.343498 5.070229 4.941670 9.816868 6.063108 45 H 2.571170 3.922974 3.505260 8.052876 4.428947 46 H 2.756832 4.791379 4.174444 8.554481 5.069058 47 H 2.695188 4.494801 4.396052 9.427216 5.581481 48 H 3.437663 5.711775 5.399365 10.229803 6.521291 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038557 9.087114 9.049379 7.956415 6.741348 27 C 8.739950 9.658231 9.424161 8.217694 7.125138 28 C 10.121848 11.044150 10.792496 9.567731 8.495598 29 C 10.855162 11.876529 11.753651 10.587232 9.434985 30 C 10.305366 11.424074 11.462461 10.392194 9.154370 31 C 8.942310 10.082131 10.176104 9.154740 7.887660 32 H 8.048644 8.503726 8.213363 7.426240 6.909808 33 H 9.089068 10.063318 10.127745 9.233019 8.166733 34 H 5.156343 6.042675 5.873923 4.757755 3.575218 35 H 6.798058 8.069645 8.394680 7.545850 6.169767 36 H 2.924914 4.245386 5.261086 5.279710 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131634 8.763876 7.502324 6.511005 42 H 11.934489 12.946274 12.797311 11.611539 10.479494 43 H 11.013008 12.183765 12.307893 11.286795 10.016966 44 H 7.009491 8.170236 8.489803 7.732991 6.498202 45 H 5.364100 6.455544 6.741343 6.028960 4.846412 46 H 6.425877 7.411560 7.280900 6.125744 4.894316 47 H 6.780916 7.934543 8.076205 7.110900 5.798639 48 H 7.825961 8.926838 8.916358 7.805757 6.523886 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535172 5.465465 6.248049 7.018926 7.073694 33 H 3.043378 3.535394 3.903431 3.882092 3.429768 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287435 8.326977 9.605649 10.008369 9.166588 37 H 8.326555 9.166708 10.530606 11.147789 10.474285 38 H 10.060958 10.677074 12.063202 12.864160 12.365088 39 H 8.193292 8.272397 9.574383 10.688345 10.633557 40 H 5.932018 6.200022 7.550985 8.542354 8.354830 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347711 3.694714 4.801073 5.517394 5.290659 47 H 4.007778 4.731277 5.657184 5.990695 5.435997 48 H 2.667943 3.178251 3.939114 4.281685 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378864 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961675 4.921651 0.000000 35 H 2.796336 7.125310 4.721918 3.516436 0.000000 36 H 7.805332 8.858790 8.519203 5.287641 5.201734 37 H 9.092727 8.513563 9.254399 5.685299 6.805159 38 H 11.009571 9.271995 10.903696 7.066652 8.938754 39 H 9.468693 7.461826 9.518639 5.038156 8.088728 40 H 7.144363 6.516306 7.579625 2.784555 5.628410 41 H 3.371823 5.125766 4.123337 3.185476 4.516191 42 H 3.388289 7.777665 4.644098 6.937028 6.028225 43 H 2.134511 7.867205 3.944004 6.556891 4.533771 44 H 2.798985 5.164916 2.695704 3.630450 2.580868 45 H 4.098877 4.603506 3.799227 2.525219 3.094374 46 H 4.288898 7.318329 6.175742 2.625871 3.062902 47 H 4.442381 8.544994 6.759639 3.896188 2.514975 48 H 3.112248 7.776658 5.646718 3.726843 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304992 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753329 4.298055 4.959663 2.479335 0.000000 41 H 8.258012 8.867465 10.173468 7.452288 5.538356 42 H 11.070578 12.230877 13.938233 11.673680 9.567548 43 H 9.655058 11.096186 13.091536 11.582441 9.261767 44 H 5.956375 7.008762 8.972788 8.261486 6.070554 45 H 4.828828 5.473658 7.276958 6.600880 4.538018 46 H 5.804530 6.861483 8.438831 6.353898 4.009588 47 H 5.388511 6.969268 8.867934 7.527662 5.133038 48 H 6.710694 8.105670 9.918586 8.071352 5.681017 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480491 6.127450 4.755515 4.377112 47 H 4.896290 6.911278 6.020663 4.916139 4.848288 48 H 3.518214 5.184324 4.622894 4.442626 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990004141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000037 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1615 1396. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000002 -0.000003045 -0.000001304 2 9 -0.000001032 -0.000001301 -0.000000256 3 9 0.000001141 0.000002989 0.000000889 4 8 0.000000399 0.000000856 0.000000213 5 7 -0.000001988 0.000000902 0.000000876 6 7 -0.000002103 0.000001298 0.000001119 7 7 -0.000003059 0.000002331 0.000001821 8 7 0.000000562 -0.000000822 -0.000000480 9 7 0.000001283 0.000001256 0.000000167 10 6 -0.000002630 0.000002262 0.000001801 11 6 -0.000002638 0.000001164 0.000001245 12 6 -0.000001572 -0.000000288 0.000000359 13 6 -0.000000010 0.000000054 -0.000000082 14 6 0.000000567 -0.000001075 -0.000000667 15 6 0.000001913 -0.000000868 -0.000000925 16 6 0.000000539 -0.000001657 -0.000000793 17 6 0.000000113 -0.000002812 -0.000001192 18 6 0.000000465 -0.000001527 -0.000000862 19 6 0.000000998 0.000000789 -0.000000157 20 6 0.000000627 -0.000000992 -0.000000560 21 6 0.000000178 -0.000001516 -0.000000669 22 6 0.000000509 -0.000001015 -0.000000517 23 6 0.000000955 0.000000169 -0.000000109 24 6 0.000001397 0.000000684 0.000000031 25 6 0.000001172 0.000000152 -0.000000333 26 6 0.000000019 0.000000439 0.000000136 27 6 0.000000399 0.000001573 0.000000559 28 6 0.000000522 0.000001908 0.000000768 29 6 0.000000138 0.000001257 0.000000449 30 6 -0.000000438 0.000000167 0.000000196 31 6 -0.000000264 -0.000000375 0.000000090 32 1 -0.000002865 0.000003002 0.000002082 33 1 -0.000002591 0.000000818 0.000001171 34 1 0.000000523 0.000000592 0.000000064 35 1 0.000000124 -0.000001774 -0.000000772 36 1 0.000000017 -0.000003404 -0.000001432 37 1 -0.000000322 -0.000002350 -0.000000909 38 1 0.000000009 -0.000001354 -0.000000603 39 1 0.000001857 0.000001587 0.000000119 40 1 0.000001546 0.000000566 -0.000000206 41 1 0.000000883 0.000002099 0.000000597 42 1 0.000000159 0.000001598 0.000000614 43 1 -0.000000807 -0.000000409 0.000000038 44 1 -0.000001868 -0.000000928 0.000000186 45 1 -0.000001495 -0.000000557 0.000000187 46 1 0.000002319 -0.000000181 -0.000000753 47 1 0.000002342 -0.000001659 -0.000001381 48 1 0.000002007 -0.000000609 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001286 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 0.000000050 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 2.32D-11 DEPred=-7.86D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.34660675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92535 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 0.00000 0.00000 -0.00000 -0.00000 3.12098 D3 0.00719 0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23396 -0.00000 0.00000 -0.00002 -0.00002 1.23394 D6 -0.88608 0.00000 0.00000 -0.00002 -0.00002 -0.88609 D7 -2.98414 -0.00000 0.00000 -0.00002 -0.00002 -2.98416 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00001 0.00001 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 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D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000030 0.000004 NO Predicted change in Energy=-2.072109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.946491 6.664016 2 9 0 -2.012781 10.802637 2.890068 3 9 0 2.348983 9.531852 -0.058557 4 8 0 1.107080 8.410634 4.440554 5 7 0 1.134663 11.169476 5.058018 6 7 0 2.181911 10.899861 5.862981 7 7 0 2.704182 12.552631 4.414232 8 7 0 -0.482828 7.355920 6.490468 9 7 0 3.712404 4.226360 12.040533 10 6 0 3.095876 11.753432 5.441921 11 6 0 1.464740 12.150884 4.199216 12 6 0 -0.086658 10.392499 5.137517 13 6 0 -0.045096 9.172601 4.181971 14 6 0 -1.330098 8.307379 4.365558 15 6 0 -1.303040 7.078780 3.446440 16 6 0 -1.462953 7.860287 5.798197 17 6 0 -2.194785 7.255427 8.035227 18 6 0 -0.875933 7.013134 7.769419 19 6 0 2.938018 4.699518 11.321379 20 6 0 0.107561 6.424894 8.696867 21 6 0 -0.142902 6.372995 10.074336 22 6 0 0.779656 5.805097 10.938675 23 6 0 1.975812 5.286789 10.428243 24 6 0 2.242435 5.340846 9.055915 25 6 0 1.310267 5.907830 8.199584 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174488 9.354235 1.964876 28 6 0 1.264603 9.844103 0.671036 29 6 0 0.284936 10.642508 0.103250 30 6 0 -0.831514 10.958382 0.871059 31 6 0 -0.921438 10.467670 2.162816 32 1 0 4.075749 11.805725 5.894765 33 1 0 0.778479 12.534906 3.456754 34 1 0 0.975851 7.977029 5.303243 35 1 0 -2.195567 8.927423 4.118252 36 1 0 -2.751340 7.050667 8.937687 37 1 0 -1.056963 6.793849 10.479181 38 1 0 0.584536 5.768038 12.004342 39 1 0 3.171490 4.937989 8.668720 40 1 0 1.505929 5.947251 7.134314 41 1 0 1.965217 8.737795 2.372433 42 1 0 0.398072 11.004593 -0.911449 43 1 0 -1.631132 11.579060 0.484340 44 1 0 -0.934595 11.038096 4.903028 45 1 0 -0.171751 10.052250 6.171082 46 1 0 -0.414841 6.478782 3.655061 47 1 0 -2.190666 6.464215 3.610628 48 1 0 -1.282591 7.385427 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827360 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661094 4.226016 4.800151 0.000000 5 N 5.455157 3.839398 5.507788 2.827230 0.000000 6 N 5.986273 5.142286 6.079800 3.061831 1.348105 7 N 7.641757 5.256928 5.408984 4.439320 2.188828 8 N 2.555538 5.213779 7.459461 2.800425 4.383080 9 N 9.343929 12.639468 13.281383 9.058452 10.178758 10 C 7.259327 5.789157 5.979007 4.016509 2.082005 11 C 6.584692 3.952821 5.076401 3.765054 1.345234 12 C 4.072742 2.988175 5.802780 2.416311 1.449703 13 C 4.022287 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440517 3.840071 15 C 3.723117 3.831500 5.624931 2.927589 5.027262 16 C 1.734242 4.173362 7.185162 2.958234 4.271557 17 C 1.717015 6.252079 9.557054 5.015825 5.938752 18 C 2.539577 6.281785 8.832964 4.119065 5.354379 19 C 8.188857 11.525861 12.377454 8.029351 9.183798 20 C 3.984578 7.574919 9.556914 4.801917 6.066895 21 C 4.696790 8.644760 10.902449 6.119961 7.057042 22 C 6.071795 9.876901 11.717108 7.008681 7.967730 23 C 6.755482 10.156650 11.319576 6.809224 8.009548 24 C 6.293523 9.271229 10.032422 5.658109 7.154248 25 C 4.977550 7.949386 9.077960 4.520578 6.130676 26 C 5.240616 2.369373 3.620390 2.355542 2.962333 27 C 6.417439 3.621123 2.346331 2.650265 3.586671 28 C 7.575648 4.072362 1.343759 4.035952 4.584660 29 C 7.801415 3.615453 2.349474 4.946654 5.054647 30 C 6.868304 2.344365 3.607594 4.794836 4.630447 31 C 5.548480 1.353561 4.062747 3.678909 3.619706 32 H 8.064194 6.863278 6.602595 4.738604 3.123291 33 H 6.733476 3.333619 4.882851 4.252700 2.134318 34 H 4.167514 4.768584 5.749076 0.974407 3.205787 35 H 2.834129 2.249061 6.201936 3.358337 4.123153 36 H 2.452944 7.155169 10.634942 6.079567 6.864214 37 H 4.417865 8.635890 11.407938 6.615293 7.303310 38 H 6.771311 10.731414 12.759041 8.029151 8.816439 39 H 7.120635 9.729521 9.896740 5.847944 7.484468 40 H 4.918394 7.346409 8.080687 3.672014 5.632093 41 H 6.582737 4.511761 2.586023 2.262865 3.716888 42 H 8.833873 4.506055 2.588908 5.989595 6.017000 43 H 7.290964 2.556563 4.508561 5.760934 5.360589 44 H 4.095613 2.295633 6.137425 3.359446 2.079209 45 H 3.531145 3.836343 6.740425 2.706481 2.047882 46 H 4.207343 4.672723 5.545351 2.581723 5.135353 47 H 3.480950 4.401449 6.594068 3.918221 5.940726 48 H 4.619046 3.528791 4.881749 3.306433 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478180 6.439999 0.000000 9 N 9.221723 11.335950 7.628718 0.000000 10 C 1.319548 1.359518 5.765820 10.028888 0.000000 11 C 2.201706 1.320549 5.659906 11.372613 2.088753 12 C 2.435184 3.602513 3.347871 10.005287 3.474669 13 C 3.281582 4.363150 2.970033 10.017040 4.256039 14 C 4.614916 5.856616 2.477576 10.049218 5.711663 15 C 5.708346 6.852554 3.164752 10.351300 6.721962 16 C 4.746393 6.426388 1.301641 8.885747 6.005533 17 C 6.095574 8.072909 2.308068 7.753232 7.412717 18 C 5.300148 7.400036 1.381214 6.860128 6.607794 19 C 8.295183 10.461106 6.488171 1.157900 9.184261 20 C 5.688512 7.914074 2.466488 5.385958 6.922283 21 C 6.605511 8.850456 3.731729 4.830875 7.803720 22 C 7.327047 9.581304 4.877034 3.508206 8.423887 23 C 7.238140 9.459985 5.082548 2.596101 8.242295 24 C 6.411017 8.588846 4.250776 3.508679 7.410166 25 C 5.580309 7.773369 2.869362 4.832234 6.705532 26 C 3.969618 4.256904 4.434584 11.373167 4.567136 27 C 4.312665 4.309181 5.217369 11.586845 4.640875 28 C 5.377023 4.839424 6.565848 12.915736 5.455313 29 C 6.069534 5.299612 7.224104 13.979028 6.134896 30 C 5.831247 5.253271 6.684091 13.810302 6.078592 31 C 4.848586 4.749848 5.348265 12.569635 5.342708 32 H 2.099577 2.151986 6.398145 9.764695 1.080719 33 H 3.230004 2.150677 6.133205 12.301265 3.149908 34 H 3.211049 4.971278 1.980662 8.182134 4.333008 35 H 5.108513 6.102236 3.321220 10.943795 6.143110 36 H 6.971878 8.971955 3.350852 7.706124 8.278062 37 H 6.975596 9.170245 4.068831 5.637080 8.198629 38 H 8.161099 10.398721 5.836390 3.487354 9.230230 39 H 6.662984 8.735092 4.893385 3.488284 7.541102 40 H 5.157672 7.243321 2.520723 5.648095 6.253308 41 H 4.111619 4.389532 4.986052 10.811006 4.449069 42 H 7.006137 6.006450 8.299227 14.989432 6.942926 43 H 6.628001 5.931850 7.431493 14.702420 6.852199 44 H 3.263929 3.971579 4.035156 10.905885 4.128778 45 H 2.520535 4.196358 2.732942 9.136635 3.755407 46 H 5.582470 6.869955 2.968758 9.613724 6.583307 47 H 6.623253 7.853287 3.464870 10.531739 7.699154 48 H 6.029780 6.830700 4.169722 11.309417 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434828 2.956820 2.518863 1.506650 2.483361 17 C 7.216135 4.762577 4.810852 3.914174 4.677967 18 C 6.679939 4.355454 4.268884 3.669824 4.344523 19 C 10.412426 8.933020 8.937482 8.922832 9.255384 20 C 7.406602 5.333721 5.287483 4.936684 5.475796 21 C 8.395567 6.366455 6.524363 6.143404 6.765578 22 C 9.282169 7.446354 7.594297 7.342911 7.879941 23 C 9.283199 7.636350 7.628861 7.537185 7.918818 24 C 8.400533 6.804242 6.608364 6.600209 6.859811 25 C 7.416369 5.607131 5.351351 5.237282 5.549133 26 C 3.205053 2.506498 1.523988 2.531164 3.006683 27 C 3.591346 3.568492 2.536906 3.623829 3.675715 28 C 4.220112 4.698521 3.806953 4.769014 4.684301 29 C 4.521513 5.054150 4.348047 5.121371 5.137971 30 C 4.215623 4.367803 3.843124 4.414513 4.680410 31 C 3.560054 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460524 5.181541 6.618164 7.567674 33 H 1.081516 2.857155 3.536850 4.810822 5.839704 34 H 4.344992 2.644029 1.931056 2.511132 3.073746 35 H 4.878023 2.762761 2.165340 1.093001 2.159957 36 H 8.138837 5.719236 5.868833 4.950113 5.679098 37 H 8.631035 6.513459 6.807142 6.304106 7.042810 38 H 10.121042 8.305988 8.554355 8.274364 8.861076 39 H 8.655364 7.268879 6.957678 7.080557 7.202542 40 H 6.863058 5.126769 4.639493 4.612945 4.771905 41 H 3.903434 3.820201 2.739498 3.875166 3.819336 42 H 5.345153 6.099149 5.430978 6.173196 6.107126 43 H 4.869467 5.044342 4.688180 5.085113 5.397611 44 H 2.736870 1.091228 2.188882 2.811070 4.234806 45 H 3.312193 1.091452 2.178620 2.765188 4.188677 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722257 1.400410 26 C 3.861041 6.236404 5.759129 10.320608 6.778022 27 C 4.886955 7.253011 6.586176 10.598141 7.418832 28 C 6.137008 8.538145 7.936204 11.945580 8.800210 29 C 6.574823 8.974274 8.560966 12.969364 9.574444 30 C 5.854365 8.178978 7.946970 12.751155 9.092724 31 C 4.506404 6.813599 6.585582 11.491138 7.752205 32 H 6.800958 8.037810 7.141598 9.013366 7.249251 33 H 5.688447 7.594446 7.199037 11.309697 8.077200 34 H 2.491259 4.247043 3.231133 7.128123 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735069 2.724640 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636443 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181245 6.338301 9.865985 6.985618 42 H 7.639988 10.041024 9.639103 13.994548 10.647900 43 H 6.488038 8.719370 8.630782 13.625221 9.850588 44 H 3.343496 5.070241 4.941656 9.816820 6.063080 45 H 2.571177 3.922999 3.505251 8.052824 4.428918 46 H 2.756832 4.791371 4.174456 8.554524 5.069084 47 H 2.695188 4.494787 4.396064 9.427261 5.581507 48 H 3.437663 5.711768 5.399373 10.229835 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038546 9.087102 9.049373 7.956417 6.741352 27 C 8.739946 9.658227 9.424162 8.217703 7.125148 28 C 10.121843 11.044146 10.792499 9.567742 8.495609 29 C 10.855153 11.876520 11.753650 10.587239 9.434994 30 C 10.305351 11.424058 11.462453 10.392196 9.154375 31 C 8.942294 10.082113 10.176093 9.154738 7.887662 32 H 8.048627 8.503694 8.213325 7.426209 6.909794 33 H 9.089030 10.063274 10.127708 9.232999 8.166723 34 H 5.156341 6.042671 5.873920 4.757756 3.575222 35 H 6.798048 8.069637 8.394677 7.545853 6.169772 36 H 2.924920 4.245389 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131636 8.763883 7.502336 6.511018 42 H 11.934480 12.946266 12.797311 11.611548 10.479505 43 H 11.012990 12.183746 12.307881 11.286795 10.016969 44 H 7.009449 8.170188 8.489759 7.732959 6.498179 45 H 5.364060 6.455496 6.741296 6.028920 4.846382 46 H 6.425903 7.411593 7.280939 6.125785 4.894352 47 H 6.780942 7.934577 8.076246 7.110942 5.798674 48 H 7.825976 8.926860 8.916387 7.805790 6.523914 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535162 5.465450 6.248028 7.018902 7.073673 33 H 3.043393 3.535419 3.903455 3.882106 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287443 8.326984 9.605655 10.008375 9.166595 37 H 8.326538 9.166698 10.530595 11.147772 10.474262 38 H 10.060941 10.677066 12.063194 12.864145 12.365067 39 H 8.193298 8.272411 9.574400 10.688359 10.633564 40 H 5.932031 6.200040 7.551004 8.542373 8.354845 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916487 4.968060 4.034074 45 H 3.457216 4.471214 5.688317 6.113555 5.417251 46 H 3.347712 3.694716 4.801075 5.517396 5.290661 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667942 3.178250 3.939114 4.281686 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961672 4.921658 0.000000 35 H 2.796337 7.125309 4.721913 3.516439 0.000000 36 H 7.805340 8.858844 8.519221 5.287654 5.201735 37 H 9.092703 8.513549 9.254354 5.685295 6.805143 38 H 11.009548 9.271957 10.903641 7.066647 8.938742 39 H 9.468697 7.461791 9.518626 5.038158 8.088735 40 H 7.144375 6.516301 7.579633 2.784565 5.628421 41 H 3.371822 5.125755 4.123367 3.185477 4.516190 42 H 3.388289 7.777639 4.644111 6.937029 6.028225 43 H 2.134511 7.867183 3.943997 6.556891 4.533772 44 H 2.798985 5.164915 2.695695 3.630442 2.580865 45 H 4.098878 4.603508 3.799223 2.525208 3.094379 46 H 4.288899 7.318333 6.175757 2.625885 3.062902 47 H 4.442381 8.544997 6.759644 3.896201 2.514974 48 H 3.112249 7.776653 5.646728 3.726852 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305011 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867461 10.173467 7.452305 5.538375 42 H 11.070583 12.230860 13.938219 11.673696 9.567568 43 H 9.655065 11.096160 13.091510 11.582447 9.261781 44 H 5.956394 7.008716 8.972734 8.261458 6.070544 45 H 4.828860 5.473618 7.276907 6.600843 4.538000 46 H 5.804517 6.861501 8.438863 6.353943 4.009625 47 H 5.388491 6.969287 8.867968 7.527707 5.133073 48 H 6.710683 8.105677 9.918606 8.071390 5.681049 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505841 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523202 6.480494 6.127452 4.755513 4.377114 47 H 4.896290 6.911279 6.020664 4.916136 4.848292 48 H 3.518213 5.184325 4.622896 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991297027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000062 -0.000011 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2260 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000289 -0.000003071 -0.000001279 2 9 -0.000001051 -0.000001329 -0.000000234 3 9 0.000000993 0.000003018 0.000001038 4 8 0.000000451 0.000000911 0.000000357 5 7 -0.000002345 0.000000545 0.000000946 6 7 -0.000002011 0.000001575 0.000001434 7 7 -0.000002861 0.000001994 0.000001729 8 7 0.000000600 -0.000000912 -0.000001076 9 7 0.000001295 0.000001154 0.000000142 10 6 -0.000002704 0.000002430 0.000001646 11 6 -0.000002419 0.000001480 0.000001268 12 6 -0.000001366 -0.000000294 0.000000237 13 6 -0.000000137 -0.000000096 0.000000212 14 6 0.000000532 -0.000001170 -0.000000477 15 6 0.000001885 -0.000000932 -0.000000945 16 6 0.000000330 -0.000001421 -0.000000816 17 6 0.000000006 -0.000002568 -0.000001105 18 6 0.000000322 -0.000001620 -0.000000566 19 6 0.000000967 0.000000895 -0.000000139 20 6 0.000000642 -0.000000976 -0.000000602 21 6 0.000000167 -0.000001549 -0.000000459 22 6 0.000000329 -0.000000957 -0.000000538 23 6 0.000001069 0.000000085 -0.000000147 24 6 0.000001355 0.000000757 -0.000000075 25 6 0.000001459 0.000000080 -0.000000308 26 6 0.000000020 0.000000389 0.000000284 27 6 0.000000632 0.000001510 0.000000444 28 6 0.000000654 0.000001982 0.000000390 29 6 0.000000079 0.000001226 0.000000595 30 6 -0.000000391 0.000000131 0.000000093 31 6 -0.000000548 -0.000000162 -0.000000109 32 1 -0.000002915 0.000002983 0.000002117 33 1 -0.000002680 0.000000882 0.000001085 34 1 0.000000543 0.000000585 0.000000046 35 1 0.000000165 -0.000001820 -0.000000783 36 1 0.000000005 -0.000003413 -0.000001421 37 1 -0.000000338 -0.000002377 -0.000000906 38 1 -0.000000032 -0.000001375 -0.000000613 39 1 0.000001839 0.000001596 0.000000111 40 1 0.000001558 0.000000584 -0.000000248 41 1 0.000000920 0.000002094 0.000000653 42 1 0.000000170 0.000001574 0.000000641 43 1 -0.000000805 -0.000000454 0.000000072 44 1 -0.000001857 -0.000000927 0.000000184 45 1 -0.000001541 -0.000000614 0.000000141 46 1 0.000002307 -0.000000178 -0.000000773 47 1 0.000002396 -0.000001633 -0.000001386 48 1 0.000002021 -0.000000613 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000073 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -3.64D-12 DEPred=-2.07D-11 R= 1.76D-01 Trust test= 1.76D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-8.88215576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 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 0.000179 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.393363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.946555 6.664045 2 9 0 -2.012791 10.802622 2.890044 3 9 0 2.348993 9.531831 -0.058549 4 8 0 1.107082 8.410662 4.440573 5 7 0 1.134648 11.169500 5.058015 6 7 0 2.181880 10.899905 5.863006 7 7 0 2.704186 12.552629 4.414217 8 7 0 -0.482829 7.355925 6.490473 9 7 0 3.712396 4.226289 12.040498 10 6 0 3.095857 11.753459 5.441939 11 6 0 1.464746 12.150883 4.199191 12 6 0 -0.086674 10.392524 5.137508 13 6 0 -0.045099 9.172616 4.181976 14 6 0 -1.330096 8.307387 4.365567 15 6 0 -1.303028 7.078779 3.446461 16 6 0 -1.462950 7.860309 5.798209 17 6 0 -2.194770 7.255485 8.035253 18 6 0 -0.875927 7.013156 7.769432 19 6 0 2.938013 4.699464 11.321354 20 6 0 0.107565 6.424898 8.696870 21 6 0 -0.142910 6.372954 10.074335 22 6 0 0.779645 5.805037 10.938665 23 6 0 1.975810 5.286756 10.428228 24 6 0 2.242444 5.340857 9.055904 25 6 0 1.310280 5.907858 8.199582 26 6 0 0.060304 9.664760 2.743495 27 6 0 1.174493 9.354232 1.964882 28 6 0 1.264609 9.844084 0.671036 29 6 0 0.284938 10.642474 0.103237 30 6 0 -0.831518 10.958350 0.871038 31 6 0 -0.921442 10.467654 2.162801 32 1 0 4.075721 11.805761 5.894799 33 1 0 0.778500 12.534887 3.456705 34 1 0 0.975847 7.977052 5.303259 35 1 0 -2.195569 8.927422 4.118253 36 1 0 -2.751321 7.050747 8.937721 37 1 0 -1.056979 6.793784 10.479186 38 1 0 0.584515 5.767943 12.004330 39 1 0 3.171506 4.938019 8.668705 40 1 0 1.505951 5.947312 7.134315 41 1 0 1.965224 8.737802 2.372450 42 1 0 0.398076 11.004548 -0.911466 43 1 0 -1.631139 11.579018 0.484308 44 1 0 -0.934610 11.038117 4.903004 45 1 0 -0.171777 10.052285 6.171076 46 1 0 -0.414823 6.478792 3.655087 47 1 0 -2.190647 6.464208 3.610655 48 1 0 -1.282581 7.385416 2.398287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827350 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661083 4.226017 4.800152 0.000000 5 N 5.455120 3.839409 5.507796 2.827222 0.000000 6 N 5.986224 5.142298 6.079833 3.061836 1.348105 7 N 7.641721 5.256948 5.408975 4.439293 2.188829 8 N 2.555537 5.213788 7.459455 2.800425 4.383095 9 N 9.343930 12.639491 13.281363 9.058450 10.178804 10 C 7.259280 5.789174 5.979030 4.016498 2.082005 11 C 6.584664 3.952839 5.076384 3.765029 1.345234 12 C 4.072711 2.988177 5.802782 2.416309 1.449702 13 C 4.022274 2.863183 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440519 3.840071 15 C 3.723139 3.831497 5.624928 2.927593 5.027262 16 C 1.734242 4.173363 7.185159 2.958231 4.271551 17 C 1.717014 6.252077 9.557048 5.015814 5.938728 18 C 2.539577 6.281793 8.832956 4.119059 5.354380 19 C 8.188858 11.525883 12.377435 8.029349 9.183840 20 C 3.984579 7.574932 9.556903 4.801912 6.066912 21 C 4.696790 8.644793 10.902450 6.119968 7.057087 22 C 6.071795 9.876935 11.717105 7.008687 7.967781 23 C 6.755483 10.156670 11.319560 6.809222 8.009584 24 C 6.293525 9.271231 10.032391 5.658095 7.154259 25 C 4.977553 7.949384 9.077931 4.520561 6.130674 26 C 5.240608 2.369373 3.620390 2.355542 2.962340 27 C 6.417433 3.621123 2.346330 2.650266 3.586678 28 C 7.575644 4.072363 1.343758 4.035954 4.584670 29 C 7.801411 3.615453 2.349474 4.946654 5.054660 30 C 6.868299 2.344365 3.607595 4.794837 4.630461 31 C 5.548473 1.353561 4.062746 3.678909 3.619718 32 H 8.064141 6.863295 6.602629 4.738596 3.123292 33 H 6.733459 3.333639 4.882807 4.252669 2.134318 34 H 4.167500 4.768585 5.749074 0.974407 3.205790 35 H 2.834128 2.249061 6.201937 3.358338 4.123155 36 H 2.452943 7.155165 10.634936 6.079555 6.864182 37 H 4.417864 8.635938 11.407954 6.615308 7.303370 38 H 6.771310 10.731458 12.759047 8.029163 8.816505 39 H 7.120638 9.729513 9.896696 5.847922 7.484466 40 H 4.918398 7.346388 8.080643 3.671980 5.632063 41 H 6.582731 4.511761 2.586023 2.262865 3.716890 42 H 8.833870 4.506055 2.588907 5.989595 6.017013 43 H 7.290959 2.556563 4.508561 5.760934 5.360604 44 H 4.095587 2.295635 6.137423 3.359445 2.079211 45 H 3.531099 3.836340 6.740429 2.706482 2.047882 46 H 4.207366 4.672718 5.545342 2.581725 5.135349 47 H 3.480983 4.401449 6.594066 3.918222 5.940725 48 H 4.619064 3.528786 4.881749 3.306441 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478190 6.440003 0.000000 9 N 9.221770 11.335987 7.628717 0.000000 10 C 1.319547 1.359518 5.765824 10.028929 0.000000 11 C 2.201706 1.320549 5.659916 11.372653 2.088753 12 C 2.435184 3.602513 3.347893 10.005332 3.474669 13 C 3.281589 4.363140 2.970039 10.017051 4.256038 14 C 4.614917 5.856610 2.477573 10.049212 5.711660 15 C 5.708352 6.852543 3.164734 10.351264 6.721960 16 C 4.746381 6.426377 1.301641 8.885746 6.005520 17 C 6.095533 8.072881 2.308068 7.753234 7.412677 18 C 5.300138 7.400029 1.381214 6.860128 6.607781 19 C 8.295225 10.461138 6.488170 1.157901 9.184296 20 C 5.688520 7.914079 2.466488 5.385958 6.922285 21 C 6.605545 8.850496 3.731735 4.830875 7.803752 22 C 7.327091 9.581350 4.877039 3.508207 8.423928 23 C 7.238174 9.460010 5.082548 2.596100 8.242321 24 C 6.411028 8.588837 4.250771 3.508678 7.410164 25 C 5.580305 7.773348 2.869354 4.832233 6.705515 26 C 3.969637 4.256901 4.434586 11.373171 4.567148 27 C 4.312691 4.309170 5.217367 11.586837 4.640889 28 C 5.377053 4.839421 6.565845 12.915726 5.455336 29 C 6.069564 5.299622 7.224102 13.979024 6.134923 30 C 5.831272 5.253289 6.684093 13.810310 6.078618 31 C 4.848605 4.749861 5.348269 12.569647 5.342727 32 H 2.099576 2.151986 6.398145 9.764734 1.080719 33 H 3.230004 2.150677 6.133217 12.301303 3.149908 34 H 3.211060 4.971263 1.980659 8.182134 4.333005 35 H 5.108513 6.102238 3.321221 10.943797 6.143111 36 H 6.971827 8.971920 3.350853 7.706130 8.278012 37 H 6.975640 9.170306 4.068843 5.637080 8.198676 38 H 8.161156 10.398787 5.836397 3.487355 9.230288 39 H 6.662987 8.735064 4.893376 3.488283 7.541086 40 H 5.157644 7.243267 2.520708 5.648093 6.253262 41 H 4.111644 4.389508 4.986047 10.810991 4.449076 42 H 7.006167 6.006463 8.299225 14.989426 6.942956 43 H 6.628024 5.931875 7.431497 14.702433 6.852227 44 H 3.263926 3.971586 4.035183 10.905939 4.128780 45 H 2.520530 4.196360 2.732970 9.136693 3.755405 46 H 5.582474 6.869934 2.968737 9.613680 6.583299 47 H 6.623254 7.853278 3.464845 10.531689 7.699150 48 H 6.029794 6.830694 4.169707 11.309382 6.893065 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339162 1.550144 0.000000 14 C 4.755133 2.547507 1.559983 0.000000 15 C 5.826956 3.914086 2.550984 1.534589 0.000000 16 C 5.434822 2.956819 2.518861 1.506650 2.483361 17 C 7.216118 4.762564 4.810845 3.914174 4.677975 18 C 6.679941 4.355465 4.268885 3.669823 4.344514 19 C 10.412462 8.933063 8.937492 8.922827 9.255350 20 C 7.406616 5.333746 5.287488 4.936681 5.475776 21 C 8.395615 6.366504 6.524383 6.143409 6.765559 22 C 9.282222 7.446406 7.594316 7.342914 7.879915 23 C 9.283229 7.636389 7.628870 7.537181 7.918788 24 C 8.400532 6.804261 6.608359 6.600198 6.859781 25 C 7.416357 5.607139 5.351342 5.237270 5.549108 26 C 3.205045 2.506500 1.523989 2.531164 3.006681 27 C 3.591329 3.568494 2.536906 3.623829 3.675713 28 C 4.220101 4.698524 3.806954 4.769014 4.684298 29 C 4.521513 5.054153 4.348048 5.121370 5.137967 30 C 4.215633 4.367805 3.843125 4.414513 4.680406 31 C 3.560062 3.090529 2.553854 3.112223 3.643880 32 H 3.132314 4.460523 5.181542 6.618160 7.567672 33 H 1.081516 2.857156 3.536835 4.810818 5.839690 34 H 4.344981 2.644037 1.931057 2.511128 3.073738 35 H 4.878028 2.762760 2.165341 1.093001 2.159957 36 H 8.138813 5.719217 5.868822 4.950113 5.679109 37 H 8.631103 6.513520 6.807173 6.304120 7.042797 38 H 10.121113 8.306051 8.554381 8.274370 8.861051 39 H 8.655345 7.268887 6.957665 7.080541 7.202509 40 H 6.863013 5.126754 4.639466 4.612926 4.771881 41 H 3.903407 3.820202 2.739498 3.875166 3.819336 42 H 5.345155 6.099151 5.430978 6.173195 6.107122 43 H 4.869485 5.044344 4.688181 5.085112 5.397606 44 H 2.736880 1.091228 2.188883 2.811074 4.234809 45 H 3.312197 1.091452 2.178619 2.765183 4.188674 46 H 6.000121 4.197923 2.769656 2.164778 1.091979 47 H 6.785761 4.710590 3.502179 2.169734 1.092029 48 H 5.787983 4.239839 2.811938 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608870 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715929 3.024375 2.501950 3.721251 1.401016 22 C 5.973078 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195764 4.264043 1.438200 2.789859 24 C 5.539870 4.939271 3.765081 2.455089 2.421107 25 C 4.155654 3.758787 2.487210 3.722256 1.400410 26 C 3.861039 6.236399 5.759129 10.320612 6.778024 27 C 4.886953 7.253005 6.586171 10.598133 7.418827 28 C 6.137006 8.538141 7.936200 11.945571 8.800204 29 C 6.574821 8.974271 8.560964 12.969361 9.574442 30 C 5.854365 8.178976 7.946972 12.751161 9.092728 31 C 4.506404 6.813596 6.585585 11.491149 7.752212 32 H 6.800942 8.037762 7.141578 9.013397 7.249246 33 H 5.688446 7.594441 7.199045 11.309732 8.077218 34 H 2.491251 4.247030 3.231125 7.128123 3.831408 35 H 2.120782 4.258905 4.328623 9.803772 5.703576 36 H 3.488814 1.079868 2.209845 6.601421 2.936482 37 H 4.818074 2.735058 2.724642 4.588614 2.160762 38 H 6.861926 5.068606 4.649495 2.673398 3.405637 39 H 6.185281 5.879526 4.636443 2.673570 3.405780 40 H 3.776123 4.027200 2.685654 4.597741 2.150616 41 H 4.925261 7.181237 6.338293 9.865970 6.985607 42 H 7.639987 10.041021 9.639101 13.994543 10.647897 43 H 6.488037 8.719369 8.630786 13.625233 9.850594 44 H 3.343502 5.070236 4.941676 9.816870 6.063113 45 H 2.571170 3.922977 3.505263 8.052878 4.428951 46 H 2.756834 4.791380 4.174446 8.554482 5.069060 47 H 2.695187 4.494798 4.396050 9.427213 5.581478 48 H 3.437663 5.711774 5.399365 10.229803 6.521292 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038563 9.087118 9.049376 7.956405 6.741338 27 C 8.739954 9.658233 9.424155 8.217682 7.125125 28 C 10.121852 11.044152 10.792491 9.567718 8.495585 29 C 10.855167 11.876533 11.753647 10.587220 9.434973 30 C 10.305373 11.424080 11.462459 10.392185 9.154361 31 C 8.942318 10.082137 10.176103 9.154731 7.887652 32 H 8.048650 8.503728 8.213345 7.426202 6.909772 33 H 9.089084 10.063330 10.127739 9.232997 8.166712 34 H 5.156347 6.042677 5.873919 4.757745 3.575205 35 H 6.798061 8.069647 8.394680 7.545847 6.169764 36 H 2.924912 4.245385 5.261089 5.279715 4.283416 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328011 9.131634 8.763869 7.502309 6.510991 42 H 11.934494 12.946278 12.797307 11.611527 10.479483 43 H 11.013017 12.183772 12.307892 11.286787 10.016958 44 H 7.009508 8.170251 8.489806 7.732983 6.498193 45 H 5.364116 6.455558 6.741346 6.028951 4.846401 46 H 6.425876 7.411559 7.280901 6.125748 4.894322 47 H 6.780908 7.934536 8.076204 7.110904 5.798644 48 H 7.825960 8.926838 8.916359 7.805761 6.523890 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535177 5.465471 6.248059 7.018936 7.073703 33 H 3.043370 3.535380 3.903418 3.882084 3.429767 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742733 4.022000 4.969547 5.021421 4.065674 36 H 7.287436 8.326976 9.605649 10.008371 9.166591 37 H 8.326568 9.166719 10.530618 11.147802 10.474300 38 H 10.060966 10.677080 12.063208 12.864168 12.365098 39 H 8.193276 8.272378 9.574364 10.688327 10.633541 40 H 5.931999 6.200000 7.550964 8.542335 8.354813 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471217 5.688320 6.113557 5.417251 46 H 3.347706 3.694708 4.801067 5.517387 5.290653 47 H 4.007778 4.731276 5.657183 5.990694 5.435996 48 H 2.667943 3.178253 3.939114 4.281682 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378871 0.000000 33 H 2.972784 4.165045 0.000000 34 H 4.434556 4.961669 4.921643 0.000000 35 H 2.796338 7.125309 4.721920 3.516436 0.000000 36 H 7.805335 8.858783 8.519211 5.287640 5.201734 37 H 9.092742 8.513585 9.254431 5.685308 6.805165 38 H 11.009581 9.272008 10.903717 7.066657 8.938757 39 H 9.468679 7.461772 9.518604 5.038141 8.088723 40 H 7.144346 6.516253 7.579587 2.784532 5.628404 41 H 3.371822 5.125770 4.123322 3.185475 4.516191 42 H 3.388288 7.777678 4.644091 6.937028 6.028226 43 H 2.134511 7.867216 3.944007 6.556891 4.533772 44 H 2.798985 5.164916 2.695709 3.630451 2.580869 45 H 4.098878 4.603504 3.799230 2.525220 3.094370 46 H 4.288893 7.318327 6.175732 2.625874 3.062902 47 H 4.442380 8.544992 6.759636 3.896189 2.514976 48 H 3.112245 7.776662 5.646712 3.726848 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304982 0.000000 38 H 4.709297 2.464328 0.000000 39 H 6.294114 4.960019 4.302056 0.000000 40 H 4.753336 4.298056 4.959663 2.479334 0.000000 41 H 8.258011 8.867474 10.173471 7.452267 5.538332 42 H 11.070579 12.230890 13.938241 11.673661 9.567529 43 H 9.655062 11.096202 13.091547 11.582427 9.261751 44 H 5.956383 7.008790 8.972809 8.261470 6.070534 45 H 4.828830 5.473685 7.276978 6.600864 4.537995 46 H 5.804531 6.861481 8.438829 6.353904 4.009598 47 H 5.388507 6.969257 8.867924 7.527669 5.133050 48 H 6.710693 8.105668 9.918585 8.071356 5.681023 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965337 4.505841 0.000000 45 H 4.552384 7.168956 6.066298 1.778141 0.000000 46 H 3.523196 6.480484 6.127444 4.755515 4.377113 47 H 4.896290 6.911277 6.020662 4.916141 4.848287 48 H 3.518218 5.184321 4.622889 4.442626 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991920891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000076 0.000009 -0.000001 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3479 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 -0.000000120 -0.000002960 -0.000001367 2 9 -0.000000867 -0.000001360 -0.000000314 3 9 0.000001255 0.000002976 0.000000800 4 8 0.000000490 0.000000808 0.000000095 5 7 -0.000001667 0.000001154 0.000000880 6 7 -0.000002163 0.000001237 0.000001002 7 7 -0.000003181 0.000002520 0.000002003 8 7 0.000000659 -0.000000950 0.000000045 9 7 0.000001221 0.000001296 0.000000133 10 6 -0.000002697 0.000002096 0.000001768 11 6 -0.000002701 0.000000885 0.000001214 12 6 -0.000001581 -0.000000428 0.000000355 13 6 -0.000000125 0.000000253 -0.000000207 14 6 0.000000643 -0.000001122 -0.000000752 15 6 0.000001971 -0.000000742 -0.000000833 16 6 0.000000392 -0.000001753 -0.000000746 17 6 0.000000302 -0.000002876 -0.000001363 18 6 0.000000588 -0.000001538 -0.000000943 19 6 0.000001293 0.000000613 0.000000087 20 6 0.000000614 -0.000000954 -0.000000555 21 6 0.000000168 -0.000001451 -0.000000964 22 6 0.000000547 -0.000001022 -0.000000544 23 6 0.000000799 0.000000257 -0.000000259 24 6 0.000001385 0.000000664 0.000000033 25 6 0.000000961 0.000000208 -0.000000259 26 6 -0.000000072 0.000000463 0.000000073 27 6 0.000000524 0.000001550 0.000000457 28 6 0.000000379 0.000001868 0.000001062 29 6 0.000000186 0.000001280 0.000000312 30 6 -0.000000427 0.000000132 0.000000297 31 6 -0.000000481 -0.000000281 0.000000254 32 1 -0.000002830 0.000003034 0.000002074 33 1 -0.000002581 0.000000824 0.000001142 34 1 0.000000446 0.000000548 0.000000160 35 1 0.000000087 -0.000001698 -0.000000828 36 1 0.000000045 -0.000003398 -0.000001437 37 1 -0.000000310 -0.000002331 -0.000000920 38 1 0.000000040 -0.000001358 -0.000000544 39 1 0.000001843 0.000001580 0.000000142 40 1 0.000001521 0.000000566 -0.000000202 41 1 0.000000877 0.000002112 0.000000576 42 1 0.000000148 0.000001603 0.000000605 43 1 -0.000000793 -0.000000416 0.000000034 44 1 -0.000001967 -0.000000872 0.000000079 45 1 -0.000001465 -0.000000543 0.000000291 46 1 0.000002349 -0.000000203 -0.000000742 47 1 0.000002284 -0.000001679 -0.000001369 48 1 0.000002011 -0.000000593 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000091 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -2.91D-11 DEPred=-3.39D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.43381150D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44695 0.55305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.754403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.946523 6.664030 2 9 0 -2.012786 10.802629 2.890057 3 9 0 2.348989 9.531844 -0.058553 4 8 0 1.107082 8.410648 4.440563 5 7 0 1.134655 11.169488 5.058016 6 7 0 2.181897 10.899883 5.862991 7 7 0 2.704181 12.552634 4.414224 8 7 0 -0.482828 7.355921 6.490470 9 7 0 3.712398 4.226323 12.040517 10 6 0 3.095865 11.753448 5.441928 11 6 0 1.464740 12.150886 4.199204 12 6 0 -0.086666 10.392511 5.137513 13 6 0 -0.045097 9.172608 4.181973 14 6 0 -1.330096 8.307381 4.365562 15 6 0 -1.303032 7.078778 3.446450 16 6 0 -1.462951 7.860297 5.798203 17 6 0 -2.194777 7.255456 8.035240 18 6 0 -0.875930 7.013145 7.769425 19 6 0 2.938014 4.699490 11.321368 20 6 0 0.107563 6.424895 8.696868 21 6 0 -0.142904 6.372980 10.074336 22 6 0 0.779652 5.805072 10.938671 23 6 0 1.975810 5.286771 10.428237 24 6 0 2.242436 5.340845 9.055910 25 6 0 1.310271 5.907838 8.199583 26 6 0 0.060305 9.664761 2.743496 27 6 0 1.174491 9.354234 1.964879 28 6 0 1.264606 9.844096 0.671036 29 6 0 0.284937 10.642493 0.103244 30 6 0 -0.831516 10.958367 0.871049 31 6 0 -0.921440 10.467662 2.162809 32 1 0 4.075735 11.805746 5.894779 33 1 0 0.778485 12.534899 3.456732 34 1 0 0.975850 7.977040 5.303251 35 1 0 -2.195567 8.927421 4.118251 36 1 0 -2.751331 7.050708 8.937704 37 1 0 -1.056966 6.793826 10.479184 38 1 0 0.584529 5.767999 12.004337 39 1 0 3.171493 4.937993 8.668712 40 1 0 1.505935 5.947271 7.134314 41 1 0 1.965222 8.737799 2.372441 42 1 0 0.398074 11.004573 -0.911457 43 1 0 -1.631136 11.579040 0.484325 44 1 0 -0.934603 11.038105 4.903017 45 1 0 -0.171763 10.052266 6.171079 46 1 0 -0.414830 6.478786 3.655075 47 1 0 -2.190655 6.464211 3.610640 48 1 0 -1.282582 7.385420 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827353 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661089 4.226016 4.800152 0.000000 5 N 5.455138 3.839402 5.507791 2.827227 0.000000 6 N 5.986249 5.142291 6.079814 3.061833 1.348105 7 N 7.641738 5.256936 5.408980 4.439309 2.188829 8 N 2.555538 5.213783 7.459459 2.800425 4.383089 9 N 9.343930 12.639479 13.281376 9.058452 10.178783 10 C 7.259304 5.789164 5.979017 4.016504 2.082005 11 C 6.584676 3.952828 5.076394 3.765044 1.345234 12 C 4.072725 2.988175 5.802781 2.416310 1.449703 13 C 4.022280 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723128 3.831499 5.624930 2.927590 5.027262 16 C 1.734242 4.173361 7.185161 2.958233 4.271555 17 C 1.717015 6.252076 9.557052 5.015820 5.938739 18 C 2.539577 6.281788 8.832961 4.119063 5.354380 19 C 8.188857 11.525872 12.377447 8.029351 9.183820 20 C 3.984579 7.574924 9.556910 4.801915 6.066904 21 C 4.696790 8.644774 10.902449 6.119964 7.057062 22 C 6.071796 9.876916 11.717107 7.008684 7.967754 23 C 6.755483 10.156659 11.319570 6.809224 8.009568 24 C 6.293524 9.271231 10.032411 5.658105 7.154259 25 C 4.977551 7.949386 9.077950 4.520573 6.130681 26 C 5.240612 2.369373 3.620390 2.355542 2.962336 27 C 6.417436 3.621123 2.346331 2.650266 3.586674 28 C 7.575645 4.072362 1.343759 4.035953 4.584664 29 C 7.801412 3.615453 2.349474 4.946654 5.054652 30 C 6.868300 2.344365 3.607594 4.794837 4.630452 31 C 5.548475 1.353561 4.062747 3.678909 3.619711 32 H 8.064168 6.863285 6.602609 4.738601 3.123292 33 H 6.733464 3.333627 4.882832 4.252687 2.134318 34 H 4.167507 4.768584 5.749075 0.974407 3.205790 35 H 2.834128 2.249061 6.201936 3.358337 4.123154 36 H 2.452944 7.155165 10.634939 6.079561 6.864198 37 H 4.417865 8.635910 11.407944 6.615298 7.303334 38 H 6.771311 10.731432 12.759043 8.029156 8.816468 39 H 7.120636 9.729519 9.896724 5.847937 7.484475 40 H 4.918396 7.346401 8.080671 3.672003 5.632088 41 H 6.582734 4.511761 2.586023 2.262865 3.716889 42 H 8.833871 4.506055 2.588908 5.989595 6.017005 43 H 7.290960 2.556563 4.508561 5.760934 5.360595 44 H 4.095598 2.295633 6.137424 3.359446 2.079210 45 H 3.531121 3.836341 6.740426 2.706482 2.047882 46 H 4.207355 4.672722 5.545349 2.581724 5.135352 47 H 3.480968 4.401449 6.594067 3.918221 5.940725 48 H 4.619056 3.528790 4.881748 3.306435 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478186 6.440003 0.000000 9 N 9.221750 11.335973 7.628718 0.000000 10 C 1.319547 1.359518 5.765824 10.028913 0.000000 11 C 2.201706 1.320549 5.659912 11.372636 2.088753 12 C 2.435184 3.602513 3.347882 10.005310 3.474669 13 C 3.281585 4.363146 2.970036 10.017046 4.256039 14 C 4.614917 5.856614 2.477574 10.049215 5.711661 15 C 5.708348 6.852549 3.164743 10.351281 6.721961 16 C 4.746388 6.426384 1.301641 8.885746 6.005528 17 C 6.095555 8.072895 2.308068 7.753233 7.412698 18 C 5.300145 7.400034 1.381214 6.860128 6.607789 19 C 8.295207 10.461127 6.488171 1.157900 9.184283 20 C 5.688518 7.914079 2.466488 5.385958 6.922287 21 C 6.605527 8.850473 3.731731 4.830875 7.803734 22 C 7.327068 9.581326 4.877036 3.508206 8.423907 23 C 7.238160 9.460001 5.082548 2.596100 8.242312 24 C 6.411029 8.588850 4.250774 3.508679 7.410174 25 C 5.580314 7.773367 2.869358 4.832234 6.705532 26 C 3.969626 4.256903 4.434585 11.373170 4.567141 27 C 4.312676 4.309176 5.217369 11.586843 4.640881 28 C 5.377035 4.839423 6.565847 12.915733 5.455323 29 C 6.069546 5.299616 7.224104 13.979027 6.134907 30 C 5.831257 5.253278 6.684092 13.810307 6.078603 31 C 4.848594 4.749853 5.348267 12.569641 5.342715 32 H 2.099577 2.151986 6.398147 9.764721 1.080719 33 H 3.230004 2.150677 6.133212 12.301286 3.149908 34 H 3.211055 4.971273 1.980661 8.182135 4.333008 35 H 5.108514 6.102237 3.321221 10.943796 6.143110 36 H 6.971853 8.971937 3.350852 7.706127 8.278038 37 H 6.975613 9.170269 4.068836 5.637080 8.198647 38 H 8.161124 10.398750 5.836393 3.487354 9.230256 39 H 6.662995 8.735090 4.893381 3.488283 7.541106 40 H 5.157669 7.243307 2.520716 5.648094 6.253298 41 H 4.111629 4.389522 4.986051 10.811001 4.449072 42 H 7.006149 6.006455 8.299227 14.989431 6.942938 43 H 6.628010 5.931860 7.431495 14.702427 6.852210 44 H 3.263928 3.971582 4.035169 10.905911 4.128779 45 H 2.520533 4.196359 2.732956 9.136664 3.755406 46 H 5.582471 6.869947 2.968746 9.613701 6.583304 47 H 6.623253 7.853283 3.464858 10.531714 7.699152 48 H 6.029785 6.830697 4.169714 11.309399 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755135 2.547507 1.559982 0.000000 15 C 5.826961 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956819 2.518862 1.506650 2.483361 17 C 7.216125 4.762569 4.810848 3.914174 4.677971 18 C 6.679940 4.355458 4.268885 3.669823 4.344518 19 C 10.412447 8.933042 8.937488 8.922829 9.255366 20 C 7.406611 5.333733 5.287486 4.936682 5.475786 21 C 8.395588 6.366476 6.524372 6.143406 6.765569 22 C 9.282193 7.446378 7.594305 7.342912 7.879928 23 C 9.283216 7.636370 7.628866 7.537183 7.918802 24 C 8.400539 6.804254 6.608364 6.600204 6.859795 25 C 7.416370 5.607138 5.351349 5.237276 5.549119 26 C 3.205049 2.506499 1.523988 2.531164 3.006682 27 C 3.591339 3.568493 2.536906 3.623829 3.675714 28 C 4.220107 4.698522 3.806954 4.769014 4.684300 29 C 4.521513 5.054151 4.348047 5.121370 5.137970 30 C 4.215627 4.367803 3.843125 4.414513 4.680409 31 C 3.560057 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181542 6.618162 7.567673 33 H 1.081516 2.857156 3.536844 4.810820 5.839698 34 H 4.344989 2.644033 1.931056 2.511130 3.073740 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138823 5.719225 5.868827 4.950113 5.679104 37 H 8.631063 6.513484 6.807154 6.304112 7.042804 38 H 10.121073 8.306015 8.554366 8.274367 8.861064 39 H 8.655364 7.268888 6.957675 7.080550 7.202524 40 H 6.863046 5.126768 4.639484 4.612937 4.771891 41 H 3.903423 3.820201 2.739498 3.875166 3.819336 42 H 5.345153 6.099149 5.430978 6.173195 6.107125 43 H 4.869474 5.044343 4.688180 5.085113 5.397610 44 H 2.736874 1.091228 2.188882 2.811072 4.234807 45 H 3.312195 1.091452 2.178620 2.765186 4.188676 46 H 6.000132 4.197923 2.769658 2.164778 1.091979 47 H 6.785764 4.710589 3.502179 2.169734 1.092029 48 H 5.787986 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024378 2.501950 3.721251 1.401016 22 C 5.973076 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939268 3.765081 2.455089 2.421107 25 C 4.155656 3.758783 2.487210 3.722256 1.400410 26 C 3.861040 6.236401 5.759129 10.320611 6.778024 27 C 4.886954 7.253008 6.586174 10.598139 7.418830 28 C 6.137007 8.538143 7.936202 11.945577 8.800208 29 C 6.574822 8.974272 8.560965 12.969364 9.574444 30 C 5.854365 8.178976 7.946971 12.751159 9.092726 31 C 4.506404 6.813597 6.585583 11.491144 7.752209 32 H 6.800951 8.037788 7.141591 9.013387 7.249252 33 H 5.688447 7.594441 7.199041 11.309717 8.077209 34 H 2.491255 4.247037 3.231130 7.128124 3.831412 35 H 2.120782 4.258904 4.328622 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818067 2.735065 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185285 5.879522 4.636443 2.673570 3.405780 40 H 3.776128 4.027194 2.685653 4.597741 2.150615 41 H 4.925264 7.181241 6.338298 9.865980 6.985614 42 H 7.639988 10.041022 9.639102 13.994547 10.647899 43 H 6.488037 8.719368 8.630783 13.625227 9.850591 44 H 3.343498 5.070236 4.941665 9.816844 6.063095 45 H 2.571174 3.922987 3.505257 8.052850 4.428934 46 H 2.756832 4.791375 4.174450 8.554502 5.069071 47 H 2.695188 4.494794 4.396058 9.427237 5.581493 48 H 3.437663 5.711771 5.399368 10.229818 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038553 9.087109 9.049375 7.956413 6.741348 27 C 8.739949 9.658230 9.424160 8.217696 7.125140 28 C 10.121847 11.044149 10.792496 9.567733 8.495600 29 C 10.855159 11.876526 11.753650 10.587233 9.434987 30 C 10.305360 11.424067 11.462456 10.392193 9.154370 31 C 8.942304 10.082123 10.176098 9.154737 7.887659 32 H 8.048638 8.503712 8.213340 7.426216 6.909793 33 H 9.089054 10.063299 10.127725 9.233004 8.166723 34 H 5.156343 6.042673 5.873921 4.757753 3.575217 35 H 6.798054 8.069642 8.394679 7.545851 6.169769 36 H 2.924917 4.245388 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328010 9.131635 8.763878 7.502327 6.511008 42 H 11.934486 12.946271 12.797310 11.611541 10.479497 43 H 11.013002 12.183757 12.307887 11.286793 10.016966 44 H 7.009474 8.170216 8.489782 7.732973 6.498188 45 H 5.364084 6.455524 6.741321 6.028938 4.846394 46 H 6.425889 7.411575 7.280919 6.125765 4.894334 47 H 6.780927 7.934559 8.076225 7.110922 5.798658 48 H 7.825968 8.926848 8.916372 7.805774 6.523900 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465459 6.248040 7.018916 7.073685 33 H 3.043383 3.535403 3.903439 3.882096 3.429768 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065673 36 H 7.287439 8.326980 9.605652 10.008372 9.166591 37 H 8.326550 9.166706 10.530604 11.147784 10.474277 38 H 10.060952 10.677072 12.063200 12.864154 12.365080 39 H 8.193291 8.272399 9.574387 10.688347 10.633557 40 H 5.932020 6.200025 7.550989 8.542358 8.354833 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968059 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347711 3.694714 4.801073 5.517394 5.290659 47 H 4.007778 4.731277 5.657183 5.990695 5.435996 48 H 2.667942 3.178250 3.939114 4.281685 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961672 4.921653 0.000000 35 H 2.796336 7.125310 4.721916 3.516437 0.000000 36 H 7.805336 8.858815 8.519214 5.287647 5.201735 37 H 9.092719 8.513562 9.254385 5.685299 6.805153 38 H 11.009562 9.271980 10.903674 7.066651 8.938749 39 H 9.468691 7.461796 9.518624 5.038153 8.088730 40 H 7.144365 6.516291 7.579619 2.784554 5.628414 41 H 3.371822 5.125762 4.123348 3.185476 4.516190 42 H 3.388289 7.777655 4.644102 6.937029 6.028225 43 H 2.134511 7.867196 3.944000 6.556891 4.533771 44 H 2.798985 5.164915 2.695701 3.630446 2.580867 45 H 4.098878 4.603507 3.799226 2.525214 3.094376 46 H 4.288898 7.318330 6.175747 2.625878 3.062902 47 H 4.442381 8.544995 6.759640 3.896195 2.514975 48 H 3.112248 7.776655 5.646721 3.726848 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304999 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867466 10.173468 7.452292 5.538360 42 H 11.070581 12.230872 13.938228 11.673683 9.567554 43 H 9.655062 11.096177 13.091525 11.582441 9.261770 44 H 5.956386 7.008746 8.972766 8.261468 6.070544 45 H 4.828844 5.473645 7.276938 6.600858 4.538004 46 H 5.804523 6.861491 8.438846 6.353921 4.009608 47 H 5.388501 6.969275 8.867948 7.527686 5.133058 48 H 6.710689 8.105673 9.918595 8.071371 5.681033 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480492 6.127450 4.755514 4.377114 47 H 4.896290 6.911278 6.020663 4.916138 4.848290 48 H 3.518214 5.184324 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991464466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000041 -0.000003 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2947 896. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000043 -0.000003033 -0.000001262 2 9 -0.000001030 -0.000001310 -0.000000253 3 9 0.000001077 0.000003003 0.000000949 4 8 0.000000430 0.000000880 0.000000256 5 7 -0.000002056 0.000000717 0.000000933 6 7 -0.000002177 0.000001478 0.000001173 7 7 -0.000002918 0.000002242 0.000001766 8 7 0.000000624 -0.000000949 -0.000000476 9 7 0.000001280 0.000001223 0.000000147 10 6 -0.000002636 0.000002274 0.000001765 11 6 -0.000002647 0.000001218 0.000001321 12 6 -0.000001416 -0.000000214 0.000000308 13 6 -0.000000039 -0.000000004 0.000000024 14 6 0.000000568 -0.000001097 -0.000000700 15 6 0.000001898 -0.000000890 -0.000000936 16 6 0.000000512 -0.000001598 -0.000000736 17 6 0.000000194 -0.000002742 -0.000001169 18 6 0.000000464 -0.000001530 -0.000000900 19 6 0.000001144 0.000000730 0.000000002 20 6 0.000000594 -0.000000969 -0.000000596 21 6 0.000000160 -0.000001501 -0.000000704 22 6 0.000000290 -0.000000928 -0.000000476 23 6 0.000000980 0.000000152 -0.000000172 24 6 0.000001392 0.000000730 -0.000000167 25 6 0.000001180 0.000000169 -0.000000318 26 6 0.000000005 0.000000424 0.000000158 27 6 0.000000473 0.000001547 0.000000534 28 6 0.000000594 0.000001925 0.000000622 29 6 0.000000104 0.000001254 0.000000504 30 6 -0.000000428 0.000000148 0.000000181 31 6 -0.000000380 -0.000000299 0.000000008 32 1 -0.000002870 0.000003001 0.000002093 33 1 -0.000002627 0.000000857 0.000001121 34 1 0.000000508 0.000000580 0.000000075 35 1 0.000000118 -0.000001775 -0.000000782 36 1 0.000000006 -0.000003401 -0.000001445 37 1 -0.000000307 -0.000002378 -0.000000903 38 1 0.000000000 -0.000001375 -0.000000567 39 1 0.000001881 0.000001580 0.000000121 40 1 0.000001559 0.000000569 -0.000000185 41 1 0.000000895 0.000002097 0.000000618 42 1 0.000000166 0.000001591 0.000000618 43 1 -0.000000804 -0.000000425 0.000000050 44 1 -0.000001882 -0.000000935 0.000000181 45 1 -0.000001525 -0.000000596 0.000000177 46 1 0.000002327 -0.000000182 -0.000000750 47 1 0.000002350 -0.000001653 -0.000001375 48 1 0.000002012 -0.000000603 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003401 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000022 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 2.09D-11 DEPred=-3.75D-11 R=-5.57D-01 Trust test=-5.57D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.13374745D-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= 1.98114447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 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-0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23395 0.00000 0.00000 -0.00000 -0.00000 1.23395 D6 -0.88609 -0.00000 0.00000 -0.00000 -0.00000 -0.88609 D7 -2.98415 0.00000 0.00000 -0.00000 -0.00000 -2.98415 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D11 -3.14063 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0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.023056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946506 6.664024 2 9 0 -2.012784 10.802635 2.890061 3 9 0 2.348983 9.531842 -0.058556 4 8 0 1.107079 8.410642 4.440559 5 7 0 1.134661 11.169480 5.058018 6 7 0 2.181902 10.899870 5.862993 7 7 0 2.704193 12.552619 4.414228 8 7 0 -0.482829 7.355924 6.490470 9 7 0 3.712406 4.226348 12.040523 10 6 0 3.095875 11.753430 5.441931 11 6 0 1.464750 12.150878 4.199208 12 6 0 -0.086662 10.392507 5.137514 13 6 0 -0.045098 9.172606 4.181972 14 6 0 -1.330100 8.307383 4.365561 15 6 0 -1.303042 7.078782 3.446446 16 6 0 -1.462954 7.860294 5.798201 17 6 0 -2.194783 7.255440 8.035234 18 6 0 -0.875933 7.013140 7.769423 19 6 0 2.938020 4.699510 11.321372 20 6 0 0.107562 6.424896 8.696867 21 6 0 -0.142910 6.372972 10.074334 22 6 0 0.779648 5.805070 10.938670 23 6 0 1.975814 5.286785 10.428239 24 6 0 2.242445 5.340867 9.055914 25 6 0 1.310278 5.907854 8.199585 26 6 0 0.060303 9.664761 2.743496 27 6 0 1.174487 9.354232 1.964877 28 6 0 1.264602 9.844095 0.671035 29 6 0 0.284935 10.642497 0.103245 30 6 0 -0.831516 10.958373 0.871052 31 6 0 -0.921440 10.467666 2.162811 32 1 0 4.075745 11.805724 5.894781 33 1 0 0.778497 12.534895 3.456737 34 1 0 0.975847 7.977036 5.303248 35 1 0 -2.195569 8.927426 4.118254 36 1 0 -2.751337 7.050684 8.937695 37 1 0 -1.056979 6.793808 10.479180 38 1 0 0.584520 5.767992 12.004336 39 1 0 3.171508 4.938026 8.668718 40 1 0 1.505947 5.947294 7.134317 41 1 0 1.965216 8.737794 2.372437 42 1 0 0.398072 11.004578 -0.911455 43 1 0 -1.631134 11.579049 0.484331 44 1 0 -0.934597 11.038105 4.903020 45 1 0 -0.171760 10.052261 6.171080 46 1 0 -0.414841 6.478787 3.655066 47 1 0 -2.190666 6.464216 3.610637 48 1 0 -1.282595 7.385427 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827361 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661092 4.226017 4.800151 0.000000 5 N 5.455151 3.839404 5.507792 2.827226 0.000000 6 N 5.986260 5.142292 6.079816 3.061833 1.348105 7 N 7.641751 5.256938 5.408981 4.439307 2.188829 8 N 2.555538 5.213782 7.459458 2.800423 4.383081 9 N 9.343930 12.639473 13.281374 9.058449 10.178763 10 C 7.259316 5.789166 5.979019 4.016502 2.082005 11 C 6.584690 3.952830 5.076394 3.765042 1.345234 12 C 4.072738 2.988176 5.802781 2.416310 1.449703 13 C 4.022285 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723120 3.831498 5.624929 2.927591 5.027262 16 C 1.734242 4.173363 7.185161 2.958233 4.271555 17 C 1.717015 6.252081 9.557052 5.015822 5.938747 18 C 2.539577 6.281789 8.832961 4.119063 5.354378 19 C 8.188857 11.525866 12.377446 8.029348 9.183802 20 C 3.984578 7.574923 9.556909 4.801914 6.066896 21 C 4.696790 8.644774 10.902451 6.119966 7.057060 22 C 6.071795 9.876914 11.717108 7.008685 7.967747 23 C 6.755483 10.156655 11.319569 6.809222 8.009551 24 C 6.293525 9.271225 10.032407 5.658098 7.154235 25 C 4.977552 7.949381 9.077946 4.520566 6.130660 26 C 5.240616 2.369373 3.620390 2.355542 2.962337 27 C 6.417438 3.621123 2.346331 2.650266 3.586675 28 C 7.575648 4.072363 1.343759 4.035953 4.584665 29 C 7.801415 3.615453 2.349474 4.946654 5.054654 30 C 6.868305 2.344365 3.607595 4.794837 4.630454 31 C 5.548481 1.353561 4.062746 3.678909 3.619712 32 H 8.064179 6.863287 6.602611 4.738599 3.123292 33 H 6.733479 3.333630 4.882831 4.252685 2.134318 34 H 4.167511 4.768584 5.749075 0.974407 3.205785 35 H 2.834129 2.249062 6.201937 3.358337 4.123154 36 H 2.452943 7.155171 10.634940 6.079563 6.864208 37 H 4.417864 8.635912 11.407948 6.615303 7.303341 38 H 6.771310 10.731431 12.759046 8.029159 8.816465 39 H 7.120637 9.729512 9.896717 5.847928 7.484445 40 H 4.918397 7.346395 8.080664 3.671991 5.632060 41 H 6.582735 4.511761 2.586023 2.262865 3.716890 42 H 8.833874 4.506055 2.588908 5.989595 6.017007 43 H 7.290965 2.556563 4.508561 5.760934 5.360596 44 H 4.095613 2.295634 6.137424 3.359446 2.079210 45 H 3.531135 3.836341 6.740427 2.706482 2.047882 46 H 4.207348 4.672720 5.545345 2.581724 5.135351 47 H 3.480955 4.401449 6.594067 3.918222 5.940725 48 H 4.619048 3.528788 4.881749 3.306438 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478177 6.439995 0.000000 9 N 9.221724 11.335945 7.628718 0.000000 10 C 1.319548 1.359518 5.765815 10.028883 0.000000 11 C 2.201706 1.320549 5.659905 11.372613 2.088753 12 C 2.435184 3.602513 3.347876 10.005297 3.474669 13 C 3.281585 4.363145 2.970034 10.017041 4.256038 14 C 4.614916 5.856614 2.477575 10.049216 5.711661 15 C 5.708348 6.852549 3.164749 10.351292 6.721961 16 C 4.746387 6.426384 1.301641 8.885747 6.005527 17 C 6.095561 8.072902 2.308068 7.753232 7.412705 18 C 5.300141 7.400031 1.381214 6.860128 6.607785 19 C 8.295184 10.461101 6.488171 1.157900 9.184255 20 C 5.688507 7.914068 2.466488 5.385958 6.922275 21 C 6.605523 8.850470 3.731732 4.830875 7.803731 22 C 7.327059 9.581317 4.877036 3.508207 8.423897 23 C 7.238140 9.459980 5.082548 2.596100 8.242288 24 C 6.411000 8.588820 4.250774 3.508679 7.410141 25 C 5.580288 7.773341 2.869358 4.832234 6.705504 26 C 3.969627 4.256903 4.434584 11.373166 4.567142 27 C 4.312678 4.309176 5.217368 11.586840 4.640882 28 C 5.377037 4.839424 6.565846 12.915730 5.455325 29 C 6.069549 5.299618 7.224103 13.979024 6.134910 30 C 5.831259 5.253281 6.684091 13.810302 6.078605 31 C 4.848595 4.749855 5.348266 12.569636 5.342718 32 H 2.099577 2.151986 6.398137 9.764685 1.080719 33 H 3.230004 2.150677 6.133206 12.301266 3.149908 34 H 3.211050 4.971267 1.980660 8.182132 4.333002 35 H 5.108513 6.102237 3.321220 10.943795 6.143110 36 H 6.971863 8.971948 3.350852 7.706127 8.278048 37 H 6.975620 9.170276 4.068836 5.637080 8.198654 38 H 8.161121 10.398746 5.836393 3.487355 9.230251 39 H 6.662957 8.735050 4.893381 3.488283 7.541062 40 H 5.157634 7.243273 2.520716 5.648094 6.253261 41 H 4.111631 4.389521 4.986049 10.810999 4.449073 42 H 7.006152 6.006457 8.299226 14.989427 6.942941 43 H 6.628012 5.931863 7.431494 14.702422 6.852213 44 H 3.263928 3.971582 4.035164 10.905898 4.128779 45 H 2.520533 4.196359 2.732949 9.136650 3.755406 46 H 5.582471 6.869945 2.968755 9.613716 6.583302 47 H 6.623253 7.853283 3.464864 10.531728 7.699152 48 H 6.029786 6.830697 4.169719 11.309410 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826961 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956821 2.518863 1.506650 2.483361 17 C 7.216133 4.762577 4.810851 3.914174 4.677968 18 C 6.679938 4.355458 4.268885 3.669824 4.344520 19 C 10.412426 8.933030 8.937483 8.922830 9.255377 20 C 7.406602 5.333728 5.287484 4.936683 5.475791 21 C 8.395586 6.366476 6.524372 6.143407 6.765572 22 C 9.282186 7.446374 7.594305 7.342913 7.879934 23 C 9.283199 7.636359 7.628862 7.537184 7.918812 24 C 8.400514 6.804239 6.608357 6.600205 6.859807 25 C 7.416348 5.607124 5.351342 5.237277 5.549130 26 C 3.205050 2.506499 1.523988 2.531164 3.006681 27 C 3.591339 3.568493 2.536906 3.623829 3.675713 28 C 4.220108 4.698522 3.806954 4.769014 4.684299 29 C 4.521514 5.054151 4.348048 5.121370 5.137969 30 C 4.215629 4.367804 3.843125 4.414513 4.680407 31 C 3.560059 3.090528 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181541 6.618161 7.567672 33 H 1.081516 2.857155 3.536843 4.810821 5.839698 34 H 4.344984 2.644030 1.931056 2.511131 3.073745 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138834 5.719235 5.868831 4.950112 5.679099 37 H 8.631069 6.513489 6.807158 6.304113 7.042805 38 H 10.121070 8.306014 8.554366 8.274367 8.861069 39 H 8.655332 7.268868 6.957666 7.080551 7.202538 40 H 6.863018 5.126749 4.639474 4.612938 4.771905 41 H 3.903422 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099150 5.430978 6.173195 6.107124 43 H 4.869477 5.044343 4.688180 5.085113 5.397608 44 H 2.736874 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000130 4.197923 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169734 1.092029 48 H 5.787987 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501950 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939268 3.765081 2.455089 2.421107 25 C 4.155657 3.758783 2.487210 3.722256 1.400410 26 C 3.861040 6.236403 5.759129 10.320607 6.778022 27 C 4.886954 7.253009 6.586174 10.598136 7.418829 28 C 6.137007 8.538144 7.936202 11.945575 8.800207 29 C 6.574822 8.974274 8.560965 12.969361 9.574443 30 C 5.854366 8.178979 7.946971 12.751155 9.092725 31 C 4.506405 6.813600 6.585584 11.491140 7.752207 32 H 6.800950 8.037794 7.141586 9.013355 7.249239 33 H 5.688448 7.594450 7.199040 11.309699 8.077202 34 H 2.491256 4.247039 3.231130 7.128121 3.831410 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818067 2.735064 2.724641 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185285 5.879522 4.636443 2.673570 3.405780 40 H 3.776129 4.027195 2.685654 4.597741 2.150615 41 H 4.925263 7.181242 6.338297 9.865978 6.985613 42 H 7.639988 10.041024 9.639103 13.994544 10.647898 43 H 6.488038 8.719371 8.630784 13.625223 9.850589 44 H 3.343500 5.070245 4.941665 9.816832 6.063091 45 H 2.571175 3.922996 3.505255 8.052837 4.428927 46 H 2.756833 4.791372 4.174454 8.554516 5.069079 47 H 2.695187 4.494787 4.396059 9.427250 5.581499 48 H 3.437663 5.711768 5.399371 10.229829 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038554 9.087109 9.049372 7.956408 6.741343 27 C 8.739951 9.658231 9.424158 8.217691 7.125135 28 C 10.121848 11.044150 10.792495 9.567729 8.495596 29 C 10.855160 11.876526 11.753647 10.587228 9.434982 30 C 10.305361 11.424067 11.462453 10.392188 9.154366 31 C 8.942305 10.082123 10.176095 9.154731 7.887654 32 H 8.048633 8.503700 8.213313 7.426178 6.909761 33 H 9.089052 10.063293 10.127710 9.232982 8.166705 34 H 5.156345 6.042674 5.873918 4.757747 3.575210 35 H 6.798053 8.069640 8.394678 7.545850 6.169768 36 H 2.924916 4.245387 5.261085 5.279708 4.283408 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131637 8.763876 7.502322 6.511003 42 H 11.934487 12.946271 12.797308 11.611536 10.479493 43 H 11.013002 12.183756 12.307883 11.286788 10.016961 44 H 7.009474 8.170212 8.489772 7.732959 6.498176 45 H 5.364083 6.455519 6.741309 6.028921 4.846378 46 H 6.425896 7.411584 7.280932 6.125780 4.894349 47 H 6.780929 7.934564 8.076236 7.110937 5.798671 48 H 7.825972 8.926855 8.916381 7.805786 6.523911 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535169 5.465460 6.248043 7.018919 7.073688 33 H 3.043383 3.535402 3.903439 3.882097 3.429770 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742733 4.022000 4.969547 5.021421 4.065674 36 H 7.287443 8.326982 9.605654 10.008375 9.166595 37 H 8.326554 9.166710 10.530608 11.147787 10.474280 38 H 10.060953 10.677074 12.063202 12.864156 12.365080 39 H 8.193283 8.272391 9.574380 10.688340 10.633549 40 H 5.932012 6.200017 7.550982 8.542352 8.354827 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347709 3.694711 4.801070 5.517390 5.290656 47 H 4.007778 4.731276 5.657183 5.990695 5.435996 48 H 2.667942 3.178251 3.939114 4.281684 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378860 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961666 4.921649 0.000000 35 H 2.796337 7.125309 4.721918 3.516438 0.000000 36 H 7.805340 8.858824 8.519225 5.287649 5.201735 37 H 9.092722 8.513569 9.254391 5.685304 6.805151 38 H 11.009562 9.271975 10.903672 7.066653 8.938747 39 H 9.468683 7.461745 9.518596 5.038144 8.088730 40 H 7.144358 6.516250 7.579596 2.784542 5.628414 41 H 3.371822 5.125762 4.123346 3.185476 4.516191 42 H 3.388289 7.777658 4.644103 6.937029 6.028226 43 H 2.134511 7.867200 3.944003 6.556891 4.533773 44 H 2.798985 5.164916 2.695701 3.630444 2.580867 45 H 4.098878 4.603506 3.799226 2.525212 3.094374 46 H 4.288895 7.318329 6.175745 2.625884 3.062902 47 H 4.442380 8.544994 6.759641 3.896198 2.514975 48 H 3.112246 7.776657 5.646721 3.726853 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304997 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867470 10.173472 7.452284 5.538351 42 H 11.070583 12.230875 13.938230 11.673676 9.567547 43 H 9.655067 11.096180 13.091525 11.582433 9.261764 44 H 5.956398 7.008752 8.972765 8.261449 6.070528 45 H 4.828855 5.473651 7.276936 6.600836 4.537983 46 H 5.804520 6.861494 8.438854 6.353940 4.009626 47 H 5.388492 6.969272 8.867952 7.527705 5.133077 48 H 6.710684 8.105674 9.918600 8.071386 5.681047 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523198 6.480488 6.127447 4.755514 4.377114 47 H 4.896290 6.911278 6.020663 4.916139 4.848290 48 H 3.518216 5.184323 4.622892 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992650176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2391 2227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000114 -0.000003001 -0.000001313 2 9 -0.000000956 -0.000001359 -0.000000278 3 9 0.000001129 0.000003004 0.000000913 4 8 0.000000486 0.000000864 0.000000252 5 7 -0.000002024 0.000000930 0.000000886 6 7 -0.000002039 0.000001339 0.000001210 7 7 -0.000003088 0.000002252 0.000001844 8 7 0.000000596 -0.000000994 -0.000000477 9 7 0.000001226 0.000001224 0.000000111 10 6 -0.000002701 0.000002286 0.000001762 11 6 -0.000002565 0.000001161 0.000001207 12 6 -0.000001433 -0.000000365 0.000000286 13 6 -0.000000147 0.000000073 -0.000000015 14 6 0.000000591 -0.000001139 -0.000000647 15 6 0.000001920 -0.000000838 -0.000000890 16 6 0.000000326 -0.000001545 -0.000000847 17 6 0.000000185 -0.000002711 -0.000001181 18 6 0.000000488 -0.000001580 -0.000000768 19 6 0.000001303 0.000000669 0.000000131 20 6 0.000000608 -0.000000964 -0.000000547 21 6 0.000000197 -0.000001476 -0.000000801 22 6 0.000000310 -0.000000911 -0.000000496 23 6 0.000000860 0.000000204 -0.000000275 24 6 0.000001373 0.000000701 -0.000000178 25 6 0.000001148 0.000000154 -0.000000246 26 6 -0.000000015 0.000000445 0.000000146 27 6 0.000000568 0.000001538 0.000000465 28 6 0.000000522 0.000001908 0.000000746 29 6 0.000000136 0.000001258 0.000000438 30 6 -0.000000427 0.000000124 0.000000211 31 6 -0.000000514 -0.000000230 0.000000095 32 1 -0.000002874 0.000003011 0.000002099 33 1 -0.000002606 0.000000856 0.000001140 34 1 0.000000501 0.000000559 0.000000108 35 1 0.000000124 -0.000001768 -0.000000798 36 1 0.000000021 -0.000003403 -0.000001431 37 1 -0.000000297 -0.000002341 -0.000000892 38 1 0.000000030 -0.000001360 -0.000000552 39 1 0.000001853 0.000001549 0.000000139 40 1 0.000001548 0.000000547 -0.000000222 41 1 0.000000895 0.000002114 0.000000612 42 1 0.000000162 0.000001590 0.000000617 43 1 -0.000000804 -0.000000436 0.000000048 44 1 -0.000001917 -0.000000898 0.000000128 45 1 -0.000001514 -0.000000591 0.000000234 46 1 0.000002331 -0.000000192 -0.000000758 47 1 0.000002347 -0.000001651 -0.000001375 48 1 0.000002022 -0.000000607 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 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 0.000000228 RMS 0.000000049 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.86D-11 DEPred=-2.02D-12 R=-1.42D+01 Trust test=-1.42D+01 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.61995365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -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 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.399648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963108 7.946537 6.664030 2 9 0 -2.012786 10.802620 2.890059 3 9 0 2.348996 9.531863 -0.058551 4 8 0 1.107090 8.410650 4.440563 5 7 0 1.134645 11.169496 5.058014 6 7 0 2.181895 10.899893 5.862978 7 7 0 2.704151 12.552663 4.414224 8 7 0 -0.482824 7.355911 6.490467 9 7 0 3.712384 4.226299 12.040520 10 6 0 3.095852 11.753471 5.441917 11 6 0 1.464713 12.150904 4.199209 12 6 0 -0.086669 10.392507 5.137513 13 6 0 -0.045092 9.172606 4.181972 14 6 0 -1.330087 8.307372 4.365558 15 6 0 -1.303011 7.078767 3.446450 16 6 0 -1.462944 7.860292 5.798199 17 6 0 -2.194770 7.255471 8.035242 18 6 0 -0.875926 7.013145 7.769425 19 6 0 2.938003 4.699470 11.321370 20 6 0 0.107563 6.424891 8.696869 21 6 0 -0.142885 6.373019 10.074342 22 6 0 0.779668 5.805106 10.938677 23 6 0 1.975802 5.286757 10.428238 24 6 0 2.242409 5.340787 9.055906 25 6 0 1.310248 5.907786 8.199579 26 6 0 0.060309 9.664762 2.743496 27 6 0 1.174498 9.354243 1.964880 28 6 0 1.264611 9.844107 0.671038 29 6 0 0.284938 10.642500 0.103247 30 6 0 -0.831517 10.958367 0.871052 31 6 0 -0.921439 10.467659 2.162811 32 1 0 4.075724 11.805776 5.894761 33 1 0 0.778449 12.534917 3.456744 34 1 0 0.975857 7.977038 5.303249 35 1 0 -2.195561 8.927406 4.118242 36 1 0 -2.751322 7.050730 8.937709 37 1 0 -1.056928 6.793906 10.479192 38 1 0 0.584560 5.768068 12.004348 39 1 0 3.171448 4.937897 8.668705 40 1 0 1.505897 5.947186 7.134306 41 1 0 1.965231 8.737811 2.372441 42 1 0 0.398074 11.004583 -0.911453 43 1 0 -1.631140 11.579037 0.484329 44 1 0 -0.934612 11.038094 4.903019 45 1 0 -0.171760 10.052261 6.171080 46 1 0 -0.414810 6.478777 3.655085 47 1 0 -2.190634 6.464198 3.610634 48 1 0 -1.282552 7.385406 2.398277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827336 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661086 4.226015 4.800154 0.000000 5 N 5.455120 3.839394 5.507788 2.827231 0.000000 6 N 5.986239 5.142282 6.079798 3.061830 1.348105 7 N 7.641718 5.256922 5.408983 4.439321 2.188828 8 N 2.555538 5.213782 7.459465 2.800430 4.383099 9 N 9.343929 12.639482 13.281392 9.058461 10.178807 10 C 7.259291 5.789152 5.979004 4.016508 2.082005 11 C 6.584653 3.952815 5.076401 3.765056 1.345234 12 C 4.072705 2.988172 5.802780 2.416310 1.449703 13 C 4.022272 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440517 3.840071 15 C 3.723140 3.831505 5.624933 2.927585 5.027262 16 C 1.734241 4.173356 7.185163 2.958234 4.271554 17 C 1.717015 6.252063 9.557053 5.015819 5.938728 18 C 2.539577 6.281781 8.832965 4.119065 5.354381 19 C 8.188857 11.525873 12.377462 8.029360 9.183843 20 C 3.984578 7.574921 9.556918 4.801920 6.066913 21 C 4.696791 8.644756 10.902444 6.119954 7.057040 22 C 6.071796 9.876902 11.717105 7.008677 7.967740 23 C 6.755482 10.156659 11.319583 6.809231 8.009587 24 C 6.293522 9.271244 10.032438 5.658127 7.154309 25 C 4.977549 7.949399 9.077976 4.520598 6.130731 26 C 5.240604 2.369372 3.620390 2.355542 2.962332 27 C 6.417432 3.621123 2.346331 2.650267 3.586671 28 C 7.575641 4.072362 1.343759 4.035954 4.584659 29 C 7.801404 3.615453 2.349474 4.946655 5.054646 30 C 6.868289 2.344365 3.607594 4.794837 4.630444 31 C 5.548463 1.353561 4.062747 3.678909 3.619704 32 H 8.064160 6.863273 6.602590 4.738604 3.123291 33 H 6.733436 3.333614 4.882853 4.252703 2.134318 34 H 4.167506 4.768583 5.749077 0.974407 3.205798 35 H 2.834126 2.249059 6.201932 3.358337 4.123155 36 H 2.452945 7.155150 10.634940 6.079560 6.864182 37 H 4.417867 8.635878 11.407926 6.615277 7.303284 38 H 6.771313 10.731411 12.759033 8.029142 8.816438 39 H 7.120633 9.729543 9.896765 5.847972 7.484550 40 H 4.918391 7.346427 8.080713 3.672050 5.632170 41 H 6.582734 4.511761 2.586023 2.262867 3.716890 42 H 8.833863 4.506055 2.588907 5.989596 6.016998 43 H 7.290946 2.556563 4.508561 5.760934 5.360586 44 H 4.095569 2.295630 6.137426 3.359446 2.079209 45 H 3.531104 3.836341 6.740425 2.706480 2.047882 46 H 4.207363 4.672730 5.545363 2.581722 5.135354 47 H 3.480988 4.401450 6.594068 3.918219 5.940725 48 H 4.619068 3.528802 4.881744 3.306425 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478201 6.440018 0.000000 9 N 9.221783 11.336017 7.628718 0.000000 10 C 1.319547 1.359518 5.765841 10.028958 0.000000 11 C 2.201706 1.320549 5.659923 11.372667 2.088753 12 C 2.435184 3.602513 3.347885 10.005320 3.474669 13 C 3.281581 4.363149 2.970040 10.017053 4.256038 14 C 4.614917 5.856616 2.477574 10.049215 5.711662 15 C 5.708343 6.852553 3.164736 10.351270 6.721960 16 C 4.746391 6.426385 1.301641 8.885747 6.005532 17 C 6.095552 8.072884 2.308068 7.753232 7.412694 18 C 5.300153 7.400040 1.381214 6.860128 6.607799 19 C 8.295239 10.461166 6.488171 1.157900 9.184325 20 C 5.688535 7.914096 2.466488 5.385958 6.922308 21 C 6.605510 8.850455 3.731728 4.830876 7.803720 22 C 7.327061 9.581318 4.877034 3.508207 8.423903 23 C 7.238189 9.460035 5.082547 2.596101 8.242349 24 C 6.411093 8.588922 4.250776 3.508679 7.410250 25 C 5.580377 7.773434 2.869362 4.832234 6.705604 26 C 3.969616 4.256902 4.434588 11.373178 4.567133 27 C 4.312663 4.309179 5.217374 11.586855 4.640872 28 C 5.377020 4.839421 6.565851 12.915746 5.455309 29 C 6.069531 5.299608 7.224106 13.979039 6.134891 30 C 5.831244 5.253266 6.684093 13.810315 6.078587 31 C 4.848583 4.749843 5.348268 12.569648 5.342703 32 H 2.099577 2.151986 6.398167 9.764776 1.080719 33 H 3.230004 2.150677 6.133220 12.301314 3.149908 34 H 3.211060 4.971289 1.980666 8.182142 4.333019 35 H 5.108516 6.102235 3.321222 10.943798 6.143111 36 H 6.971848 8.971921 3.350852 7.706124 8.278030 37 H 6.975567 9.170215 4.068830 5.637081 8.198599 38 H 8.161099 10.398720 5.836389 3.487354 9.230230 39 H 6.663086 8.735196 4.893385 3.488283 7.541216 40 H 5.157767 7.243410 2.520723 5.648095 6.253406 41 H 4.111618 4.389531 4.986057 10.811015 4.449067 42 H 7.006133 6.006445 8.299229 14.989443 6.942921 43 H 6.627997 5.931844 7.431495 14.702434 6.852193 44 H 3.263930 3.971578 4.035168 10.905918 4.128778 45 H 2.520536 4.196358 2.732961 9.136670 3.755408 46 H 5.582467 6.869957 2.968734 9.613684 6.583306 47 H 6.623252 7.853286 3.464853 10.531704 7.699153 48 H 6.029774 6.830696 4.169706 11.309385 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550143 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826965 3.914084 2.550983 1.534589 0.000000 16 C 5.434824 2.956815 2.518862 1.506650 2.483361 17 C 7.216110 4.762554 4.810843 3.914174 4.677977 18 C 6.679941 4.355453 4.268884 3.669823 4.344516 19 C 10.412475 8.933050 8.937494 8.922829 9.255356 20 C 7.406621 5.333733 5.287488 4.936682 5.475780 21 C 8.395565 6.366452 6.524359 6.143401 6.765568 22 C 9.282181 7.446360 7.594297 7.342908 7.879925 23 C 9.283240 7.636376 7.628871 7.537182 7.918793 24 C 8.400596 6.804284 6.608383 6.600206 6.859779 25 C 7.416424 5.607169 5.351370 5.237280 5.549103 26 C 3.205051 2.506498 1.523988 2.531164 3.006685 27 C 3.591346 3.568493 2.536906 3.623829 3.675716 28 C 4.220111 4.698521 3.806953 4.769013 4.684303 29 C 4.521510 5.054150 4.348047 5.121370 5.137975 30 C 4.215619 4.367802 3.843124 4.414512 4.680415 31 C 3.560050 3.090525 2.553852 3.112222 3.643888 32 H 3.132314 4.460524 5.181540 6.618164 7.567670 33 H 1.081516 2.857155 3.536850 4.810821 5.839705 34 H 4.345002 2.644034 1.931057 2.511128 3.073732 35 H 4.878022 2.762763 2.165340 1.093001 2.159957 36 H 8.138803 5.719207 5.868821 4.950113 5.679112 37 H 8.631008 6.513437 6.807129 6.304103 7.042809 38 H 10.121041 8.305986 8.554350 8.274361 8.861065 39 H 8.655450 7.268934 6.957705 7.080555 7.202503 40 H 6.863134 5.126823 4.639523 4.612943 4.771867 41 H 3.903435 3.820202 2.739499 3.875167 3.819336 42 H 5.345151 6.099148 5.430978 6.173194 6.107130 43 H 4.869463 5.044340 4.688179 5.085112 5.397616 44 H 2.736870 1.091228 2.188881 2.811069 4.234806 45 H 3.312193 1.091452 2.178620 2.765189 4.188675 46 H 6.000142 4.197922 2.769660 2.164778 1.091978 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787987 4.239836 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939264 3.765080 2.455090 2.421107 25 C 4.155658 3.758778 2.487209 3.722257 1.400410 26 C 3.861039 6.236396 5.759129 10.320618 6.778026 27 C 4.886955 7.253007 6.586177 10.598150 7.418836 28 C 6.137008 8.538141 7.936204 11.945589 8.800213 29 C 6.574821 8.974268 8.560965 12.969374 9.574447 30 C 5.854362 8.178968 7.946968 12.751166 9.092727 31 C 4.506400 6.813588 6.585580 11.491149 7.752208 32 H 6.800958 8.037789 7.141605 9.013439 7.249279 33 H 5.688443 7.594421 7.199037 11.309741 8.077215 34 H 2.491257 4.247038 3.231133 7.128131 3.831417 35 H 2.120782 4.258904 4.328622 9.803774 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818062 2.735072 2.724640 4.588616 2.160761 38 H 6.861920 5.068614 4.649496 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776131 4.027186 2.685652 4.597742 2.150615 41 H 4.925267 7.181244 6.338303 9.865993 6.985623 42 H 7.639986 10.041018 9.639102 13.994558 10.647902 43 H 6.488033 8.719358 8.630779 13.625233 9.850590 44 H 3.343488 5.070213 4.941654 9.816849 6.063090 45 H 2.571172 3.922972 3.505251 8.052856 4.428933 46 H 2.756830 4.791377 4.174443 8.554485 5.069060 47 H 2.695191 4.494807 4.396060 9.427228 5.581491 48 H 3.437663 5.711777 5.399366 10.229806 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038541 9.087101 9.049381 7.956434 6.741369 27 C 8.739941 9.658225 9.424170 8.217720 7.125164 28 C 10.121838 11.044144 10.792506 9.567758 8.495624 29 C 10.855148 11.876519 11.753658 10.587255 9.435008 30 C 10.305347 11.424058 11.462461 10.392212 9.154389 31 C 8.942290 10.082113 10.176102 9.154754 7.887677 32 H 8.048628 8.503713 8.213386 7.426303 6.909873 33 H 9.089028 10.063284 10.127745 9.233055 8.166772 34 H 5.156335 6.042668 5.873928 4.757774 3.575242 35 H 6.798051 8.069639 8.394680 7.545856 6.169774 36 H 2.924923 4.245391 5.261082 5.279700 4.283399 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328005 9.131633 8.763890 7.502354 6.511036 42 H 11.934475 12.946264 12.797319 11.611563 10.479518 43 H 11.012986 12.183746 12.307890 11.286810 10.016982 44 H 7.009446 8.170195 8.489784 7.732997 6.498213 45 H 5.364057 6.455504 6.741324 6.028966 4.846425 46 H 6.425884 7.411567 7.280903 6.125741 4.894311 47 H 6.780937 7.934565 8.076218 7.110901 5.798636 48 H 7.825965 8.926843 8.916360 7.805757 6.523885 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535158 5.465446 6.248023 7.018897 7.073667 33 H 3.043393 3.535422 3.903456 3.882105 3.429768 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742729 4.021996 4.969541 5.021415 4.065668 36 H 7.287434 8.326979 9.605650 10.008367 9.166582 37 H 8.326525 9.166685 10.530582 11.147759 10.474250 38 H 10.060936 10.677060 12.063187 12.864139 12.365062 39 H 8.193323 8.272436 9.574424 10.688382 10.633587 40 H 5.932057 6.200067 7.551029 8.542395 8.354866 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916487 4.968059 4.034073 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347720 3.694725 4.801087 5.517408 5.290672 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667942 3.178246 3.939112 4.281689 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972783 4.165044 0.000000 34 H 4.434555 4.961683 4.921667 0.000000 35 H 2.796333 7.125311 4.721912 3.516437 0.000000 36 H 7.805326 8.858813 8.519188 5.287647 5.201735 37 H 9.092691 8.513518 9.254328 5.685280 6.805145 38 H 11.009543 9.271958 10.903640 7.066640 8.938745 39 H 9.468720 7.461920 9.518702 5.038184 8.088738 40 H 7.144396 6.516408 7.579699 2.784603 5.628422 41 H 3.371823 5.125752 4.123370 3.185478 4.516188 42 H 3.388289 7.777633 4.644110 6.937029 6.028220 43 H 2.134511 7.867177 3.943993 6.556891 4.533767 44 H 2.798984 5.164916 2.695694 3.630446 2.580867 45 H 4.098877 4.603509 3.799223 2.525214 3.094384 46 H 4.288909 7.318331 6.175762 2.625869 3.062902 47 H 4.442381 8.544996 6.759643 3.896190 2.514972 48 H 3.112256 7.776645 5.646729 3.726835 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464331 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753313 4.298054 4.959663 2.479336 0.000000 41 H 8.258018 8.867448 10.173459 7.452332 5.538405 42 H 11.070575 12.230848 13.938213 11.673719 9.567589 43 H 9.655050 11.096148 13.091506 11.582470 9.261800 44 H 5.956361 7.008695 8.972733 8.261509 6.070590 45 H 4.828826 5.473594 7.276905 6.600901 4.538059 46 H 5.804527 6.861492 8.438842 6.353892 4.009574 47 H 5.388517 6.969296 8.867961 7.527656 5.133021 48 H 6.710697 8.105675 9.918593 8.071349 5.681011 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505840 0.000000 45 H 4.552381 7.168954 6.066298 1.778141 0.000000 46 H 3.523209 6.480506 6.127463 4.755514 4.377110 47 H 4.896290 6.911279 6.020664 4.916135 4.848292 48 H 3.518205 5.184328 4.622905 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989887780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000003 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2694 2628. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000113 -0.000003088 -0.000001183 2 9 -0.000001122 -0.000001262 -0.000000292 3 9 0.000000923 0.000003025 0.000001078 4 8 0.000000386 0.000001073 0.000000200 5 7 -0.000002133 0.000000305 0.000000956 6 7 -0.000002256 0.000001605 0.000001176 7 7 -0.000002833 0.000002012 0.000001584 8 7 0.000000716 -0.000000866 -0.000000703 9 7 0.000001394 0.000001186 0.000000231 10 6 -0.000002609 0.000002444 0.000001820 11 6 -0.000002559 0.000001581 0.000001442 12 6 -0.000001282 0.000000156 0.000000339 13 6 0.000000050 -0.000000458 0.000000126 14 6 0.000000407 -0.000001029 -0.000000652 15 6 0.000001775 -0.000000994 -0.000001031 16 6 0.000000608 -0.000001572 -0.000000718 17 6 0.000000183 -0.000002716 -0.000001184 18 6 0.000000398 -0.000001513 -0.000000841 19 6 0.000000859 0.000000852 -0.000000210 20 6 0.000000536 -0.000000947 -0.000000684 21 6 0.000000170 -0.000001548 -0.000000473 22 6 0.000000142 -0.000000879 -0.000000425 23 6 0.000001176 0.000000076 -0.000000187 24 6 0.000001436 0.000000742 -0.000000178 25 6 0.000001347 0.000000121 -0.000000330 26 6 0.000000094 0.000000442 0.000000192 27 6 0.000000372 0.000001553 0.000000624 28 6 0.000000877 0.000001910 0.000000286 29 6 -0.000000009 0.000001246 0.000000681 30 6 -0.000000482 0.000000172 0.000000163 31 6 -0.000000338 -0.000000277 -0.000000198 32 1 -0.000002880 0.000002956 0.000002100 33 1 -0.000002684 0.000000850 0.000001129 34 1 0.000000526 0.000000558 0.000000115 35 1 0.000000185 -0.000001843 -0.000000720 36 1 -0.000000064 -0.000003393 -0.000001439 37 1 -0.000000310 -0.000002418 -0.000000885 38 1 -0.000000034 -0.000001371 -0.000000584 39 1 0.000001878 0.000001601 0.000000098 40 1 0.000001600 0.000000562 -0.000000194 41 1 0.000000918 0.000002053 0.000000654 42 1 0.000000189 0.000001595 0.000000597 43 1 -0.000000783 -0.000000424 0.000000055 44 1 -0.000001858 -0.000000997 0.000000287 45 1 -0.000001569 -0.000000663 0.000000127 46 1 0.000002357 -0.000000193 -0.000000731 47 1 0.000002418 -0.000001627 -0.000001379 48 1 0.000001997 -0.000000598 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001291 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 0.000000077 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -2.14D-11 DEPred=-2.40D-11 R= 8.91D-01 Trust test= 8.91D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.36315806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114453D-03 Quartic linear search produced a step of -0.25628. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 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0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 -0.00000 0.00000 -0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 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-0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.231494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.946530 6.664028 2 9 0 -2.012785 10.802626 2.890061 3 9 0 2.348991 9.531856 -0.058553 4 8 0 1.107088 8.410649 4.440562 5 7 0 1.134649 11.169493 5.058014 6 7 0 2.181900 10.899888 5.862978 7 7 0 2.704159 12.552655 4.414221 8 7 0 -0.482825 7.355914 6.490468 9 7 0 3.712388 4.226312 12.040522 10 6 0 3.095859 11.753462 5.441914 11 6 0 1.464719 12.150901 4.199209 12 6 0 -0.086666 10.392507 5.137515 13 6 0 -0.045093 9.172606 4.181973 14 6 0 -1.330089 8.307375 4.365559 15 6 0 -1.303015 7.078769 3.446451 16 6 0 -1.462946 7.860293 5.798200 17 6 0 -2.194774 7.255462 8.035240 18 6 0 -0.875928 7.013143 7.769424 19 6 0 2.938006 4.699480 11.321371 20 6 0 0.107562 6.424892 8.696869 21 6 0 -0.142892 6.373007 10.074340 22 6 0 0.779661 5.805097 10.938676 23 6 0 1.975804 5.286763 10.428239 24 6 0 2.242417 5.340806 9.055908 25 6 0 1.310254 5.907801 8.199581 26 6 0 0.060308 9.664762 2.743497 27 6 0 1.174494 9.354240 1.964879 28 6 0 1.264608 9.844104 0.671037 29 6 0 0.284937 10.642500 0.103247 30 6 0 -0.831516 10.958370 0.871053 31 6 0 -0.921439 10.467662 2.162812 32 1 0 4.075733 11.805763 5.894756 33 1 0 0.778455 12.534916 3.456747 34 1 0 0.975856 7.977037 5.303248 35 1 0 -2.195562 8.927409 4.118244 36 1 0 -2.751327 7.050717 8.937704 37 1 0 -1.056942 6.793881 10.479189 38 1 0 0.584549 5.768049 12.004345 39 1 0 3.171462 4.937928 8.668709 40 1 0 1.505908 5.947211 7.134309 41 1 0 1.965226 8.737805 2.372439 42 1 0 0.398073 11.004582 -0.911453 43 1 0 -1.631137 11.579043 0.484331 44 1 0 -0.934608 11.038096 4.903024 45 1 0 -0.171756 10.052259 6.171081 46 1 0 -0.414816 6.478777 3.655085 47 1 0 -2.190640 6.464202 3.610633 48 1 0 -1.282555 7.385409 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827343 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661088 4.226016 4.800153 0.000000 5 N 5.455128 3.839395 5.507790 2.827230 0.000000 6 N 5.986248 5.142283 6.079799 3.061830 1.348105 7 N 7.641727 5.256922 5.408982 4.439319 2.188829 8 N 2.555538 5.213783 7.459463 2.800429 4.383096 9 N 9.343929 12.639480 13.281388 9.058458 10.178797 10 C 7.259300 5.789152 5.979004 4.016506 2.082005 11 C 6.584661 3.952815 5.076404 3.765055 1.345234 12 C 4.072713 2.988174 5.802782 2.416310 1.449703 13 C 4.022275 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978162 5.882836 2.440517 3.840072 15 C 3.723135 3.831508 5.624930 2.927586 5.027262 16 C 1.734242 4.173359 7.185162 2.958234 4.271555 17 C 1.717015 6.252068 9.557053 5.015821 5.938734 18 C 2.539577 6.281784 8.832964 4.119066 5.354382 19 C 8.188857 11.525872 12.377459 8.029357 9.183834 20 C 3.984578 7.574922 9.556916 4.801920 6.066911 21 C 4.696791 8.644760 10.902446 6.119958 7.057046 22 C 6.071796 9.876905 11.717106 7.008680 7.967744 23 C 6.755482 10.156658 11.319580 6.809230 8.009580 24 C 6.293523 9.271240 10.032431 5.658121 7.154292 25 C 4.977550 7.949396 9.077969 4.520591 6.130716 26 C 5.240607 2.369373 3.620390 2.355542 2.962333 27 C 6.417433 3.621123 2.346331 2.650267 3.586673 28 C 7.575642 4.072362 1.343759 4.035954 4.584661 29 C 7.801406 3.615453 2.349474 4.946655 5.054647 30 C 6.868293 2.344365 3.607594 4.794837 4.630445 31 C 5.548468 1.353561 4.062746 3.678909 3.619705 32 H 8.064168 6.863273 6.602589 4.738601 3.123292 33 H 6.733444 3.333614 4.882857 4.252702 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205796 35 H 2.834127 2.249062 6.201932 3.358337 4.123156 36 H 2.452944 7.155156 10.634940 6.079562 6.864191 37 H 4.417866 8.635887 11.407931 6.615284 7.303299 38 H 6.771312 10.731416 12.759037 8.029147 8.816446 39 H 7.120634 9.729536 9.896754 5.847962 7.484526 40 H 4.918393 7.346421 8.080702 3.672037 5.632145 41 H 6.582733 4.511761 2.586023 2.262866 3.716891 42 H 8.833865 4.506055 2.588908 5.989596 6.016999 43 H 7.290951 2.556563 4.508561 5.760934 5.360586 44 H 4.095576 2.295633 6.137429 3.359446 2.079210 45 H 3.531114 3.836343 6.740425 2.706479 2.047883 46 H 4.207357 4.672733 5.545361 2.581723 5.135354 47 H 3.480981 4.401452 6.594064 3.918220 5.940726 48 H 4.619065 3.528805 4.881740 3.306424 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478198 6.440015 0.000000 9 N 9.221771 11.336004 7.628717 0.000000 10 C 1.319548 1.359518 5.765837 10.028945 0.000000 11 C 2.201706 1.320549 5.659920 11.372656 2.088753 12 C 2.435184 3.602513 3.347882 10.005312 3.474669 13 C 3.281581 4.363148 2.970038 10.017050 4.256037 14 C 4.614917 5.856615 2.477574 10.049214 5.711662 15 C 5.708343 6.852551 3.164737 10.351273 6.721958 16 C 4.746392 6.426386 1.301641 8.885746 6.005532 17 C 6.095559 8.072891 2.308068 7.753232 7.412701 18 C 5.300154 7.400041 1.381214 6.860128 6.607800 19 C 8.295229 10.461155 6.488171 1.157900 9.184313 20 C 5.688533 7.914093 2.466488 5.385958 6.922306 21 C 6.605518 8.850463 3.731729 4.830876 7.803728 22 C 7.327065 9.581323 4.877034 3.508207 8.423908 23 C 7.238181 9.460026 5.082547 2.596101 8.242340 24 C 6.411074 8.588902 4.250776 3.508679 7.410228 25 C 5.580359 7.773416 2.869361 4.832234 6.705585 26 C 3.969616 4.256900 4.434587 11.373175 4.567132 27 C 4.312664 4.309178 5.217372 11.586852 4.640871 28 C 5.377021 4.839420 6.565850 12.915742 5.455309 29 C 6.069532 5.299607 7.224106 13.979035 6.134891 30 C 5.831244 5.253265 6.684093 13.810312 6.078587 31 C 4.848583 4.749842 5.348268 12.569645 5.342703 32 H 2.099577 2.151986 6.398162 9.764760 1.080719 33 H 3.230004 2.150677 6.133217 12.301304 3.149908 34 H 3.211059 4.971286 1.980665 8.182140 4.333016 35 H 5.108517 6.102236 3.321222 10.943797 6.143112 36 H 6.971857 8.971931 3.350852 7.706125 8.278040 37 H 6.975585 9.170234 4.068831 5.637081 8.198618 38 H 8.161109 10.398731 5.836390 3.487355 9.230242 39 H 6.663057 8.735165 4.893384 3.488283 7.541183 40 H 5.157738 7.243382 2.520722 5.648095 6.253375 41 H 4.111619 4.389531 4.986055 10.811012 4.449067 42 H 7.006134 6.006444 8.299229 14.989439 6.942920 43 H 6.627997 5.931843 7.431495 14.702431 6.852193 44 H 3.263930 3.971580 4.035164 10.905909 4.128779 45 H 2.520536 4.196359 2.732956 9.136661 3.755408 46 H 5.582467 6.869956 2.968735 9.613686 6.583305 47 H 6.623253 7.853285 3.464857 10.531711 7.699152 48 H 6.029773 6.830693 4.169707 11.309387 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547508 1.559983 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434824 2.956816 2.518862 1.506650 2.483361 17 C 7.216117 4.762560 4.810845 3.914174 4.677974 18 C 6.679942 4.355454 4.268884 3.669823 4.344515 19 C 10.412466 8.933044 8.937491 8.922829 9.255358 20 C 7.406619 5.333731 5.287487 4.936682 5.475781 21 C 8.395572 6.366457 6.524362 6.143402 6.765567 22 C 9.282184 7.446363 7.594299 7.342909 7.879925 23 C 9.283233 7.636371 7.628869 7.537182 7.918795 24 C 8.400580 6.804272 6.608377 6.600206 6.859783 25 C 7.416409 5.607157 5.351363 5.237279 5.549107 26 C 3.205052 2.506499 1.523988 2.531164 3.006685 27 C 3.591348 3.568494 2.536906 3.623828 3.675714 28 C 4.220114 4.698523 3.806954 4.769013 4.684302 29 C 4.521512 5.054151 4.348047 5.121370 5.137975 30 C 4.215620 4.367803 3.843124 4.414513 4.680415 31 C 3.560050 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460523 5.181539 6.618163 7.567668 33 H 1.081516 2.857155 3.536851 4.810822 5.839706 34 H 4.345001 2.644033 1.931056 2.511128 3.073733 35 H 4.878024 2.762765 2.165341 1.093001 2.159957 36 H 8.138812 5.719214 5.868824 4.950113 5.679107 37 H 8.631024 6.513449 6.807136 6.304106 7.042807 38 H 10.121050 8.305991 8.554354 8.274362 8.861064 39 H 8.655425 7.268917 6.957696 7.080553 7.202509 40 H 6.863110 5.126805 4.639512 4.612942 4.771874 41 H 3.903437 3.820202 2.739498 3.875165 3.819333 42 H 5.345152 6.099150 5.430978 6.173195 6.107130 43 H 4.869463 5.044342 4.688180 5.085113 5.397618 44 H 2.736871 1.091228 2.188882 2.811070 4.234808 45 H 3.312194 1.091452 2.178620 2.765189 4.188675 46 H 6.000143 4.197923 2.769661 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787987 4.239836 2.811931 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861039 6.236398 5.759129 10.320616 6.778025 27 C 4.886954 7.253008 6.586176 10.598147 7.418835 28 C 6.137007 8.538142 7.936204 11.945587 8.800212 29 C 6.574821 8.974269 8.560965 12.969371 9.574446 30 C 5.854363 8.178971 7.946969 12.751163 9.092727 31 C 4.506402 6.813591 6.585581 11.491147 7.752208 32 H 6.800958 8.037796 7.141606 9.013426 7.249275 33 H 5.688443 7.594427 7.199038 11.309732 8.077213 34 H 2.491257 4.247039 3.231133 7.128129 3.831416 35 H 2.120782 4.258904 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724641 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776131 4.027188 2.685653 4.597742 2.150615 41 H 4.925265 7.181243 6.338302 9.865990 6.985621 42 H 7.639987 10.041019 9.639103 13.994555 10.647902 43 H 6.488035 8.719361 8.630780 13.625230 9.850590 44 H 3.343488 5.070218 4.941653 9.816841 6.063087 45 H 2.571173 3.922979 3.505251 8.052848 4.428929 46 H 2.756828 4.791371 4.174441 8.554487 5.069059 47 H 2.695192 4.494803 4.396061 9.427234 5.581494 48 H 3.437663 5.711775 5.399365 10.229807 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038545 9.087103 9.049379 7.956428 6.741363 27 C 8.739943 9.658227 9.424167 8.217713 7.125158 28 C 10.121841 11.044146 10.792504 9.567752 8.495618 29 C 10.855151 11.876521 11.753655 10.587249 9.435003 30 C 10.305350 11.424060 11.462460 10.392207 9.154384 31 C 8.942293 10.082115 10.176101 9.154749 7.887672 32 H 8.048637 8.503718 8.213375 7.426278 6.909851 33 H 9.089034 10.063287 10.127738 9.233040 8.166758 34 H 5.156338 6.042670 5.873926 4.757768 3.575235 35 H 6.798052 8.069640 8.394679 7.545854 6.169773 36 H 2.924921 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328007 9.131635 8.763887 7.502346 6.511028 42 H 11.934478 12.946267 12.797317 11.611558 10.479513 43 H 11.012990 12.183749 12.307889 11.286805 10.016978 44 H 7.009449 8.170195 8.489778 7.732985 6.498201 45 H 5.364062 6.455505 6.741318 6.028952 4.846411 46 H 6.425882 7.411566 7.280905 6.125745 4.894315 47 H 6.780936 7.934565 8.076223 7.110910 5.798645 48 H 7.825965 8.926843 8.916361 7.805760 6.523887 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465445 6.248021 7.018895 7.073666 33 H 3.043394 3.535424 3.903460 3.882108 3.429769 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742730 4.021995 4.969541 5.021416 4.065670 36 H 7.287436 8.326979 9.605651 10.008369 9.166585 37 H 8.326532 9.166691 10.530589 11.147766 10.474257 38 H 10.060940 10.677064 12.063191 12.864144 12.365067 39 H 8.193314 8.272426 9.574415 10.688373 10.633579 40 H 5.932047 6.200056 7.551019 8.542385 8.354858 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347721 3.694725 4.801087 5.517409 5.290674 47 H 4.007777 4.731274 5.657181 5.990694 5.435997 48 H 2.667941 3.178242 3.939109 4.281687 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378843 0.000000 33 H 2.972784 4.165044 0.000000 34 H 4.434555 4.961680 4.921666 0.000000 35 H 2.796334 7.125311 4.721913 3.516438 0.000000 36 H 7.805330 8.858823 8.519196 5.287649 5.201735 37 H 9.092698 8.513538 9.254343 5.685287 6.805147 38 H 11.009548 9.271971 10.903648 7.066644 8.938746 39 H 9.468712 7.461882 9.518680 5.038174 8.088736 40 H 7.144388 6.516374 7.579678 2.784589 5.628420 41 H 3.371822 5.125751 4.123373 3.185477 4.516187 42 H 3.388289 7.777632 4.644113 6.937029 6.028221 43 H 2.134511 7.867177 3.943994 6.556891 4.533769 44 H 2.798988 5.164916 2.695696 3.630445 2.580869 45 H 4.098879 4.603509 3.799223 2.525212 3.094385 46 H 4.288910 7.318329 6.175764 2.625869 3.062902 47 H 4.442381 8.544994 6.759643 3.896192 2.514971 48 H 3.112256 7.776641 5.646729 3.726835 2.483874 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867454 10.173463 7.452321 5.538393 42 H 11.070577 12.230855 13.938217 11.673709 9.567580 43 H 9.655055 11.096155 13.091510 11.582461 9.261792 44 H 5.956366 7.008704 8.972736 8.261492 6.070574 45 H 4.828835 5.473607 7.276910 6.600882 4.538038 46 H 5.804521 6.861487 8.438839 6.353899 4.009581 47 H 5.388512 6.969292 8.867960 7.527668 5.133035 48 H 6.710694 8.105673 9.918592 8.071353 5.681015 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523208 6.480507 6.127465 4.755515 4.377109 47 H 4.896287 6.911277 6.020664 4.916136 4.848293 48 H 3.518200 5.184327 4.622907 4.442628 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989703018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3230 384. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000064 -0.000003082 -0.000001311 2 9 -0.000001017 -0.000001350 -0.000000270 3 9 0.000001054 0.000003018 0.000000969 4 8 0.000000419 0.000000894 0.000000251 5 7 -0.000002108 0.000000800 0.000000945 6 7 -0.000002056 0.000001370 0.000001165 7 7 -0.000003073 0.000002197 0.000001781 8 7 0.000000605 -0.000000938 -0.000000627 9 7 0.000001293 0.000001187 0.000000173 10 6 -0.000002674 0.000002335 0.000001841 11 6 -0.000002523 0.000001246 0.000001182 12 6 -0.000001411 -0.000000214 0.000000299 13 6 -0.000000053 -0.000000053 0.000000005 14 6 0.000000557 -0.000001128 -0.000000628 15 6 0.000001875 -0.000000909 -0.000000935 16 6 0.000000355 -0.000001580 -0.000000830 17 6 0.000000200 -0.000002659 -0.000001165 18 6 0.000000427 -0.000001590 -0.000000725 19 6 0.000000979 0.000000861 -0.000000158 20 6 0.000000616 -0.000000951 -0.000000607 21 6 0.000000178 -0.000001551 -0.000000665 22 6 0.000000450 -0.000000960 -0.000000525 23 6 0.000001026 0.000000118 -0.000000159 24 6 0.000001356 0.000000679 0.000000009 25 6 0.000001246 0.000000178 -0.000000270 26 6 0.000000030 0.000000432 0.000000186 27 6 0.000000496 0.000001551 0.000000512 28 6 0.000000644 0.000001904 0.000000610 29 6 0.000000098 0.000001244 0.000000505 30 6 -0.000000439 0.000000140 0.000000181 31 6 -0.000000440 -0.000000244 0.000000045 32 1 -0.000002874 0.000003002 0.000002108 33 1 -0.000002627 0.000000841 0.000001147 34 1 0.000000551 0.000000587 0.000000094 35 1 0.000000166 -0.000001735 -0.000000756 36 1 0.000000005 -0.000003385 -0.000001427 37 1 -0.000000319 -0.000002339 -0.000000902 38 1 0.000000009 -0.000001340 -0.000000594 39 1 0.000001824 0.000001563 0.000000115 40 1 0.000001540 0.000000542 -0.000000231 41 1 0.000000905 0.000002101 0.000000625 42 1 0.000000170 0.000001592 0.000000614 43 1 -0.000000802 -0.000000432 0.000000047 44 1 -0.000001868 -0.000000904 0.000000164 45 1 -0.000001537 -0.000000615 0.000000185 46 1 0.000002318 -0.000000169 -0.000000781 47 1 0.000002364 -0.000001653 -0.000001354 48 1 0.000001999 -0.000000601 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 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 0.000000190 RMS 0.000000044 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -2.55D-11 DEPred=-1.23D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.67416857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93153 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12332 A78 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23395 -0.00000 0.00000 0.00000 0.00000 1.23396 D6 -0.88608 0.00000 0.00000 0.00000 0.00000 -0.88608 D7 -2.98415 -0.00000 0.00000 0.00000 0.00000 -2.98414 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 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0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.363334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.946536 6.664028 2 9 0 -2.012788 10.802617 2.890059 3 9 0 2.348999 9.531868 -0.058548 4 8 0 1.107090 8.410650 4.440563 5 7 0 1.134641 11.169494 5.058018 6 7 0 2.181892 10.899890 5.862981 7 7 0 2.704147 12.552666 4.414233 8 7 0 -0.482825 7.355907 6.490463 9 7 0 3.712386 4.226304 12.040518 10 6 0 3.095848 11.753470 5.441923 11 6 0 1.464709 12.150907 4.199216 12 6 0 -0.086672 10.392504 5.137515 13 6 0 -0.045093 9.172605 4.181972 14 6 0 -1.330087 8.307369 4.365555 15 6 0 -1.303008 7.078764 3.446447 16 6 0 -1.462945 7.860287 5.798196 17 6 0 -2.194770 7.255471 8.035241 18 6 0 -0.875926 7.013144 7.769423 19 6 0 2.938004 4.699474 11.321368 20 6 0 0.107563 6.424891 8.696867 21 6 0 -0.142875 6.373038 10.074342 22 6 0 0.779678 5.805126 10.938678 23 6 0 1.975803 5.286759 10.428236 24 6 0 2.242401 5.340769 9.055901 25 6 0 1.310240 5.907767 8.199574 26 6 0 0.060309 9.664762 2.743497 27 6 0 1.174499 9.354245 1.964881 28 6 0 1.264613 9.844110 0.671040 29 6 0 0.284941 10.642503 0.103248 30 6 0 -0.831516 10.958368 0.871053 31 6 0 -0.921439 10.467659 2.162811 32 1 0 4.075720 11.805774 5.894767 33 1 0 0.778444 12.534922 3.456754 34 1 0 0.975858 7.977037 5.303248 35 1 0 -2.195561 8.927401 4.118238 36 1 0 -2.751321 7.050731 8.937708 37 1 0 -1.056911 6.793939 10.479194 38 1 0 0.584578 5.768103 12.004350 39 1 0 3.171433 4.937865 8.668699 40 1 0 1.505881 5.947153 7.134299 41 1 0 1.965233 8.737813 2.372442 42 1 0 0.398077 11.004587 -0.911451 43 1 0 -1.631139 11.579038 0.484329 44 1 0 -0.934615 11.038092 4.903020 45 1 0 -0.171765 10.052257 6.171080 46 1 0 -0.414806 6.478775 3.655082 47 1 0 -2.190631 6.464194 3.610629 48 1 0 -1.282548 7.385403 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827335 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661085 4.226016 4.800153 0.000000 5 N 5.455115 3.839395 5.507789 2.827230 0.000000 6 N 5.986235 5.142282 6.079797 3.061828 1.348105 7 N 7.641714 5.256923 5.408985 4.439322 2.188828 8 N 2.555538 5.213781 7.459463 2.800430 4.383098 9 N 9.343929 12.639479 13.281388 9.058457 10.178801 10 C 7.259287 5.789153 5.979003 4.016507 2.082005 11 C 6.584649 3.952816 5.076405 3.765058 1.345234 12 C 4.072701 2.988172 5.802780 2.416310 1.449703 13 C 4.022271 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440517 3.840072 15 C 3.723143 3.831506 5.624933 2.927586 5.027262 16 C 1.734242 4.173356 7.185163 2.958234 4.271553 17 C 1.717015 6.252061 9.557052 5.015818 5.938721 18 C 2.539576 6.281780 8.832964 4.119063 5.354376 19 C 8.188856 11.525870 12.377458 8.029356 9.183836 20 C 3.984578 7.574919 9.556916 4.801918 6.066908 21 C 4.696791 8.644748 10.902436 6.119946 7.057021 22 C 6.071796 9.876895 11.717097 7.008670 7.967723 23 C 6.755481 10.156657 11.319580 6.809229 8.009581 24 C 6.293521 9.271248 10.032441 5.658131 7.154316 25 C 4.977548 7.949404 9.077980 4.520604 6.130741 26 C 5.240603 2.369372 3.620390 2.355542 2.962333 27 C 6.417432 3.621123 2.346331 2.650267 3.586672 28 C 7.575641 4.072362 1.343759 4.035954 4.584660 29 C 7.801404 3.615453 2.349474 4.946655 5.054646 30 C 6.868289 2.344365 3.607594 4.794837 4.630445 31 C 5.548462 1.353561 4.062746 3.678909 3.619704 32 H 8.064155 6.863274 6.602589 4.738602 3.123292 33 H 6.733432 3.333616 4.882860 4.252706 2.134318 34 H 4.167506 4.768584 5.749077 0.974407 3.205797 35 H 2.834127 2.249059 6.201932 3.358337 4.123156 36 H 2.452945 7.155148 10.634939 6.079558 6.864175 37 H 4.417868 8.635865 11.407913 6.615264 7.303255 38 H 6.771313 10.731400 12.759022 8.029131 8.816412 39 H 7.120632 9.729550 9.896772 5.847981 7.484567 40 H 4.918389 7.346437 8.080723 3.672066 5.632194 41 H 6.582733 4.511761 2.586023 2.262867 3.716890 42 H 8.833863 4.506055 2.588907 5.989596 6.016999 43 H 7.290946 2.556563 4.508561 5.760934 5.360586 44 H 4.095565 2.295630 6.137426 3.359446 2.079209 45 H 3.531099 3.836341 6.740425 2.706480 2.047883 46 H 4.207365 4.672731 5.545363 2.581722 5.135354 47 H 3.480992 4.401451 6.594068 3.918220 5.940726 48 H 4.619070 3.528803 4.881744 3.306425 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478199 6.440018 0.000000 9 N 9.221775 11.336008 7.628717 0.000000 10 C 1.319547 1.359518 5.765840 10.028949 0.000000 11 C 2.201706 1.320549 5.659923 11.372660 2.088753 12 C 2.435184 3.602513 3.347885 10.005315 3.474669 13 C 3.281580 4.363150 2.970039 10.017050 4.256037 14 C 4.614916 5.856616 2.477573 10.049213 5.711662 15 C 5.708342 6.852554 3.164735 10.351269 6.721959 16 C 4.746390 6.426385 1.301641 8.885746 6.005531 17 C 6.095545 8.072878 2.308068 7.753231 7.412687 18 C 5.300148 7.400035 1.381214 6.860127 6.607794 19 C 8.295231 10.461158 6.488170 1.157900 9.184316 20 C 5.688529 7.914090 2.466488 5.385958 6.922302 21 C 6.605489 8.850433 3.731726 4.830875 7.803697 22 C 7.327040 9.581297 4.877032 3.508206 8.423880 23 C 7.238181 9.460028 5.082547 2.596100 8.242341 24 C 6.411102 8.588932 4.250777 3.508679 7.410260 25 C 5.580388 7.773446 2.869363 4.832234 6.705616 26 C 3.969614 4.256903 4.434587 11.373175 4.567133 27 C 4.312661 4.309181 5.217372 11.586851 4.640871 28 C 5.377018 4.839423 6.565850 12.915742 5.455309 29 C 6.069530 5.299610 7.224105 13.979035 6.134891 30 C 5.831243 5.253267 6.684092 13.810311 6.078588 31 C 4.848582 4.749845 5.348267 12.569644 5.342704 32 H 2.099577 2.151986 6.398165 9.764766 1.080719 33 H 3.230004 2.150677 6.133220 12.301307 3.149908 34 H 3.211058 4.971289 1.980666 8.182139 4.333018 35 H 5.108516 6.102236 3.321222 10.943796 6.143112 36 H 6.971840 8.971913 3.350852 7.706123 8.278022 37 H 6.975535 9.170182 4.068827 5.637081 8.198564 38 H 8.161070 10.398689 5.836387 3.487354 9.230198 39 H 6.663106 8.735218 4.893387 3.488283 7.541238 40 H 5.157795 7.243438 2.520726 5.648095 6.253436 41 H 4.111615 4.389533 4.986056 10.811011 4.449066 42 H 7.006132 6.006447 8.299228 14.989439 6.942921 43 H 6.627997 5.931845 7.431494 14.702430 6.852194 44 H 3.263930 3.971578 4.035168 10.905914 4.128779 45 H 2.520537 4.196358 2.732960 9.136666 3.755409 46 H 5.582466 6.869958 2.968733 9.613682 6.583305 47 H 6.623251 7.853287 3.464852 10.531704 7.699152 48 H 6.029773 6.830697 4.169705 11.309384 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826967 3.914085 2.550983 1.534589 0.000000 16 C 5.434824 2.956814 2.518861 1.506650 2.483361 17 C 7.216104 4.762549 4.810841 3.914174 4.677980 18 C 6.679936 4.355449 4.268882 3.669822 4.344517 19 C 10.412469 8.933046 8.937491 8.922827 9.255355 20 C 7.406616 5.333729 5.287486 4.936681 5.475780 21 C 8.395546 6.366438 6.524351 6.143399 6.765571 22 C 9.282162 7.446347 7.594289 7.342906 7.879927 23 C 9.283234 7.636372 7.628868 7.537181 7.918792 24 C 8.400605 6.804290 6.608387 6.600207 6.859776 25 C 7.416435 5.607177 5.351375 5.237281 5.549100 26 C 3.205054 2.506498 1.523988 2.531164 3.006685 27 C 3.591350 3.568493 2.536906 3.623829 3.675716 28 C 4.220115 4.698521 3.806954 4.769013 4.684304 29 C 4.521514 5.054150 4.348047 5.121370 5.137976 30 C 4.215622 4.367802 3.843124 4.414512 4.680415 31 C 3.560052 3.090525 2.553852 3.112222 3.643889 32 H 3.132314 4.460524 5.181539 6.618163 7.567669 33 H 1.081516 2.857155 3.536853 4.810824 5.839709 34 H 4.345003 2.644035 1.931057 2.511129 3.073732 35 H 4.878024 2.762764 2.165341 1.093001 2.159957 36 H 8.138796 5.719202 5.868819 4.950114 5.679115 37 H 8.630978 6.513414 6.807115 6.304099 7.042813 38 H 10.121014 8.305967 8.554339 8.274358 8.861068 39 H 8.655469 7.268947 6.957713 7.080557 7.202498 40 H 6.863160 5.126843 4.639535 4.612947 4.771860 41 H 3.903439 3.820202 2.739498 3.875166 3.819336 42 H 5.345154 6.099148 5.430978 6.173194 6.107131 43 H 4.869465 5.044341 4.688179 5.085112 5.397617 44 H 2.736869 1.091228 2.188881 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188675 46 H 6.000145 4.197923 2.769660 2.164779 1.091978 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024383 2.501949 3.721252 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455089 2.421107 25 C 4.155659 3.758776 2.487209 3.722256 1.400410 26 C 3.861039 6.236395 5.759127 10.320615 6.778024 27 C 4.886955 7.253006 6.586175 10.598146 7.418834 28 C 6.137007 8.538140 7.936203 11.945586 8.800211 29 C 6.574820 8.974266 8.560963 12.969370 9.574445 30 C 5.854362 8.178967 7.946966 12.751162 9.092725 31 C 4.506400 6.813586 6.585578 11.491146 7.752206 32 H 6.800957 8.037782 7.141599 9.013429 7.249272 33 H 5.688443 7.594415 7.199033 11.309735 8.077211 34 H 2.491257 4.247036 3.231131 7.128128 3.831415 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818060 2.735075 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649496 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776133 4.027183 2.685651 4.597742 2.150615 41 H 4.925266 7.181243 6.338301 9.865989 6.985620 42 H 7.639986 10.041017 9.639101 13.994554 10.647900 43 H 6.488033 8.719356 8.630777 13.625229 9.850588 44 H 3.343488 5.070209 4.941651 9.816845 6.063087 45 H 2.571171 3.922965 3.505246 8.052852 4.428928 46 H 2.756830 4.791380 4.174444 8.554484 5.069060 47 H 2.695191 4.494812 4.396062 9.427229 5.581492 48 H 3.437663 5.711780 5.399366 10.229804 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038533 9.087093 9.049378 7.956437 6.741373 27 C 8.739933 9.658217 9.424167 8.217723 7.125169 28 C 10.121830 11.044136 10.792503 9.567761 8.495628 29 C 10.855140 11.876511 11.753654 10.587258 9.435012 30 C 10.305339 11.424050 11.462458 10.392215 9.154393 31 C 8.942282 10.082105 10.176099 9.154757 7.887681 32 H 8.048603 8.503688 8.213377 7.426313 6.909885 33 H 9.089010 10.063266 10.127739 9.233063 8.166782 34 H 5.156327 6.042661 5.873925 4.757777 3.575247 35 H 6.798048 8.069637 8.394679 7.545857 6.169775 36 H 2.924926 4.245393 5.261081 5.279697 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327997 9.131625 8.763886 7.502356 6.511040 42 H 11.934467 12.946256 12.797316 11.611566 10.479522 43 H 11.012978 12.183738 12.307887 11.286813 10.016986 44 H 7.009432 8.170183 8.489781 7.733003 6.498220 45 H 5.364041 6.455490 6.741320 6.028972 4.846434 46 H 6.425887 7.411569 7.280902 6.125737 4.894307 47 H 6.780944 7.934570 8.076218 7.110896 5.798631 48 H 7.825967 8.926844 8.916359 7.805754 6.523882 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465445 6.248021 7.018896 7.073667 33 H 3.043398 3.535428 3.903464 3.882112 3.429773 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021415 4.065668 36 H 7.287432 8.326977 9.605649 10.008366 9.166581 37 H 8.326512 9.166672 10.530570 11.147746 10.474237 38 H 10.060925 10.677048 12.063175 12.864128 12.365051 39 H 8.193330 8.272444 9.574432 10.688390 10.633595 40 H 5.932068 6.200078 7.551040 8.542405 8.354876 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968059 4.034073 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347721 3.694726 4.801087 5.517409 5.290673 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667943 3.178246 3.939113 4.281689 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961681 4.921669 0.000000 35 H 2.796333 7.125311 4.721914 3.516438 0.000000 36 H 7.805325 8.858804 8.519181 5.287646 5.201735 37 H 9.092678 8.513481 9.254300 5.685269 6.805140 38 H 11.009532 9.271923 10.903615 7.066630 8.938741 39 H 9.468727 7.461944 9.518720 5.038191 8.088740 40 H 7.144407 6.516438 7.579723 2.784618 5.628426 41 H 3.371822 5.125750 4.123376 3.185477 4.516188 42 H 3.388289 7.777632 4.644116 6.937029 6.028220 43 H 2.134511 7.867178 3.943997 6.556891 4.533767 44 H 2.798984 5.164916 2.695692 3.630447 2.580869 45 H 4.098877 4.603510 3.799222 2.525215 3.094384 46 H 4.288909 7.318329 6.175766 2.625868 3.062902 47 H 4.442382 8.544994 6.759647 3.896191 2.514972 48 H 3.112257 7.776643 5.646734 3.726835 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305026 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294091 4.960020 4.302056 0.000000 40 H 4.753308 4.298054 4.959663 2.479336 0.000000 41 H 8.258016 8.867436 10.173447 7.452340 5.538417 42 H 11.070574 12.230835 13.938201 11.673726 9.567599 43 H 9.655049 11.096135 13.091495 11.582477 9.261809 44 H 5.956355 7.008673 8.972715 8.261521 6.070608 45 H 4.828819 5.473569 7.276886 6.600915 4.538080 46 H 5.804530 6.861496 8.438845 6.353886 4.009565 47 H 5.388523 6.969307 8.867970 7.527647 5.133009 48 H 6.710700 8.105677 9.918595 8.071345 5.681006 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505840 0.000000 45 H 4.552381 7.168954 6.066298 1.778141 0.000000 46 H 3.523209 6.480507 6.127464 4.755514 4.377110 47 H 4.896290 6.911279 6.020665 4.916136 4.848292 48 H 3.518204 5.184329 4.622907 4.442628 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991753127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000017 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000103 -0.000003032 -0.000001245 2 9 -0.000001032 -0.000001283 -0.000000321 3 9 0.000001040 0.000002990 0.000000982 4 8 0.000000436 0.000000993 0.000000143 5 7 -0.000002011 0.000000597 0.000000905 6 7 -0.000002204 0.000001518 0.000001255 7 7 -0.000002883 0.000002123 0.000001608 8 7 0.000000594 -0.000000877 -0.000000484 9 7 0.000001293 0.000001237 0.000000143 10 6 -0.000002702 0.000002335 0.000001793 11 6 -0.000002592 0.000001384 0.000001397 12 6 -0.000001442 -0.000000100 0.000000345 13 6 -0.000000022 -0.000000228 0.000000080 14 6 0.000000493 -0.000001147 -0.000000669 15 6 0.000001827 -0.000000895 -0.000001001 16 6 0.000000651 -0.000001538 -0.000000696 17 6 0.000000243 -0.000002779 -0.000001216 18 6 0.000000482 -0.000001547 -0.000000829 19 6 0.000001272 0.000000619 0.000000160 20 6 0.000000582 -0.000000957 -0.000000672 21 6 0.000000158 -0.000001565 -0.000000661 22 6 0.000000014 -0.000000882 -0.000000422 23 6 0.000000976 0.000000178 -0.000000315 24 6 0.000001462 0.000000813 -0.000000320 25 6 0.000001202 0.000000230 -0.000000287 26 6 0.000000062 0.000000419 0.000000191 27 6 0.000000483 0.000001531 0.000000534 28 6 0.000000653 0.000001941 0.000000521 29 6 0.000000077 0.000001241 0.000000568 30 6 -0.000000448 0.000000159 0.000000194 31 6 -0.000000458 -0.000000226 -0.000000098 32 1 -0.000002865 0.000002978 0.000002087 33 1 -0.000002636 0.000000845 0.000001136 34 1 0.000000474 0.000000568 0.000000139 35 1 0.000000161 -0.000001774 -0.000000750 36 1 -0.000000053 -0.000003407 -0.000001453 37 1 -0.000000324 -0.000002464 -0.000000889 38 1 -0.000000028 -0.000001432 -0.000000553 39 1 0.000001922 0.000001627 0.000000125 40 1 0.000001618 0.000000602 -0.000000168 41 1 0.000000902 0.000002072 0.000000629 42 1 0.000000167 0.000001590 0.000000612 43 1 -0.000000785 -0.000000428 0.000000050 44 1 -0.000001875 -0.000000972 0.000000246 45 1 -0.000001512 -0.000000612 0.000000160 46 1 0.000002355 -0.000000190 -0.000000735 47 1 0.000002380 -0.000001651 -0.000001381 48 1 0.000001995 -0.000000607 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000562 RMS 0.000000118 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 4.14D-11 DEPred=-8.36D-12 R=-4.95D+00 Trust test=-4.95D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.70410001D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15222 0.84778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.353368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963114 7.946527 6.664027 2 9 0 -2.012786 10.802623 2.890059 3 9 0 2.348995 9.531859 -0.058551 4 8 0 1.107087 8.410648 4.440562 5 7 0 1.134647 11.169490 5.058018 6 7 0 2.181896 10.899884 5.862984 7 7 0 2.704160 12.552653 4.414231 8 7 0 -0.482826 7.355912 6.490465 9 7 0 3.712392 4.226317 12.040520 10 6 0 3.095856 11.753459 5.441924 11 6 0 1.464720 12.150899 4.199214 12 6 0 -0.086669 10.392505 5.137515 13 6 0 -0.045094 9.172605 4.181973 14 6 0 -1.330091 8.307373 4.365557 15 6 0 -1.303018 7.078770 3.446447 16 6 0 -1.462948 7.860290 5.798198 17 6 0 -2.194774 7.255462 8.035239 18 6 0 -0.875928 7.013143 7.769423 19 6 0 2.938009 4.699484 11.321369 20 6 0 0.107563 6.424893 8.696867 21 6 0 -0.142886 6.373018 10.074339 22 6 0 0.779668 5.805109 10.938675 23 6 0 1.975806 5.286766 10.428237 24 6 0 2.242414 5.340799 9.055905 25 6 0 1.310251 5.907793 8.199577 26 6 0 0.060308 9.664762 2.743497 27 6 0 1.174496 9.354241 1.964880 28 6 0 1.264610 9.844105 0.671039 29 6 0 0.284940 10.642501 0.103247 30 6 0 -0.831515 10.958369 0.871053 31 6 0 -0.921439 10.467661 2.162811 32 1 0 4.075728 11.805760 5.894770 33 1 0 0.778458 12.534915 3.456750 34 1 0 0.975855 7.977036 5.303248 35 1 0 -2.195564 8.927409 4.118243 36 1 0 -2.751326 7.050717 8.937704 37 1 0 -1.056932 6.793899 10.479189 38 1 0 0.584560 5.768069 12.004346 39 1 0 3.171455 4.937914 8.668704 40 1 0 1.505901 5.947195 7.134304 41 1 0 1.965228 8.737807 2.372441 42 1 0 0.398076 11.004584 -0.911452 43 1 0 -1.631137 11.579041 0.484330 44 1 0 -0.934609 11.038096 4.903021 45 1 0 -0.171763 10.052258 6.171081 46 1 0 -0.414817 6.478779 3.655077 47 1 0 -2.190641 6.464201 3.610631 48 1 0 -1.282563 7.385411 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827343 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661087 4.226016 4.800152 0.000000 5 N 5.455126 3.839398 5.507790 2.827229 0.000000 6 N 5.986244 5.142285 6.079802 3.061829 1.348105 7 N 7.641726 5.256927 5.408984 4.439318 2.188829 8 N 2.555538 5.213782 7.459461 2.800428 4.383093 9 N 9.343929 12.639477 13.281383 9.058454 10.178789 10 C 7.259297 5.789156 5.979007 4.016506 2.082005 11 C 6.584661 3.952820 5.076403 3.765054 1.345234 12 C 4.072713 2.988174 5.802781 2.416310 1.449703 13 C 4.022275 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840072 15 C 3.723136 3.831504 5.624931 2.927588 5.027263 16 C 1.734242 4.173358 7.185162 2.958234 4.271554 17 C 1.717015 6.252067 9.557052 5.015819 5.938729 18 C 2.539577 6.281783 8.832962 4.119063 5.354377 19 C 8.188856 11.525869 12.377453 8.029353 9.183826 20 C 3.984578 7.574920 9.556913 4.801916 6.066904 21 C 4.696791 8.644756 10.902440 6.119952 7.057033 22 C 6.071796 9.876901 11.717100 7.008674 7.967730 23 C 6.755482 10.156656 11.319576 6.809226 8.009572 24 C 6.293522 9.271241 10.032430 5.658121 7.154292 25 C 4.977549 7.949397 9.077969 4.520592 6.130717 26 C 5.240607 2.369373 3.620390 2.355542 2.962334 27 C 6.417433 3.621123 2.346331 2.650267 3.586673 28 C 7.575643 4.072363 1.343759 4.035953 4.584662 29 C 7.801407 3.615453 2.349474 4.946655 5.054648 30 C 6.868294 2.344365 3.607594 4.794837 4.630448 31 C 5.548468 1.353561 4.062746 3.678909 3.619707 32 H 8.064163 6.863277 6.602594 4.738601 3.123292 33 H 6.733446 3.333620 4.882854 4.252701 2.134318 34 H 4.167508 4.768584 5.749076 0.974407 3.205794 35 H 2.834127 2.249060 6.201933 3.358337 4.123155 36 H 2.452945 7.155155 10.634939 6.079560 6.864185 37 H 4.417866 8.635880 11.407924 6.615276 7.303281 38 H 6.771312 10.731410 12.759028 8.029139 8.816429 39 H 7.120633 9.729538 9.896755 5.847964 7.484530 40 H 4.918392 7.346425 8.080704 3.672043 5.632154 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833866 4.506055 2.588907 5.989595 6.017001 43 H 7.290952 2.556563 4.508561 5.760934 5.360589 44 H 4.095579 2.295633 6.137426 3.359446 2.079209 45 H 3.531110 3.836342 6.740426 2.706480 2.047883 46 H 4.207360 4.672728 5.545357 2.581723 5.135353 47 H 3.480981 4.401450 6.594067 3.918220 5.940726 48 H 4.619064 3.528798 4.881745 3.306429 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478193 6.440011 0.000000 9 N 9.221760 11.335990 7.628717 0.000000 10 C 1.319548 1.359518 5.765833 10.028930 0.000000 11 C 2.201706 1.320549 5.659918 11.372647 2.088753 12 C 2.435184 3.602513 3.347882 10.005309 3.474669 13 C 3.281582 4.363148 2.970037 10.017047 4.256038 14 C 4.614916 5.856616 2.477574 10.049214 5.711662 15 C 5.708344 6.852553 3.164739 10.351276 6.721960 16 C 4.746390 6.426385 1.301641 8.885746 6.005530 17 C 6.095551 8.072885 2.308068 7.753231 7.412694 18 C 5.300146 7.400035 1.381214 6.860127 6.607792 19 C 8.295217 10.461142 6.488170 1.157900 9.184299 20 C 5.688523 7.914084 2.466488 5.385958 6.922295 21 C 6.605500 8.850445 3.731728 4.830875 7.803708 22 C 7.327047 9.581304 4.877033 3.508206 8.423887 23 C 7.238170 9.460014 5.082547 2.596100 8.242326 24 C 6.411071 8.588899 4.250776 3.508679 7.410225 25 C 5.580359 7.773415 2.869362 4.832234 6.705583 26 C 3.969618 4.256903 4.434586 11.373172 4.567135 27 C 4.312666 4.309180 5.217371 11.586847 4.640874 28 C 5.377023 4.839423 6.565849 12.915738 5.455313 29 C 6.069535 5.299612 7.224104 13.979031 6.134896 30 C 5.831248 5.253270 6.684092 13.810308 6.078592 31 C 4.848586 4.749847 5.348267 12.569642 5.342707 32 H 2.099577 2.151986 6.398157 9.764743 1.080719 33 H 3.230004 2.150677 6.133216 12.301295 3.149908 34 H 3.211056 4.971283 1.980664 8.182136 4.333014 35 H 5.108515 6.102237 3.321221 10.943796 6.143111 36 H 6.971848 8.971924 3.350852 7.706124 8.278031 37 H 6.975562 9.170211 4.068830 5.637081 8.198593 38 H 8.161086 10.398707 5.836389 3.487354 9.230215 39 H 6.663061 8.735168 4.893385 3.488283 7.541186 40 H 5.157747 7.243389 2.520723 5.648095 6.253384 41 H 4.111619 4.389530 4.986053 10.811006 4.449068 42 H 7.006137 6.006450 8.299227 14.989435 6.942926 43 H 6.628001 5.931850 7.431494 14.702428 6.852199 44 H 3.263929 3.971579 4.035166 10.905908 4.128779 45 H 2.520536 4.196359 2.732956 9.136660 3.755408 46 H 5.582467 6.869954 2.968740 9.613693 6.583305 47 H 6.623252 7.853286 3.464856 10.531711 7.699152 48 H 6.029777 6.830698 4.169710 11.309392 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483361 17 C 7.216113 4.762557 4.810844 3.914174 4.677976 18 C 6.679937 4.355452 4.268883 3.669822 4.344518 19 C 10.412456 8.933040 8.937488 8.922828 9.255362 20 C 7.406612 5.333729 5.287485 4.936682 5.475784 21 C 8.395558 6.366449 6.524357 6.143401 6.765571 22 C 9.282170 7.446355 7.594293 7.342908 7.879929 23 C 9.283224 7.636368 7.628866 7.537182 7.918798 24 C 8.400578 6.804274 6.608377 6.600206 6.859786 25 C 7.416409 5.607161 5.351364 5.237280 5.549109 26 C 3.205053 2.506499 1.523988 2.531164 3.006684 27 C 3.591347 3.568493 2.536906 3.623829 3.675715 28 C 4.220114 4.698522 3.806954 4.769013 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137973 30 C 4.215624 4.367803 3.843124 4.414513 4.680413 31 C 3.560054 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181540 6.618163 7.567670 33 H 1.081516 2.857155 3.536851 4.810823 5.839706 34 H 4.344998 2.644034 1.931057 2.511130 3.073737 35 H 4.878024 2.762763 2.165341 1.093001 2.159957 36 H 8.138807 5.719212 5.868823 4.950113 5.679110 37 H 8.631006 6.513437 6.807128 6.304103 7.042811 38 H 10.121031 8.305981 8.554347 8.274361 8.861068 39 H 8.655428 7.268923 6.957698 7.080555 7.202510 40 H 6.863118 5.126814 4.639517 4.612944 4.771874 41 H 3.903435 3.820201 2.739498 3.875166 3.819336 42 H 5.345155 6.099149 5.430978 6.173195 6.107128 43 H 4.869468 5.044342 4.688180 5.085112 5.397614 44 H 2.736870 1.091228 2.188882 2.811071 4.234808 45 H 3.312194 1.091452 2.178620 2.765187 4.188675 46 H 6.000141 4.197923 2.769659 2.164779 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765080 2.455089 2.421107 25 C 4.155658 3.758778 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759128 10.320612 6.778023 27 C 4.886954 7.253007 6.586174 10.598142 7.418832 28 C 6.137007 8.538141 7.936202 11.945582 8.800210 29 C 6.574821 8.974269 8.560963 12.969367 9.574444 30 C 5.854363 8.178971 7.946968 12.751160 9.092725 31 C 4.506402 6.813591 6.585580 11.491144 7.752207 32 H 6.800955 8.037787 7.141596 9.013409 7.249263 33 H 5.688444 7.594425 7.199035 11.309724 8.077208 34 H 2.491257 4.247037 3.231131 7.128126 3.831413 35 H 2.120782 4.258904 4.328621 9.803772 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818062 2.735072 2.724641 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776132 4.027187 2.685652 4.597742 2.150615 41 H 4.925265 7.181242 6.338300 9.865985 6.985617 42 H 7.639987 10.041019 9.639101 13.994551 10.647899 43 H 6.488035 8.719361 8.630779 13.625227 9.850588 44 H 3.343491 5.070219 4.941654 9.816840 6.063087 45 H 2.571172 3.922974 3.505248 8.052847 4.428927 46 H 2.756831 4.791378 4.174447 8.554494 5.069066 47 H 2.695190 4.494804 4.396061 9.427235 5.581494 48 H 3.437663 5.711776 5.399368 10.229812 6.521297 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038539 9.087098 9.049376 7.956428 6.741364 27 C 8.739938 9.658221 9.424163 8.217713 7.125158 28 C 10.121836 11.044140 10.792500 9.567751 8.495618 29 C 10.855146 11.876515 11.753652 10.587248 9.435003 30 C 10.305345 11.424055 11.462457 10.392206 9.154384 31 C 8.942289 10.082110 10.176098 9.154749 7.887673 32 H 8.048614 8.503693 8.213359 7.426273 6.909849 33 H 9.089023 10.063274 10.127731 9.233039 8.166759 34 H 5.156332 6.042665 5.873922 4.757768 3.575235 35 H 6.798050 8.069638 8.394678 7.545855 6.169773 36 H 2.924923 4.245391 5.261082 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328001 9.131628 8.763883 7.502345 6.511028 42 H 11.934473 12.946261 12.797313 11.611557 10.479513 43 H 11.012986 12.183744 12.307886 11.286805 10.016978 44 H 7.009444 8.170191 8.489777 7.732989 6.498206 45 H 5.364053 6.455498 6.741316 6.028956 4.846416 46 H 6.425890 7.411574 7.280911 6.125751 4.894320 47 H 6.780939 7.934568 8.076223 7.110909 5.798643 48 H 7.825968 8.926847 8.916366 7.805764 6.523891 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465449 6.248027 7.018902 7.073673 33 H 3.043394 3.535422 3.903458 3.882109 3.429773 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065670 36 H 7.287435 8.326978 9.605650 10.008369 9.166585 37 H 8.326525 9.166683 10.530581 11.147759 10.474250 38 H 10.060933 10.677056 12.063183 12.864136 12.365060 39 H 8.193315 8.272427 9.574416 10.688374 10.633581 40 H 5.932051 6.200059 7.551022 8.542389 8.354861 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347717 3.694721 4.801081 5.517403 5.290667 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667943 3.178248 3.939113 4.281687 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961677 4.921664 0.000000 35 H 2.796334 7.125310 4.721915 3.516438 0.000000 36 H 7.805330 8.858812 8.519194 5.287647 5.201735 37 H 9.092691 8.513510 9.254327 5.685279 6.805144 38 H 11.009541 9.271940 10.903632 7.066637 8.938743 39 H 9.468714 7.461885 9.518683 5.038177 8.088737 40 H 7.144392 6.516382 7.579685 2.784595 5.628422 41 H 3.371822 5.125753 4.123369 3.185477 4.516189 42 H 3.388289 7.777639 4.644114 6.937029 6.028222 43 H 2.134511 7.867183 3.943999 6.556891 4.533769 44 H 2.798986 5.164916 2.695695 3.630446 2.580868 45 H 4.098878 4.603509 3.799223 2.525214 3.094381 46 H 4.288905 7.318329 6.175761 2.625873 3.062902 47 H 4.442382 8.544994 6.759645 3.896193 2.514973 48 H 3.112253 7.776648 5.646731 3.726841 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464331 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753313 4.298055 4.959663 2.479336 0.000000 41 H 8.258016 8.867446 10.173454 7.452322 5.538396 42 H 11.070577 12.230847 13.938210 11.673710 9.567583 43 H 9.655055 11.096149 13.091504 11.582463 9.261796 44 H 5.956367 7.008696 8.972729 8.261498 6.070583 45 H 4.828830 5.473594 7.276900 6.600890 4.538050 46 H 5.804527 6.861496 8.438848 6.353902 4.009584 47 H 5.388513 6.969296 8.867964 7.527665 5.133029 48 H 6.710695 8.105676 9.918596 8.071358 5.681019 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066298 1.778141 0.000000 46 H 3.523205 6.480501 6.127458 4.755514 4.377111 47 H 4.896289 6.911279 6.020665 4.916137 4.848291 48 H 3.518208 5.184327 4.622902 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991696674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3124 1516. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000064 -0.000003024 -0.000001292 2 9 -0.000000973 -0.000001319 -0.000000304 3 9 0.000001112 0.000002991 0.000000927 4 8 0.000000453 0.000000901 0.000000184 5 7 -0.000002041 0.000000774 0.000000858 6 7 -0.000002107 0.000001432 0.000001277 7 7 -0.000002975 0.000002218 0.000001752 8 7 0.000000614 -0.000000920 -0.000000517 9 7 0.000001278 0.000001227 0.000000143 10 6 -0.000002698 0.000002293 0.000001725 11 6 -0.000002563 0.000001266 0.000001327 12 6 -0.000001497 -0.000000303 0.000000307 13 6 -0.000000086 -0.000000022 0.000000020 14 6 0.000000560 -0.000001180 -0.000000631 15 6 0.000001887 -0.000000852 -0.000000945 16 6 0.000000442 -0.000001513 -0.000000805 17 6 0.000000203 -0.000002744 -0.000001229 18 6 0.000000429 -0.000001584 -0.000000688 19 6 0.000001154 0.000000717 0.000000023 20 6 0.000000618 -0.000000962 -0.000000631 21 6 0.000000186 -0.000001519 -0.000000708 22 6 0.000000315 -0.000000947 -0.000000495 23 6 0.000000941 0.000000179 -0.000000241 24 6 0.000001400 0.000000730 -0.000000111 25 6 0.000001182 0.000000172 -0.000000266 26 6 0.000000027 0.000000408 0.000000176 27 6 0.000000530 0.000001539 0.000000492 28 6 0.000000537 0.000001934 0.000000682 29 6 0.000000133 0.000001247 0.000000481 30 6 -0.000000430 0.000000146 0.000000188 31 6 -0.000000504 -0.000000238 0.000000043 32 1 -0.000002874 0.000002996 0.000002089 33 1 -0.000002621 0.000000846 0.000001140 34 1 0.000000484 0.000000574 0.000000117 35 1 0.000000145 -0.000001756 -0.000000776 36 1 -0.000000007 -0.000003400 -0.000001446 37 1 -0.000000318 -0.000002380 -0.000000895 38 1 0.000000002 -0.000001369 -0.000000577 39 1 0.000001859 0.000001583 0.000000122 40 1 0.000001568 0.000000564 -0.000000213 41 1 0.000000895 0.000002097 0.000000613 42 1 0.000000159 0.000001592 0.000000619 43 1 -0.000000797 -0.000000429 0.000000045 44 1 -0.000001885 -0.000000927 0.000000181 45 1 -0.000001499 -0.000000585 0.000000194 46 1 0.000002339 -0.000000187 -0.000000749 47 1 0.000002355 -0.000001659 -0.000001379 48 1 0.000002003 -0.000000607 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000020 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -4.55D-13 DEPred=-4.35D-11 R= 1.04D-02 Trust test= 1.04D-02 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.05185142D-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= 1.98114451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.496256D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.946512 6.664022 2 9 0 -2.012784 10.802630 2.890062 3 9 0 2.348990 9.531854 -0.058553 4 8 0 1.107084 8.410642 4.440559 5 7 0 1.134654 11.169484 5.058018 6 7 0 2.181902 10.899874 5.862983 7 7 0 2.704171 12.552642 4.414231 8 7 0 -0.482827 7.355916 6.490466 9 7 0 3.712398 4.226337 12.040525 10 6 0 3.095865 11.753446 5.441923 11 6 0 1.464729 12.150893 4.199216 12 6 0 -0.086664 10.392503 5.137516 13 6 0 -0.045095 9.172604 4.181972 14 6 0 -1.330095 8.307376 4.365558 15 6 0 -1.303029 7.078774 3.446444 16 6 0 -1.462950 7.860289 5.798198 17 6 0 -2.194779 7.255447 8.035234 18 6 0 -0.875931 7.013139 7.769421 19 6 0 2.938014 4.699500 11.321373 20 6 0 0.107562 6.424893 8.696866 21 6 0 -0.142894 6.373006 10.074337 22 6 0 0.779662 5.805102 10.938675 23 6 0 1.975809 5.286777 10.428239 24 6 0 2.242424 5.340822 9.055909 25 6 0 1.310259 5.907812 8.199580 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174492 9.354238 1.964878 28 6 0 1.264607 9.844103 0.671037 29 6 0 0.284939 10.642503 0.103248 30 6 0 -0.831515 10.958375 0.871055 31 6 0 -0.921438 10.467665 2.162813 32 1 0 4.075738 11.805743 5.894767 33 1 0 0.778467 12.534911 3.456752 34 1 0 0.975852 7.977034 5.303246 35 1 0 -2.195565 8.927415 4.118248 36 1 0 -2.751333 7.050696 8.937697 37 1 0 -1.056947 6.793873 10.479185 38 1 0 0.584548 5.768052 12.004344 39 1 0 3.171472 4.937951 8.668711 40 1 0 1.505915 5.947223 7.134309 41 1 0 1.965223 8.737801 2.372438 42 1 0 0.398075 11.004587 -0.911451 43 1 0 -1.631134 11.579049 0.484333 44 1 0 -0.934604 11.038096 4.903025 45 1 0 -0.171758 10.052254 6.171082 46 1 0 -0.414827 6.478781 3.655069 47 1 0 -2.190652 6.464207 3.610631 48 1 0 -1.282577 7.385418 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827352 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661090 4.226017 4.800152 0.000000 5 N 5.455139 3.839398 5.507790 2.827229 0.000000 6 N 5.986256 5.142286 6.079802 3.061830 1.348105 7 N 7.641739 5.256928 5.408984 4.439317 2.188829 8 N 2.555538 5.213781 7.459461 2.800426 4.383087 9 N 9.343929 12.639474 13.281381 9.058452 10.178774 10 C 7.259309 5.789157 5.979008 4.016506 2.082005 11 C 6.584674 3.952821 5.076404 3.765054 1.345234 12 C 4.072725 2.988175 5.802781 2.416310 1.449703 13 C 4.022280 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723128 3.831503 5.624931 2.927589 5.027263 16 C 1.734242 4.173360 7.185162 2.958234 4.271555 17 C 1.717015 6.252073 9.557053 5.015821 5.938739 18 C 2.539577 6.281785 8.832963 4.119064 5.354378 19 C 8.188857 11.525866 12.377452 8.029352 9.183812 20 C 3.984578 7.574920 9.556913 4.801916 6.066900 21 C 4.696790 8.644759 10.902444 6.119957 7.057038 22 C 6.071796 9.876902 11.717103 7.008677 7.967731 23 C 6.755482 10.156654 11.319575 6.809225 8.009560 24 C 6.293523 9.271236 10.032424 5.658114 7.154270 25 C 4.977550 7.949392 9.077963 4.520585 6.130697 26 C 5.240611 2.369373 3.620390 2.355542 2.962334 27 C 6.417436 3.621123 2.346331 2.650266 3.586673 28 C 7.575645 4.072363 1.343759 4.035953 4.584662 29 C 7.801411 3.615453 2.349474 4.946654 5.054649 30 C 6.868299 2.344364 3.607595 4.794837 4.630448 31 C 5.548474 1.353561 4.062746 3.678909 3.619707 32 H 8.064176 6.863278 6.602594 4.738601 3.123292 33 H 6.733459 3.333620 4.882854 4.252700 2.134318 34 H 4.167510 4.768585 5.749076 0.974407 3.205791 35 H 2.834128 2.249061 6.201935 3.358337 4.123154 36 H 2.452944 7.155162 10.634940 6.079563 6.864198 37 H 4.417866 8.635887 11.407931 6.615284 7.303296 38 H 6.771312 10.731413 12.759034 8.029145 8.816434 39 H 7.120634 9.729530 9.896746 5.847954 7.484500 40 H 4.918393 7.346417 8.080694 3.672028 5.632124 41 H 6.582735 4.511761 2.586023 2.262865 3.716890 42 H 8.833870 4.506055 2.588907 5.989595 6.017001 43 H 7.290958 2.556563 4.508561 5.760934 5.360590 44 H 4.095593 2.295634 6.137427 3.359446 2.079210 45 H 3.531125 3.836343 6.740425 2.706480 2.047883 46 H 4.207354 4.672726 5.545352 2.581723 5.135353 47 H 3.480967 4.401451 6.594067 3.918221 5.940726 48 H 4.619056 3.528795 4.881747 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478187 6.440006 0.000000 9 N 9.221742 11.335971 7.628717 0.000000 10 C 1.319548 1.359518 5.765827 10.028910 0.000000 11 C 2.201706 1.320549 5.659913 11.372630 2.088753 12 C 2.435184 3.602513 3.347877 10.005298 3.474669 13 C 3.281582 4.363148 2.970035 10.017043 4.256038 14 C 4.614916 5.856615 2.477574 10.049215 5.711662 15 C 5.708345 6.852553 3.164745 10.351286 6.721961 16 C 4.746391 6.426386 1.301641 8.885746 6.005531 17 C 6.095561 8.072895 2.308068 7.753232 7.412703 18 C 5.300147 7.400035 1.381214 6.860127 6.607793 19 C 8.295201 10.461125 6.488171 1.157900 9.184280 20 C 5.688518 7.914079 2.466488 5.385958 6.922289 21 C 6.605506 8.850451 3.731728 4.830875 7.803715 22 C 7.327047 9.581305 4.877034 3.508207 8.423887 23 C 7.238156 9.460000 5.082547 2.596100 8.242311 24 C 6.411045 8.588872 4.250776 3.508679 7.410196 25 C 5.580334 7.773392 2.869361 4.832234 6.705558 26 C 3.969618 4.256903 4.434585 11.373169 4.567135 27 C 4.312666 4.309180 5.217370 11.586845 4.640874 28 C 5.377024 4.839423 6.565848 12.915735 5.455313 29 C 6.069536 5.299611 7.224104 13.979028 6.134896 30 C 5.831248 5.253270 6.684092 13.810305 6.078592 31 C 4.848587 4.749847 5.348266 12.569638 5.342708 32 H 2.099577 2.151986 6.398151 9.764719 1.080719 33 H 3.230004 2.150677 6.133211 12.301280 3.149908 34 H 3.211053 4.971280 1.980663 8.182134 4.333010 35 H 5.108514 6.102236 3.321220 10.943795 6.143110 36 H 6.971861 8.971938 3.350852 7.706125 8.278045 37 H 6.975580 9.170229 4.068831 5.637081 8.198612 38 H 8.161093 10.398715 5.836390 3.487354 9.230223 39 H 6.663024 8.735130 4.893384 3.488283 7.541144 40 H 5.157710 7.243355 2.520723 5.648094 6.253346 41 H 4.111620 4.389530 4.986052 10.811005 4.449068 42 H 7.006138 6.006449 8.299227 14.989432 6.942926 43 H 6.628002 5.931850 7.431494 14.702424 6.852199 44 H 3.263929 3.971580 4.035161 10.905897 4.128779 45 H 2.520535 4.196359 2.732949 9.136648 3.755408 46 H 5.582468 6.869953 2.968748 9.613707 6.583304 47 H 6.623252 7.853286 3.464861 10.531722 7.699153 48 H 6.029780 6.830699 4.169715 11.309403 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483362 17 C 7.216122 4.762566 4.810848 3.914174 4.677972 18 C 6.679938 4.355452 4.268883 3.669823 4.344520 19 C 10.412442 8.933031 8.937485 8.922829 9.255371 20 C 7.406608 5.333725 5.287484 4.936682 5.475789 21 C 8.395563 6.366453 6.524360 6.143403 6.765574 22 C 9.282170 7.446355 7.594295 7.342909 7.879934 23 C 9.283212 7.636359 7.628864 7.537183 7.918807 24 C 8.400556 6.804259 6.608370 6.600207 6.859797 25 C 7.416390 5.607146 5.351357 5.237280 5.549120 26 C 3.205054 2.506499 1.523988 2.531164 3.006684 27 C 3.591348 3.568493 2.536906 3.623829 3.675715 28 C 4.220115 4.698522 3.806954 4.769014 4.684301 29 C 4.521515 5.054151 4.348048 5.121370 5.137972 30 C 4.215624 4.367804 3.843125 4.414513 4.680412 31 C 3.560055 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536851 4.810823 5.839706 34 H 4.344995 2.644031 1.931056 2.511131 3.073741 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138820 5.719222 5.868827 4.950113 5.679105 37 H 8.631022 6.513449 6.807136 6.304105 7.042810 38 H 10.121037 8.305985 8.554351 8.274362 8.861071 39 H 8.655397 7.268901 6.957688 7.080555 7.202524 40 H 6.863088 5.126792 4.639505 4.612944 4.771888 41 H 3.903435 3.820201 2.739498 3.875166 3.819335 42 H 5.345155 6.099150 5.430978 6.173195 6.107127 43 H 4.869469 5.044343 4.688180 5.085113 5.397613 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759129 10.320610 6.778023 27 C 4.886954 7.253008 6.586175 10.598141 7.418832 28 C 6.137008 8.538143 7.936203 11.945580 8.800210 29 C 6.574822 8.974271 8.560965 12.969365 9.574444 30 C 5.854364 8.178975 7.946969 12.751157 9.092725 31 C 4.506403 6.813595 6.585581 11.491141 7.752206 32 H 6.800956 8.037796 7.141597 9.013388 7.249257 33 H 5.688445 7.594434 7.199036 11.309711 8.077204 34 H 2.491257 4.247039 3.231132 7.128124 3.831413 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724640 4.588615 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597741 2.150615 41 H 4.925264 7.181243 6.338300 9.865984 6.985617 42 H 7.639988 10.041022 9.639102 13.994549 10.647899 43 H 6.488037 8.719366 8.630781 13.625224 9.850588 44 H 3.343492 5.070227 4.941654 9.816830 6.063083 45 H 2.571173 3.922985 3.505249 8.052835 4.428923 46 H 2.756832 4.791376 4.174452 8.554508 5.069074 47 H 2.695189 4.494796 4.396061 9.427245 5.581498 48 H 3.437664 5.711772 5.399370 10.229823 6.521302 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087100 9.049374 7.956422 6.741358 27 C 8.739941 9.658223 9.424162 8.217707 7.125152 28 C 10.121839 11.044143 10.792499 9.567745 8.495613 29 C 10.855149 11.876518 11.753650 10.587243 9.434998 30 C 10.305349 11.424057 11.462455 10.392201 9.154380 31 C 8.942292 10.082112 10.176096 9.154743 7.887668 32 H 8.048621 8.503694 8.213342 7.426241 6.909821 33 H 9.089027 10.063275 10.127720 9.233019 8.166741 34 H 5.156336 6.042667 5.873921 4.757761 3.575228 35 H 6.798049 8.069637 8.394678 7.545854 6.169772 36 H 2.924922 4.245390 5.261083 5.279702 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131631 8.763881 7.502339 6.511022 42 H 11.934477 12.946263 12.797311 11.611551 10.479508 43 H 11.012989 12.183746 12.307884 11.286800 10.016974 44 H 7.009446 8.170190 8.489768 7.732974 6.498192 45 H 5.364057 6.455497 6.741306 6.028938 4.846399 46 H 6.425896 7.411583 7.280924 6.125766 4.894335 47 H 6.780939 7.934570 8.076232 7.110922 5.798656 48 H 7.825972 8.926853 8.916375 7.805776 6.523902 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465449 6.248027 7.018901 7.073673 33 H 3.043394 3.535422 3.903458 3.882109 3.429773 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021998 4.969544 5.021419 4.065672 36 H 7.287439 8.326981 9.605652 10.008372 9.166590 37 H 8.326532 9.166691 10.530588 11.147766 10.474257 38 H 10.060937 10.677061 12.063188 12.864141 12.365064 39 H 8.193306 8.272418 9.574406 10.688365 10.633572 40 H 5.932041 6.200049 7.551012 8.542380 8.354853 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347714 3.694717 4.801077 5.517398 5.290663 47 H 4.007778 4.731277 5.657184 5.990697 5.435998 48 H 2.667944 3.178250 3.939114 4.281687 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961673 4.921661 0.000000 35 H 2.796336 7.125310 4.721914 3.516438 0.000000 36 H 7.805334 8.858826 8.519205 5.287650 5.201735 37 H 9.092699 8.513530 9.254341 5.685287 6.805144 38 H 11.009545 9.271949 10.903637 7.066641 8.938743 39 H 9.468705 7.461838 9.518655 5.038167 8.088735 40 H 7.144383 6.516341 7.579659 2.784580 5.628421 41 H 3.371822 5.125753 4.123369 3.185476 4.516189 42 H 3.388289 7.777638 4.644114 6.937029 6.028224 43 H 2.134511 7.867183 3.943999 6.556891 4.533771 44 H 2.798987 5.164916 2.695695 3.630444 2.580867 45 H 4.098879 4.603509 3.799223 2.525210 3.094380 46 H 4.288902 7.318329 6.175758 2.625879 3.062902 47 H 4.442382 8.544994 6.759645 3.896196 2.514974 48 H 3.112251 7.776650 5.646731 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867453 10.173460 7.452312 5.538384 42 H 11.070580 12.230854 13.938214 11.673702 9.567575 43 H 9.655060 11.096156 13.091508 11.582455 9.261788 44 H 5.956378 7.008706 8.972731 8.261478 6.070563 45 H 4.828843 5.473606 7.276904 6.600866 4.538025 46 H 5.804524 6.861498 8.438855 6.353921 4.009603 47 H 5.388502 6.969290 8.867963 7.527683 5.133048 48 H 6.710690 8.105677 9.918601 8.071373 5.681033 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523202 6.480496 6.127455 4.755514 4.377112 47 H 4.896289 6.911280 6.020666 4.916137 4.848291 48 H 3.518211 5.184327 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991403928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1395 614. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000003003 -0.000001294 2 9 -0.000000978 -0.000001347 -0.000000241 3 9 0.000001126 0.000002995 0.000000923 4 8 0.000000475 0.000000844 0.000000270 5 7 -0.000002060 0.000000848 0.000000971 6 7 -0.000002097 0.000001428 0.000001159 7 7 -0.000002941 0.000002293 0.000001841 8 7 0.000000526 -0.000000910 -0.000000555 9 7 0.000001247 0.000001222 0.000000124 10 6 -0.000002693 0.000002238 0.000001763 11 6 -0.000002621 0.000001108 0.000001227 12 6 -0.000001427 -0.000000337 0.000000284 13 6 -0.000000126 0.000000102 0.000000010 14 6 0.000000569 -0.000001129 -0.000000661 15 6 0.000001930 -0.000000846 -0.000000888 16 6 0.000000551 -0.000001687 -0.000000696 17 6 0.000000103 -0.000002709 -0.000001136 18 6 0.000000507 -0.000001522 -0.000000996 19 6 0.000001088 0.000000788 -0.000000061 20 6 0.000000631 -0.000000978 -0.000000558 21 6 0.000000177 -0.000001511 -0.000000654 22 6 0.000000475 -0.000001003 -0.000000537 23 6 0.000000947 0.000000158 -0.000000176 24 6 0.000001361 0.000000704 0.000000008 25 6 0.000001236 0.000000137 -0.000000308 26 6 -0.000000047 0.000000431 0.000000206 27 6 0.000000571 0.000001530 0.000000476 28 6 0.000000498 0.000001951 0.000000677 29 6 0.000000117 0.000001249 0.000000475 30 6 -0.000000391 0.000000117 0.000000186 31 6 -0.000000467 -0.000000233 0.000000038 32 1 -0.000002870 0.000003016 0.000002097 33 1 -0.000002636 0.000000871 0.000001098 34 1 0.000000518 0.000000562 0.000000083 35 1 0.000000108 -0.000001754 -0.000000805 36 1 0.000000006 -0.000003398 -0.000001419 37 1 -0.000000327 -0.000002350 -0.000000910 38 1 0.000000004 -0.000001364 -0.000000594 39 1 0.000001836 0.000001584 0.000000126 40 1 0.000001535 0.000000573 -0.000000210 41 1 0.000000906 0.000002101 0.000000619 42 1 0.000000160 0.000001585 0.000000632 43 1 -0.000000798 -0.000000438 0.000000054 44 1 -0.000001902 -0.000000894 0.000000129 45 1 -0.000001515 -0.000000585 0.000000189 46 1 0.000002317 -0.000000182 -0.000000757 47 1 0.000002341 -0.000001658 -0.000001376 48 1 0.000002014 -0.000000598 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 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 0.000000116 RMS 0.000000025 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 9.55D-12 DEPred=-2.50D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.08131104D-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= 1.98114447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08671 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12099 0.00000 0.00000 0.00000 0.00000 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23395 0.00000 0.00000 0.00000 0.00000 1.23395 D6 -0.88609 0.00000 0.00000 0.00000 0.00000 -0.88609 D7 -2.98415 -0.00000 0.00000 0.00000 0.00000 -2.98415 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D12 -3.07900 -0.00000 0.00000 -0.00000 -0.00000 -3.07900 D13 0.07113 0.00000 0.00000 0.00000 0.00000 0.07113 D14 -1.57312 -0.00000 0.00000 0.00000 0.00000 -1.57312 D15 2.57187 0.00000 0.00000 0.00000 0.00000 2.57187 D16 0.51913 0.00000 0.00000 0.00000 0.00000 0.51913 D17 1.49140 -0.00000 0.00000 0.00000 0.00000 1.49140 D18 -0.64679 -0.00000 0.00000 0.00000 0.00000 -0.64679 D19 -2.69953 -0.00000 0.00000 0.00000 0.00000 -2.69953 D20 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13164 D22 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 -0.00000 0.00000 0.00000 0.00000 -0.00667 D27 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D28 0.01256 -0.00000 0.00000 -0.00000 -0.00000 0.01256 D29 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0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.616021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.946521 6.664025 2 9 0 -2.012785 10.802625 2.890061 3 9 0 2.348993 9.531859 -0.058552 4 8 0 1.107086 8.410645 4.440560 5 7 0 1.134649 11.169488 5.058018 6 7 0 2.181898 10.899880 5.862983 7 7 0 2.704163 12.552649 4.414231 8 7 0 -0.482826 7.355912 6.490465 9 7 0 3.712394 4.226325 12.040523 10 6 0 3.095859 11.753454 5.441923 11 6 0 1.464723 12.150897 4.199215 12 6 0 -0.086667 10.392504 5.137515 13 6 0 -0.045095 9.172604 4.181972 14 6 0 -1.330092 8.307374 4.365557 15 6 0 -1.303021 7.078771 3.446445 16 6 0 -1.462948 7.860288 5.798197 17 6 0 -2.194775 7.255456 8.035237 18 6 0 -0.875929 7.013141 7.769422 19 6 0 2.938010 4.699491 11.321371 20 6 0 0.107562 6.424892 8.696866 21 6 0 -0.142888 6.373016 10.074339 22 6 0 0.779667 5.805109 10.938676 23 6 0 1.975807 5.286770 10.428238 24 6 0 2.242417 5.340804 9.055907 25 6 0 1.310253 5.907797 8.199578 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174495 9.354240 1.964879 28 6 0 1.264609 9.844106 0.671038 29 6 0 0.284939 10.642503 0.103248 30 6 0 -0.831515 10.958372 0.871054 31 6 0 -0.921439 10.467663 2.162812 32 1 0 4.075731 11.805754 5.894768 33 1 0 0.778460 12.534914 3.456752 34 1 0 0.975854 7.977035 5.303247 35 1 0 -2.195564 8.927411 4.118244 36 1 0 -2.751328 7.050709 8.937701 37 1 0 -1.056935 6.793895 10.479188 38 1 0 0.584558 5.768069 12.004346 39 1 0 3.171459 4.937922 8.668707 40 1 0 1.505904 5.947200 7.134306 41 1 0 1.965227 8.737806 2.372440 42 1 0 0.398076 11.004586 -0.911451 43 1 0 -1.631136 11.579045 0.484332 44 1 0 -0.934608 11.038095 4.903023 45 1 0 -0.171761 10.052256 6.171081 46 1 0 -0.414820 6.478780 3.655073 47 1 0 -2.190645 6.464202 3.610630 48 1 0 -1.282567 7.385413 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827345 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661088 4.226016 4.800152 0.000000 5 N 5.455130 3.839397 5.507789 2.827229 0.000000 6 N 5.986247 5.142285 6.079801 3.061829 1.348105 7 N 7.641729 5.256927 5.408983 4.439318 2.188829 8 N 2.555538 5.213781 7.459462 2.800427 4.383091 9 N 9.343929 12.639476 13.281384 9.058454 10.178784 10 C 7.259301 5.789156 5.979006 4.016506 2.082005 11 C 6.584665 3.952820 5.076403 3.765054 1.345234 12 C 4.072716 2.988174 5.802781 2.416310 1.449703 13 C 4.022277 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440518 3.840071 15 C 3.723133 3.831503 5.624931 2.927588 5.027262 16 C 1.734242 4.173359 7.185162 2.958234 4.271554 17 C 1.717015 6.252069 9.557052 5.015820 5.938732 18 C 2.539577 6.281783 8.832963 4.119064 5.354377 19 C 8.188856 11.525868 12.377454 8.029353 9.183821 20 C 3.984578 7.574920 9.556914 4.801917 6.066903 21 C 4.696791 8.644756 10.902441 6.119953 7.057033 22 C 6.071796 9.876900 11.717101 7.008675 7.967729 23 C 6.755482 10.156655 11.319577 6.809226 8.009568 24 C 6.293522 9.271240 10.032430 5.658120 7.154287 25 C 4.977549 7.949396 9.077969 4.520591 6.130712 26 C 5.240608 2.369373 3.620390 2.355542 2.962334 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575643 4.072362 1.343759 4.035953 4.584661 29 C 7.801408 3.615453 2.349474 4.946654 5.054648 30 C 6.868295 2.344365 3.607594 4.794837 4.630447 31 C 5.548470 1.353561 4.062746 3.678909 3.619706 32 H 8.064167 6.863277 6.602593 4.738601 3.123292 33 H 6.733449 3.333619 4.882855 4.252701 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205793 35 H 2.834127 2.249060 6.201934 3.358337 4.123155 36 H 2.452944 7.155157 10.634940 6.079561 6.864189 37 H 4.417866 8.635880 11.407925 6.615277 7.303283 38 H 6.771312 10.731409 12.759030 8.029141 8.816427 39 H 7.120634 9.729537 9.896755 5.847963 7.484523 40 H 4.918392 7.346424 8.080704 3.672041 5.632148 41 H 6.582734 4.511761 2.586023 2.262866 3.716890 42 H 8.833867 4.506055 2.588907 5.989595 6.017001 43 H 7.290953 2.556563 4.508561 5.760934 5.360589 44 H 4.095583 2.295632 6.137426 3.359446 2.079209 45 H 3.531115 3.836342 6.740425 2.706480 2.047883 46 H 4.207358 4.672727 5.545356 2.581723 5.135353 47 H 3.480977 4.401450 6.594068 3.918220 5.940726 48 H 4.619061 3.528797 4.881746 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478191 6.440010 0.000000 9 N 9.221754 11.335983 7.628717 0.000000 10 C 1.319547 1.359518 5.765831 10.028923 0.000000 11 C 2.201706 1.320549 5.659916 11.372641 2.088753 12 C 2.435184 3.602513 3.347880 10.005305 3.474669 13 C 3.281581 4.363148 2.970037 10.017046 4.256037 14 C 4.614916 5.856616 2.477574 10.049215 5.711662 15 C 5.708344 6.852552 3.164741 10.351280 6.721960 16 C 4.746390 6.426385 1.301641 8.885746 6.005530 17 C 6.095554 8.072888 2.308068 7.753231 7.412697 18 C 5.300147 7.400035 1.381214 6.860127 6.607792 19 C 8.295211 10.461136 6.488170 1.157900 9.184293 20 C 5.688521 7.914083 2.466488 5.385958 6.922293 21 C 6.605500 8.850445 3.731728 4.830875 7.803708 22 C 7.327045 9.581302 4.877033 3.508206 8.423885 23 C 7.238165 9.460010 5.082547 2.596100 8.242321 24 C 6.411064 8.588892 4.250777 3.508679 7.410218 25 C 5.580353 7.773410 2.869362 4.832234 6.705577 26 C 3.969617 4.256903 4.434586 11.373171 4.567134 27 C 4.312665 4.309180 5.217371 11.586847 4.640873 28 C 5.377022 4.839423 6.565849 12.915738 5.455312 29 C 6.069534 5.299611 7.224104 13.979031 6.134895 30 C 5.831247 5.253270 6.684092 13.810307 6.078591 31 C 4.848585 4.749847 5.348266 12.569641 5.342707 32 H 2.099577 2.151986 6.398155 9.764735 1.080719 33 H 3.230004 2.150677 6.133215 12.301290 3.149908 34 H 3.211054 4.971282 1.980664 8.182136 4.333012 35 H 5.108515 6.102236 3.321221 10.943795 6.143110 36 H 6.971852 8.971929 3.350852 7.706124 8.278035 37 H 6.975565 9.170213 4.068830 5.637081 8.198595 38 H 8.161085 10.398706 5.836389 3.487354 9.230215 39 H 6.663052 8.735159 4.893385 3.488283 7.541176 40 H 5.157739 7.243383 2.520724 5.648094 6.253376 41 H 4.111619 4.389530 4.986053 10.811007 4.449067 42 H 7.006136 6.006449 8.299228 14.989435 6.942925 43 H 6.628000 5.931849 7.431494 14.702426 6.852198 44 H 3.263929 3.971579 4.035164 10.905904 4.128779 45 H 2.520536 4.196359 2.732954 9.136655 3.755408 46 H 5.582467 6.869954 2.968743 9.613699 6.583304 47 H 6.623251 7.853286 3.464858 10.531716 7.699152 48 H 6.029777 6.830698 4.169712 11.309397 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956817 2.518862 1.506650 2.483362 17 C 7.216116 4.762560 4.810845 3.914174 4.677975 18 C 6.679937 4.355452 4.268883 3.669823 4.344519 19 C 10.412451 8.933037 8.937487 8.922829 9.255366 20 C 7.406610 5.333727 5.287485 4.936682 5.475786 21 C 8.395558 6.366448 6.524357 6.143402 6.765573 22 C 9.282168 7.446353 7.594293 7.342908 7.879932 23 C 9.283220 7.636365 7.628866 7.537182 7.918802 24 C 8.400573 6.804270 6.608376 6.600207 6.859790 25 C 7.416405 5.607157 5.351364 5.237281 5.549113 26 C 3.205053 2.506499 1.523988 2.531164 3.006684 27 C 3.591347 3.568493 2.536906 3.623829 3.675715 28 C 4.220114 4.698522 3.806954 4.769013 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137973 30 C 4.215623 4.367803 3.843124 4.414513 4.680412 31 C 3.560054 3.090526 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181540 6.618163 7.567670 33 H 1.081516 2.857155 3.536851 4.810823 5.839706 34 H 4.344997 2.644033 1.931057 2.511130 3.073738 35 H 4.878024 2.762763 2.165341 1.093001 2.159957 36 H 8.138811 5.719215 5.868824 4.950113 5.679109 37 H 8.631007 6.513438 6.807129 6.304103 7.042811 38 H 10.121030 8.305980 8.554347 8.274361 8.861070 39 H 8.655421 7.268918 6.957697 7.080556 7.202516 40 H 6.863112 5.126810 4.639515 4.612945 4.771879 41 H 3.903435 3.820201 2.739498 3.875166 3.819336 42 H 5.345154 6.099149 5.430978 6.173195 6.107128 43 H 4.869468 5.044342 4.688180 5.085112 5.397614 44 H 2.736870 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188675 46 H 6.000140 4.197923 2.769659 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264043 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455089 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236398 5.759128 10.320612 6.778023 27 C 4.886955 7.253007 6.586175 10.598143 7.418833 28 C 6.137008 8.538142 7.936203 11.945582 8.800210 29 C 6.574821 8.974269 8.560964 12.969367 9.574444 30 C 5.854363 8.178972 7.946968 12.751159 9.092725 31 C 4.506402 6.813591 6.585580 11.491143 7.752206 32 H 6.800955 8.037790 7.141597 9.013402 7.249261 33 H 5.688445 7.594428 7.199035 11.309720 8.077207 34 H 2.491257 4.247038 3.231131 7.128126 3.831414 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818062 2.735072 2.724640 4.588615 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776132 4.027187 2.685652 4.597741 2.150615 41 H 4.925265 7.181243 6.338300 9.865986 6.985618 42 H 7.639987 10.041020 9.639102 13.994551 10.647900 43 H 6.488035 8.719362 8.630779 13.625226 9.850588 44 H 3.343492 5.070221 4.941654 9.816836 6.063086 45 H 2.571172 3.922977 3.505248 8.052842 4.428925 46 H 2.756831 4.791377 4.174449 8.554500 5.069069 47 H 2.695190 4.494802 4.396062 9.427239 5.581496 48 H 3.437663 5.711775 5.399369 10.229816 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038540 9.087098 9.049376 7.956427 6.741363 27 C 8.739939 9.658221 9.424164 8.217713 7.125158 28 C 10.121836 11.044140 10.792500 9.567751 8.495618 29 C 10.855146 11.876515 11.753652 10.587248 9.435003 30 C 10.305345 11.424055 11.462456 10.392206 9.154384 31 C 8.942289 10.082110 10.176097 9.154748 7.887672 32 H 8.048614 8.503692 8.213354 7.426265 6.909842 33 H 9.089022 10.063273 10.127727 9.233034 8.166755 34 H 5.156333 6.042665 5.873923 4.757767 3.575235 35 H 6.798049 8.069637 8.394678 7.545855 6.169773 36 H 2.924923 4.245391 5.261082 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328002 9.131629 8.763883 7.502346 6.511028 42 H 11.934474 12.946261 12.797313 11.611557 10.479513 43 H 11.012985 12.183743 12.307885 11.286804 10.016978 44 H 7.009443 8.170189 8.489774 7.732985 6.498203 45 H 5.364052 6.455496 6.741312 6.028951 4.846412 46 H 6.425893 7.411578 7.280917 6.125757 4.894325 47 H 6.780940 7.934570 8.076227 7.110914 5.798647 48 H 7.825970 8.926850 8.916370 7.805769 6.523895 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465447 6.248025 7.018900 7.073671 33 H 3.043395 3.535422 3.903459 3.882109 3.429773 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065671 36 H 7.287436 8.326979 9.605651 10.008369 9.166586 37 H 8.326526 9.166684 10.530582 11.147759 10.474251 38 H 10.060933 10.677057 12.063184 12.864136 12.365060 39 H 8.193314 8.272427 9.574415 10.688374 10.633580 40 H 5.932050 6.200059 7.551022 8.542388 8.354861 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347716 3.694720 4.801080 5.517401 5.290666 47 H 4.007778 4.731277 5.657184 5.990696 5.435998 48 H 2.667943 3.178248 3.939114 4.281687 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961675 4.921664 0.000000 35 H 2.796335 7.125310 4.721914 3.516438 0.000000 36 H 7.805331 8.858816 8.519197 5.287648 5.201735 37 H 9.092692 8.513513 9.254328 5.685281 6.805143 38 H 11.009541 9.271940 10.903630 7.066638 8.938742 39 H 9.468713 7.461874 9.518677 5.038175 8.088737 40 H 7.144391 6.516374 7.579681 2.784593 5.628423 41 H 3.371822 5.125752 4.123370 3.185477 4.516189 42 H 3.388289 7.777637 4.644114 6.937029 6.028222 43 H 2.134511 7.867182 3.943998 6.556891 4.533769 44 H 2.798986 5.164916 2.695694 3.630445 2.580867 45 H 4.098878 4.603509 3.799223 2.525213 3.094381 46 H 4.288904 7.318329 6.175760 2.625875 3.062902 47 H 4.442382 8.544994 6.759645 3.896194 2.514974 48 H 3.112253 7.776648 5.646731 3.726843 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867447 10.173456 7.452322 5.538396 42 H 11.070578 12.230848 13.938210 11.673710 9.567583 43 H 9.655056 11.096149 13.091503 11.582462 9.261795 44 H 5.956370 7.008696 8.972727 8.261494 6.070579 45 H 4.828834 5.473595 7.276899 6.600884 4.538044 46 H 5.804526 6.861498 8.438851 6.353909 4.009590 47 H 5.388510 6.969296 8.867965 7.527671 5.133035 48 H 6.710694 8.105677 9.918599 8.071364 5.681024 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552381 7.168954 6.066298 1.778141 0.000000 46 H 3.523204 6.480500 6.127457 4.755514 4.377111 47 H 4.896290 6.911279 6.020665 4.916137 4.848291 48 H 3.518209 5.184327 4.622901 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992024320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000001 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2121 324. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000061 -0.000003080 -0.000001291 2 9 -0.000001009 -0.000001303 -0.000000280 3 9 0.000001053 0.000002998 0.000000964 4 8 0.000000426 0.000000916 0.000000235 5 7 -0.000002048 0.000000684 0.000000893 6 7 -0.000002137 0.000001475 0.000001272 7 7 -0.000002982 0.000002150 0.000001742 8 7 0.000000653 -0.000000881 -0.000000560 9 7 0.000001288 0.000001234 0.000000149 10 6 -0.000002659 0.000002318 0.000001719 11 6 -0.000002550 0.000001354 0.000001316 12 6 -0.000001435 -0.000000209 0.000000316 13 6 -0.000000059 -0.000000103 0.000000043 14 6 0.000000543 -0.000001104 -0.000000620 15 6 0.000001870 -0.000000891 -0.000000943 16 6 0.000000409 -0.000001490 -0.000000849 17 6 0.000000185 -0.000002754 -0.000001209 18 6 0.000000417 -0.000001587 -0.000000663 19 6 0.000001208 0.000000674 0.000000071 20 6 0.000000593 -0.000000966 -0.000000601 21 6 0.000000156 -0.000001536 -0.000000692 22 6 0.000000174 -0.000000911 -0.000000470 23 6 0.000000965 0.000000174 -0.000000250 24 6 0.000001429 0.000000767 -0.000000220 25 6 0.000001210 0.000000187 -0.000000285 26 6 0.000000032 0.000000427 0.000000158 27 6 0.000000498 0.000001534 0.000000506 28 6 0.000000628 0.000001919 0.000000594 29 6 0.000000105 0.000001249 0.000000518 30 6 -0.000000437 0.000000158 0.000000185 31 6 -0.000000458 -0.000000257 -0.000000008 32 1 -0.000002878 0.000002984 0.000002090 33 1 -0.000002629 0.000000845 0.000001137 34 1 0.000000502 0.000000577 0.000000097 35 1 0.000000154 -0.000001788 -0.000000768 36 1 0.000000006 -0.000003413 -0.000001452 37 1 -0.000000316 -0.000002415 -0.000000902 38 1 -0.000000012 -0.000001405 -0.000000560 39 1 0.000001898 0.000001609 0.000000126 40 1 0.000001584 0.000000590 -0.000000208 41 1 0.000000890 0.000002089 0.000000620 42 1 0.000000167 0.000001592 0.000000613 43 1 -0.000000798 -0.000000421 0.000000052 44 1 -0.000001886 -0.000000942 0.000000193 45 1 -0.000001523 -0.000000602 0.000000191 46 1 0.000002338 -0.000000191 -0.000000752 47 1 0.000002368 -0.000001647 -0.000001379 48 1 0.000002007 -0.000000607 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001287 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 0.000000068 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.50D-11 DEPred=-1.62D-12 R= 9.29D+00 Trust test= 9.29D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.21111215D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -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 0.000347 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.927647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.946470 6.664013 2 9 0 -2.012779 10.802650 2.890068 3 9 0 2.348972 9.531829 -0.058562 4 8 0 1.107071 8.410630 4.440553 5 7 0 1.134676 11.169465 5.058022 6 7 0 2.181917 10.899845 5.862993 7 7 0 2.704217 12.552595 4.414231 8 7 0 -0.482833 7.355932 6.490471 9 7 0 3.712422 4.226396 12.040532 10 6 0 3.095895 11.753400 5.441931 11 6 0 1.464770 12.150864 4.199215 12 6 0 -0.086653 10.392502 5.137518 13 6 0 -0.045101 9.172603 4.181972 14 6 0 -1.330109 8.307389 4.365562 15 6 0 -1.303065 7.078793 3.446439 16 6 0 -1.462960 7.860292 5.798199 17 6 0 -2.194795 7.255407 8.035222 18 6 0 -0.875939 7.013131 7.769418 19 6 0 2.938032 4.699548 11.321379 20 6 0 0.107560 6.424899 8.696865 21 6 0 -0.142926 6.372949 10.074328 22 6 0 0.779636 5.805059 10.938668 23 6 0 1.975821 5.286810 10.428243 24 6 0 2.242467 5.340918 9.055921 25 6 0 1.310295 5.907893 8.199590 26 6 0 0.060300 9.664761 2.743496 27 6 0 1.174480 9.354225 1.964874 28 6 0 1.264596 9.844090 0.671032 29 6 0 0.284934 10.642501 0.103247 30 6 0 -0.831513 10.958384 0.871058 31 6 0 -0.921438 10.467675 2.162815 32 1 0 4.075766 11.805684 5.894779 33 1 0 0.778517 12.534889 3.456746 34 1 0 0.975842 7.977029 5.303245 35 1 0 -2.195574 8.927440 4.118263 36 1 0 -2.751353 7.050635 8.937678 37 1 0 -1.057010 6.793755 10.479170 38 1 0 0.584497 5.767960 12.004330 39 1 0 3.171543 4.938105 8.668731 40 1 0 1.505975 5.947351 7.134325 41 1 0 1.965204 8.737779 2.372431 42 1 0 0.398071 11.004584 -0.911452 43 1 0 -1.631127 11.579068 0.484339 44 1 0 -0.934584 11.038107 4.903030 45 1 0 -0.171751 10.052252 6.171083 46 1 0 -0.414865 6.478793 3.655047 47 1 0 -2.190691 6.464231 3.610634 48 1 0 -1.282627 7.385444 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827381 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661098 4.226018 4.800149 0.000000 5 N 5.455181 3.839407 5.507794 2.827225 0.000000 6 N 5.986289 5.142295 6.079818 3.061833 1.348105 7 N 7.641782 5.256941 5.408984 4.439306 2.188829 8 N 2.555538 5.213780 7.459455 2.800419 4.383068 9 N 9.343930 12.639463 13.281366 9.058441 10.178725 10 C 7.259345 5.789169 5.979021 4.016502 2.082005 11 C 6.584720 3.952833 5.076398 3.765042 1.345234 12 C 4.072767 2.988179 5.802782 2.416310 1.449702 13 C 4.022297 2.863185 4.882905 1.405335 2.479274 14 C 2.842522 2.978162 5.882836 2.440518 3.840071 15 C 3.723103 3.831495 5.624926 2.927595 5.027264 16 C 1.734243 4.173368 7.185159 2.958233 4.271558 17 C 1.717015 6.252094 9.557053 5.015826 5.938767 18 C 2.539577 6.281793 8.832959 4.119063 5.354377 19 C 8.188858 11.525857 12.377438 8.029341 9.183767 20 C 3.984579 7.574922 9.556905 4.801911 6.066882 21 C 4.696789 8.644779 10.902456 6.119973 7.057065 22 C 6.071794 9.876915 11.717111 7.008689 7.967742 23 C 6.755483 10.156648 11.319563 6.809215 8.009522 24 C 6.293526 9.271212 10.032391 5.658081 7.154185 25 C 4.977553 7.949370 9.077931 4.520548 6.130615 26 C 5.240626 2.369373 3.620390 2.355541 2.962338 27 C 6.417443 3.621123 2.346331 2.650264 3.586676 28 C 7.575653 4.072363 1.343758 4.035952 4.584667 29 C 7.801423 3.615453 2.349474 4.946653 5.054655 30 C 6.868318 2.344364 3.607595 4.794836 4.630456 31 C 5.548495 1.353561 4.062746 3.678909 3.619715 32 H 8.064208 6.863290 6.602613 4.738598 3.123292 33 H 6.733508 3.333632 4.882836 4.252686 2.134318 34 H 4.167517 4.768586 5.749074 0.974407 3.205778 35 H 2.834131 2.249064 6.201939 3.358338 4.123153 36 H 2.452943 7.155187 10.634941 6.079569 6.864234 37 H 4.417862 8.635925 11.407960 6.615318 7.303368 38 H 6.771309 10.731436 12.759053 8.029167 8.816471 39 H 7.120638 9.729492 9.896694 5.847902 7.484377 40 H 4.918400 7.346378 8.080640 3.671958 5.631996 41 H 6.582737 4.511761 2.586023 2.262863 3.716890 42 H 8.833882 4.506055 2.588908 5.989594 6.017008 43 H 7.290980 2.556563 4.508561 5.760934 5.360598 44 H 4.095645 2.295639 6.137427 3.359446 2.079210 45 H 3.531168 3.836344 6.740427 2.706481 2.047882 46 H 4.207333 4.672715 5.545333 2.581725 5.135350 47 H 3.480924 4.401449 6.594065 3.918223 5.940726 48 H 4.619031 3.528780 4.881751 3.306446 5.218856 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478162 6.439981 0.000000 9 N 9.221678 11.335895 7.628718 0.000000 10 C 1.319548 1.359518 5.765800 10.028830 0.000000 11 C 2.201706 1.320548 5.659893 11.372572 2.088753 12 C 2.435184 3.602513 3.347864 10.005270 3.474669 13 C 3.281586 4.363146 2.970028 10.017030 4.256039 14 C 4.614916 5.856614 2.477576 10.049218 5.711661 15 C 5.708351 6.852549 3.164762 10.351315 6.721963 16 C 4.746389 6.426386 1.301641 8.885747 6.005529 17 C 6.095581 8.072923 2.308068 7.753233 7.412725 18 C 5.300140 7.400030 1.381214 6.860128 6.607784 19 C 8.295141 10.461056 6.488171 1.157901 9.184207 20 C 5.688491 7.914053 2.466488 5.385958 6.922259 21 C 6.605530 8.850477 3.731733 4.830875 7.803738 22 C 7.327053 9.581311 4.877037 3.508207 8.423891 23 C 7.238104 9.459943 5.082548 2.596100 8.242248 24 C 6.410938 8.588759 4.250774 3.508679 7.410074 25 C 5.580233 7.773289 2.869357 4.832234 6.705446 26 C 3.969628 4.256904 4.434580 11.373156 4.567143 27 C 4.312679 4.309178 5.217364 11.586832 4.640884 28 C 5.377039 4.839426 6.565843 12.915721 5.455327 29 C 6.069550 5.299620 7.224100 13.979014 6.134912 30 C 5.831261 5.253282 6.684089 13.810292 6.078607 31 C 4.848597 4.749857 5.348263 12.569626 5.342720 32 H 2.099577 2.151986 6.398122 9.764625 1.080719 33 H 3.230003 2.150677 6.133195 12.301229 3.149908 34 H 3.211041 4.971260 1.980656 8.182124 4.332994 35 H 5.108511 6.102237 3.321218 10.943792 6.143109 36 H 6.971890 8.971977 3.350852 7.706128 8.278076 37 H 6.975652 9.170308 4.068839 5.637079 8.198688 38 H 8.161128 10.398754 5.836394 3.487355 9.230260 39 H 6.662872 8.734965 4.893380 3.488284 7.540968 40 H 5.157555 7.243199 2.520715 5.648093 6.253179 41 H 4.111632 4.389522 4.986045 10.810991 4.449074 42 H 7.006153 6.006459 8.299224 14.989418 6.942943 43 H 6.628014 5.931865 7.431492 14.702411 6.852215 44 H 3.263928 3.971583 4.035153 10.905870 4.128780 45 H 2.520532 4.196359 2.732933 9.136620 3.755406 46 H 5.582473 6.869942 2.968774 9.613748 6.583303 47 H 6.623254 7.853284 3.464876 10.531753 7.699153 48 H 6.029792 6.830701 4.169731 11.309436 6.893067 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826962 3.914087 2.550984 1.534590 0.000000 16 C 5.434829 2.956824 2.518864 1.506650 2.483361 17 C 7.216154 4.762595 4.810858 3.914174 4.677960 18 C 6.679938 4.355458 4.268885 3.669825 4.344526 19 C 10.412389 8.933005 8.937473 8.922832 9.255398 20 C 7.406589 5.333718 5.287480 4.936684 5.475803 21 C 8.395591 6.366480 6.524377 6.143409 6.765579 22 C 9.282181 7.446370 7.594306 7.342915 7.879945 23 C 9.283168 7.636338 7.628854 7.537186 7.918831 24 C 8.400463 6.804203 6.608340 6.600206 6.859833 25 C 7.416304 5.607091 5.351325 5.237278 5.549154 26 C 3.205052 2.506500 1.523989 2.531164 3.006680 27 C 3.591342 3.568494 2.536905 3.623828 3.675711 28 C 4.220112 4.698524 3.806954 4.769014 4.684296 29 C 4.521517 5.054153 4.348048 5.121371 5.137965 30 C 4.215632 4.367806 3.843126 4.414514 4.680403 31 C 3.560061 3.090530 2.553855 3.112224 3.643878 32 H 3.132314 4.460523 5.181542 6.618161 7.567674 33 H 1.081516 2.857155 3.536844 4.810822 5.839698 34 H 4.344978 2.644026 1.931055 2.511134 3.073756 35 H 4.878026 2.762758 2.165340 1.093001 2.159957 36 H 8.138861 5.719258 5.868840 4.950112 5.679088 37 H 8.631097 6.513510 6.807171 6.304116 7.042805 38 H 10.121076 8.306018 8.554371 8.274370 8.861077 39 H 8.655261 7.268820 6.957641 7.080551 7.202569 40 H 6.862955 5.126702 4.639447 4.612938 4.771936 41 H 3.903425 3.820201 2.739496 3.875164 3.819334 42 H 5.345158 6.099151 5.430979 6.173196 6.107119 43 H 4.869480 5.044345 4.688182 5.085114 5.397604 44 H 2.736875 1.091227 2.188883 2.811073 4.234808 45 H 3.312195 1.091452 2.178619 2.765184 4.188677 46 H 6.000129 4.197924 2.769655 2.164778 1.091979 47 H 6.785766 4.710591 3.502180 2.169735 1.092029 48 H 5.787990 4.239839 2.811939 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401017 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939269 3.765082 2.455089 2.421108 25 C 4.155657 3.758784 2.487210 3.722256 1.400410 26 C 3.861042 6.236410 5.759130 10.320598 6.778019 27 C 4.886953 7.253012 6.586173 10.598128 7.418826 28 C 6.137007 8.538147 7.936202 11.945567 8.800204 29 C 6.574823 8.974279 8.560965 12.969352 9.574440 30 C 5.854368 8.178987 7.946973 12.751146 9.092723 31 C 4.506408 6.813609 6.585586 11.491131 7.752205 32 H 6.800952 8.037814 7.141584 9.013301 7.249221 33 H 5.688452 7.594469 7.199040 11.309665 8.077191 34 H 2.491258 4.247043 3.231130 7.128114 3.831407 35 H 2.120782 4.258904 4.328620 9.803768 5.703572 36 H 3.488814 1.079868 2.209845 6.601419 2.936481 37 H 4.818069 2.735061 2.724641 4.588614 2.160762 38 H 6.861924 5.068607 4.649495 2.673398 3.405637 39 H 6.185285 5.879524 4.636443 2.673570 3.405780 40 H 3.776129 4.027198 2.685656 4.597741 2.150616 41 H 4.925260 7.181242 6.338295 9.865971 6.985609 42 H 7.639989 10.041029 9.639103 13.994536 10.647895 43 H 6.488042 8.719381 8.630786 13.625214 9.850588 44 H 3.343504 5.070264 4.941665 9.816806 6.063080 45 H 2.571177 3.923017 3.505255 8.052809 4.428914 46 H 2.756836 4.791368 4.174465 8.554547 5.069099 47 H 2.695184 4.494770 4.396061 9.427273 5.581510 48 H 3.437663 5.711760 5.399376 10.229853 6.521318 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038559 9.087111 9.049365 7.956393 6.741328 27 C 8.739955 9.658233 9.424151 8.217675 7.125120 28 C 10.121853 11.044152 10.792488 9.567714 8.495582 29 C 10.855164 11.876528 11.753640 10.587213 9.434969 30 C 10.305366 11.424068 11.462446 10.392174 9.154354 31 C 8.942309 10.082124 10.176088 9.154717 7.887642 32 H 8.048640 8.503693 8.213269 7.426103 6.909698 33 H 9.089057 10.063288 10.127682 9.232937 8.166666 34 H 5.156351 6.042677 5.873912 4.757731 3.575192 35 H 6.798051 8.069638 8.394675 7.545848 6.169766 36 H 2.924914 4.245386 5.261087 5.279711 4.283411 37 H 1.084677 2.135867 3.386967 3.875942 3.403729 38 H 2.149433 1.084017 2.156697 3.409450 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145393 1.083807 41 H 8.328017 9.131639 8.763870 7.502305 6.510987 42 H 11.934492 12.946273 12.797301 11.611522 10.479480 43 H 11.013007 12.183758 12.307876 11.286774 10.016950 44 H 7.009476 8.170206 8.489750 7.732925 6.498145 45 H 5.364087 6.455513 6.741284 6.028881 4.846340 46 H 6.425910 7.411604 7.280960 6.125815 4.894382 47 H 6.780930 7.934571 8.076257 7.110968 5.798700 48 H 7.825980 8.926867 8.916402 7.805813 6.523935 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535170 5.465461 6.248044 7.018920 7.073690 33 H 3.043385 3.535406 3.903444 3.882102 3.429774 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742735 4.022001 4.969550 5.021425 4.065678 36 H 7.287450 8.326985 9.605658 10.008381 9.166605 37 H 8.326566 9.166722 10.530620 11.147800 10.474293 38 H 10.060958 10.677081 12.063209 12.864162 12.365086 39 H 8.193260 8.272368 9.574357 10.688318 10.633528 40 H 5.931989 6.199992 7.550960 8.542331 8.354808 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989532 4.916490 4.968062 4.034077 45 H 3.457216 4.471216 5.688319 6.113557 5.417253 46 H 3.347701 3.694701 4.801058 5.517379 5.290646 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178255 3.939115 4.281681 3.911749 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972790 4.165045 0.000000 34 H 4.434556 4.961657 4.921644 0.000000 35 H 2.796341 7.125308 4.721918 3.516439 0.000000 36 H 7.805351 8.858853 8.519250 5.287654 5.201735 37 H 9.092735 8.513605 9.254416 5.685317 6.805151 38 H 11.009567 9.271984 10.903676 7.066660 8.938745 39 H 9.468663 7.461639 9.518533 5.038120 8.088727 40 H 7.144338 6.516162 7.579541 2.784509 5.628413 41 H 3.371822 5.125763 4.123350 3.185475 4.516191 42 H 3.388288 7.777659 4.644107 6.937029 6.028230 43 H 2.134511 7.867201 3.944007 6.556892 4.533777 44 H 2.798989 5.164916 2.695702 3.630440 2.580865 45 H 4.098879 4.603506 3.799226 2.525205 3.094371 46 H 4.288887 7.318329 6.175742 2.625897 3.062902 47 H 4.442381 8.544994 6.759643 3.896206 2.514978 48 H 3.112241 7.776663 5.646722 3.726867 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304991 0.000000 38 H 4.709300 2.464328 0.000000 39 H 6.294109 4.960020 4.302057 0.000000 40 H 4.753331 4.298056 4.959663 2.479334 0.000000 41 H 8.258017 8.867482 10.173479 7.452259 5.538323 42 H 11.070589 12.230888 13.938236 11.673655 9.567528 43 H 9.655079 11.096192 13.091530 11.582413 9.261747 44 H 5.956422 7.008769 8.972765 8.261404 6.070486 45 H 4.828882 5.473674 7.276939 6.600784 4.537930 46 H 5.804512 6.861502 8.438871 6.353980 4.009667 47 H 5.388470 6.969262 8.867953 7.527746 5.133118 48 H 6.710673 8.105675 9.918610 8.071418 5.681078 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965341 4.505845 0.000000 45 H 4.552381 7.168956 6.066300 1.778140 0.000000 46 H 3.523189 6.480476 6.127437 4.755514 4.377116 47 H 4.896288 6.911278 6.020664 4.916140 4.848289 48 H 3.518222 5.184320 4.622884 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359450 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992957744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000001 -0.000022 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2249 2153. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3092 1481. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000245 -0.000002994 -0.000001415 2 9 -0.000000831 -0.000001408 -0.000000196 3 9 0.000001288 0.000002973 0.000000780 4 8 0.000000527 0.000000604 0.000000347 5 7 -0.000002036 0.000001282 0.000000927 6 7 -0.000001977 0.000001303 0.000001209 7 7 -0.000003069 0.000002519 0.000002081 8 7 0.000000509 -0.000000968 -0.000000393 9 7 0.000001102 0.000001293 0.000000017 10 6 -0.000002723 0.000002055 0.000001617 11 6 -0.000002640 0.000000764 0.000001122 12 6 -0.000001540 -0.000000823 0.000000217 13 6 -0.000000299 0.000000634 -0.000000089 14 6 0.000000789 -0.000001203 -0.000000622 15 6 0.000002088 -0.000000727 -0.000000754 16 6 0.000000228 -0.000001639 -0.000000809 17 6 0.000000075 -0.000002725 -0.000001166 18 6 0.000000533 -0.000001598 -0.000000883 19 6 0.000001495 0.000000585 0.000000254 20 6 0.000000708 -0.000001009 -0.000000418 21 6 0.000000187 -0.000001474 -0.000000996 22 6 0.000000633 -0.000001061 -0.000000588 23 6 0.000000634 0.000000305 -0.000000237 24 6 0.000001330 0.000000695 -0.000000012 25 6 0.000001036 0.000000190 -0.000000235 26 6 -0.000000138 0.000000399 0.000000182 27 6 0.000000732 0.000001515 0.000000329 28 6 0.000000181 0.000001957 0.000001072 29 6 0.000000250 0.000001262 0.000000271 30 6 -0.000000315 0.000000091 0.000000177 31 6 -0.000000612 -0.000000231 0.000000322 32 1 -0.000002868 0.000003062 0.000002089 33 1 -0.000002589 0.000000889 0.000001090 34 1 0.000000498 0.000000594 0.000000036 35 1 0.000000050 -0.000001694 -0.000000883 36 1 0.000000099 -0.000003415 -0.000001420 37 1 -0.000000328 -0.000002300 -0.000000923 38 1 0.000000066 -0.000001377 -0.000000575 39 1 0.000001834 0.000001565 0.000000179 40 1 0.000001491 0.000000584 -0.000000231 41 1 0.000000878 0.000002151 0.000000580 42 1 0.000000137 0.000001583 0.000000658 43 1 -0.000000815 -0.000000437 0.000000052 44 1 -0.000001944 -0.000000794 -0.000000027 45 1 -0.000001477 -0.000000515 0.000000262 46 1 0.000002277 -0.000000174 -0.000000790 47 1 0.000002262 -0.000001686 -0.000001371 48 1 0.000002039 -0.000000602 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 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 0.000000485 RMS 0.000000094 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 3.37D-11 DEPred=-4.93D-11 R=-6.83D-01 Trust test=-6.83D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.10962303D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114436D-03 Quartic linear search produced a step of -0.74158. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 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0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 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-3.12768 D28 0.01257 0.00000 -0.00000 0.00000 -0.00000 0.01256 D29 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D30 0.94665 0.00000 0.00001 0.00000 0.00001 0.94666 D31 3.07381 0.00000 0.00000 0.00000 0.00001 3.07382 D32 -1.09377 -0.00000 0.00000 0.00000 0.00001 -1.09376 D33 3.06752 0.00000 0.00000 0.00000 0.00001 3.06752 D34 -1.08851 -0.00000 0.00000 0.00000 0.00000 -1.08850 D35 1.02709 -0.00000 0.00000 0.00000 0.00001 1.02710 D36 -1.11051 0.00000 0.00000 0.00000 0.00001 -1.11050 D37 1.01665 0.00000 0.00000 0.00000 0.00001 1.01666 D38 3.13225 -0.00000 0.00000 0.00000 0.00001 3.13226 D39 -1.00918 0.00000 0.00001 0.00001 0.00001 -1.00916 D40 1.11390 0.00000 0.00001 0.00000 0.00001 1.11391 D41 -3.10455 0.00000 0.00001 0.00001 0.00001 -3.10453 D42 -3.12507 -0.00000 0.00001 0.00001 0.00001 -3.12506 D43 -1.00199 -0.00000 0.00001 0.00000 0.00001 -1.00198 D44 1.06274 -0.00000 0.00001 0.00001 0.00001 1.06276 D45 1.05377 0.00000 0.00001 0.00000 0.00001 1.05378 D46 -3.10634 0.00000 0.00001 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-3.11077 0.00000 0.00000 -0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.570477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.946514 6.664022 2 9 0 -2.012782 10.802635 2.890068 3 9 0 2.348982 9.531853 -0.058559 4 8 0 1.107086 8.410642 4.440556 5 7 0 1.134657 11.169485 5.058015 6 7 0 2.181910 10.899873 5.862974 7 7 0 2.704170 12.552644 4.414222 8 7 0 -0.482827 7.355916 6.490468 9 7 0 3.712394 4.226338 12.040531 10 6 0 3.095870 11.753446 5.441910 11 6 0 1.464728 12.150894 4.199212 12 6 0 -0.086660 10.392502 5.137517 13 6 0 -0.045093 9.172604 4.181972 14 6 0 -1.330092 8.307376 4.365558 15 6 0 -1.303023 7.078773 3.446447 16 6 0 -1.462948 7.860290 5.798199 17 6 0 -2.194780 7.255446 8.035233 18 6 0 -0.875931 7.013138 7.769422 19 6 0 2.938010 4.699500 11.321378 20 6 0 0.107560 6.424892 8.696868 21 6 0 -0.142901 6.372996 10.074338 22 6 0 0.779654 5.805092 10.938676 23 6 0 1.975806 5.286776 10.428243 24 6 0 2.242427 5.340830 9.055915 25 6 0 1.310262 5.907819 8.199584 26 6 0 0.060306 9.664763 2.743497 27 6 0 1.174490 9.354237 1.964875 28 6 0 1.264602 9.844104 0.671035 29 6 0 0.284934 10.642506 0.103248 30 6 0 -0.831517 10.958379 0.871058 31 6 0 -0.921439 10.467669 2.162816 32 1 0 4.075746 11.805742 5.894749 33 1 0 0.778462 12.534915 3.456753 34 1 0 0.975855 7.977032 5.303243 35 1 0 -2.195564 8.927413 4.118246 36 1 0 -2.751335 7.050694 8.937695 37 1 0 -1.056958 6.793856 10.479184 38 1 0 0.584535 5.768035 12.004344 39 1 0 3.171478 4.937966 8.668718 40 1 0 1.505922 5.947237 7.134314 41 1 0 1.965220 8.737798 2.372432 42 1 0 0.398068 11.004590 -0.911451 43 1 0 -1.631136 11.579055 0.484339 44 1 0 -0.934601 11.038095 4.903030 45 1 0 -0.171749 10.052253 6.171083 46 1 0 -0.414826 6.478776 3.655080 47 1 0 -2.190651 6.464209 3.610628 48 1 0 -1.282562 7.385414 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827349 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661092 4.226017 4.800152 0.000000 5 N 5.455141 3.839394 5.507790 2.827230 0.000000 6 N 5.986261 5.142282 6.079798 3.061828 1.348105 7 N 7.641740 5.256920 5.408984 4.439319 2.188829 8 N 2.555538 5.213781 7.459464 2.800430 4.383090 9 N 9.343930 12.639473 13.281391 9.058457 10.178779 10 C 7.259314 5.789151 5.979003 4.016505 2.082005 11 C 6.584674 3.952813 5.076406 3.765056 1.345234 12 C 4.072725 2.988173 5.802782 2.416310 1.449703 13 C 4.022280 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978163 5.882835 2.440517 3.840072 15 C 3.723128 3.831510 5.624928 2.927585 5.027262 16 C 1.734242 4.173360 7.185161 2.958235 4.271556 17 C 1.717015 6.252072 9.557054 5.015825 5.938744 18 C 2.539577 6.281784 8.832966 4.119068 5.354382 19 C 8.188857 11.525866 12.377462 8.029357 9.183817 20 C 3.984578 7.574920 9.556918 4.801921 6.066905 21 C 4.696790 8.644761 10.902452 6.119964 7.057050 22 C 6.071795 9.876903 11.717112 7.008685 7.967742 23 C 6.755482 10.156654 11.319583 6.809230 8.009566 24 C 6.293524 9.271234 10.032430 5.658116 7.154269 25 C 4.977551 7.949390 9.077968 4.520586 6.130695 26 C 5.240610 2.369373 3.620390 2.355542 2.962332 27 C 6.417434 3.621123 2.346331 2.650266 3.586673 28 C 7.575643 4.072362 1.343759 4.035953 4.584661 29 C 7.801408 3.615453 2.349474 4.946654 5.054646 30 C 6.868296 2.344364 3.607595 4.794837 4.630444 31 C 5.548472 1.353561 4.062747 3.678909 3.619704 32 H 8.064182 6.863272 6.602588 4.738600 3.123291 33 H 6.733455 3.333612 4.882861 4.252703 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205793 35 H 2.834128 2.249063 6.201931 3.358337 4.123156 36 H 2.452944 7.155160 10.634941 6.079566 6.864203 37 H 4.417865 8.635890 11.407940 6.615294 7.303313 38 H 6.771311 10.731415 12.759045 8.029154 8.816449 39 H 7.120635 9.729527 9.896751 5.847953 7.484494 40 H 4.918395 7.346413 8.080696 3.672025 5.632116 41 H 6.582734 4.511761 2.586023 2.262866 3.716892 42 H 8.833866 4.506055 2.588908 5.989595 6.016999 43 H 7.290955 2.556563 4.508561 5.760934 5.360585 44 H 4.095589 2.295633 6.137430 3.359446 2.079210 45 H 3.531129 3.836343 6.740426 2.706479 2.047883 46 H 4.207348 4.672736 5.545361 2.581723 5.135355 47 H 3.480970 4.401453 6.594061 3.918220 5.940726 48 H 4.619058 3.528807 4.881736 3.306421 5.218846 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478191 6.440010 0.000000 9 N 9.221750 11.335982 7.628718 0.000000 10 C 1.319548 1.359518 5.765832 10.028921 0.000000 11 C 2.201706 1.320549 5.659915 11.372637 2.088753 12 C 2.435184 3.602513 3.347877 10.005298 3.474669 13 C 3.281580 4.363148 2.970037 10.017046 4.256036 14 C 4.614916 5.856615 2.477575 10.049216 5.711662 15 C 5.708342 6.852551 3.164743 10.351283 6.721957 16 C 4.746393 6.426387 1.301641 8.885746 6.005533 17 C 6.095570 8.072902 2.308068 7.753232 7.412713 18 C 5.300155 7.400042 1.381214 6.860128 6.607802 19 C 8.295209 10.461136 6.488171 1.157900 9.184292 20 C 5.688527 7.914088 2.466488 5.385958 6.922300 21 C 6.605524 8.850468 3.731729 4.830875 7.803734 22 C 7.327064 9.581322 4.877035 3.508207 8.423907 23 C 7.238164 9.460011 5.082547 2.596101 8.242323 24 C 6.411045 8.588876 4.250776 3.508679 7.410199 25 C 5.580334 7.773394 2.869361 4.832234 6.705559 26 C 3.969614 4.256900 4.434587 11.373173 4.567131 27 C 4.312662 4.309179 5.217372 11.586852 4.640870 28 C 5.377019 4.839421 6.565850 12.915743 5.455308 29 C 6.069530 5.299606 7.224106 13.979035 6.134889 30 C 5.831242 5.253263 6.684093 13.810309 6.078585 31 C 4.848581 4.749841 5.348267 12.569641 5.342701 32 H 2.099577 2.151986 6.398157 9.764734 1.080719 33 H 3.230004 2.150677 6.133213 12.301286 3.149908 34 H 3.211054 4.971283 1.980666 8.182139 4.333013 35 H 5.108517 6.102236 3.321221 10.943796 6.143112 36 H 6.971872 8.971945 3.350852 7.706126 8.278056 37 H 6.975603 9.170251 4.068832 5.637080 8.198637 38 H 8.161115 10.398737 5.836390 3.487354 9.230248 39 H 6.663016 8.735127 4.893384 3.488284 7.541139 40 H 5.157700 7.243349 2.520721 5.648095 6.253338 41 H 4.111618 4.389533 4.986055 10.811014 4.449067 42 H 7.006132 6.006444 8.299229 14.989439 6.942919 43 H 6.627996 5.931841 7.431495 14.702427 6.852191 44 H 3.263930 3.971580 4.035158 10.905894 4.128779 45 H 2.520536 4.196359 2.732948 9.136645 3.755408 46 H 5.582466 6.869956 2.968741 9.613699 6.583304 47 H 6.623252 7.853284 3.464864 10.531726 7.699151 48 H 6.029770 6.830691 4.169711 11.309397 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547508 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483361 17 C 7.216126 4.762567 4.810849 3.914174 4.677970 18 C 6.679942 4.355453 4.268886 3.669823 4.344517 19 C 10.412449 8.933031 8.937488 8.922830 9.255368 20 C 7.406613 5.333726 5.287487 4.936683 5.475785 21 C 8.395575 6.366458 6.524366 6.143404 6.765570 22 C 9.282183 7.446360 7.594300 7.342910 7.879930 23 C 9.283219 7.636360 7.628866 7.537183 7.918804 24 C 8.400557 6.804254 6.608370 6.600207 6.859795 25 C 7.416390 5.607141 5.351357 5.237280 5.549118 26 C 3.205052 2.506499 1.523988 2.531164 3.006685 27 C 3.591349 3.568494 2.536906 3.623828 3.675713 28 C 4.220115 4.698523 3.806954 4.769012 4.684300 29 C 4.521512 5.054152 4.348047 5.121370 5.137974 30 C 4.215619 4.367803 3.843124 4.414513 4.680416 31 C 3.560049 3.090527 2.553853 3.112224 3.643890 32 H 3.132314 4.460523 5.181538 6.618162 7.567667 33 H 1.081516 2.857155 3.536851 4.810822 5.839707 34 H 4.344998 2.644031 1.931056 2.511129 3.073735 35 H 4.878024 2.762766 2.165341 1.093001 2.159957 36 H 8.138824 5.719224 5.868828 4.950112 5.679102 37 H 8.631038 6.513458 6.807143 6.304107 7.042806 38 H 10.121053 8.305992 8.554357 8.274364 8.861067 39 H 8.655393 7.268894 6.957686 7.080554 7.202523 40 H 6.863082 5.126783 4.639501 4.612943 4.771888 41 H 3.903440 3.820203 2.739498 3.875164 3.819331 42 H 5.345153 6.099150 5.430978 6.173194 6.107129 43 H 4.869462 5.044342 4.688180 5.085114 5.397619 44 H 2.736871 1.091228 2.188882 2.811070 4.234808 45 H 3.312194 1.091452 2.178620 2.765190 4.188676 46 H 6.000144 4.197924 2.769662 2.164779 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787986 4.239836 2.811930 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487210 3.722257 1.400410 26 C 3.861040 6.236401 5.759130 10.320614 6.778026 27 C 4.886954 7.253009 6.586178 10.598148 7.418836 28 C 6.137007 8.538144 7.936205 11.945588 8.800214 29 C 6.574821 8.974271 8.560966 12.969371 9.574447 30 C 5.854364 8.178974 7.946970 12.751161 9.092727 31 C 4.506402 6.813594 6.585582 11.491144 7.752208 32 H 6.800959 8.037808 7.141608 9.013403 7.249270 33 H 5.688444 7.594435 7.199038 11.309717 8.077208 34 H 2.491259 4.247044 3.231136 7.128128 3.831418 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185287 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027190 2.685653 4.597742 2.150615 41 H 4.925265 7.181245 6.338304 9.865993 6.985623 42 H 7.639987 10.041021 9.639104 13.994555 10.647902 43 H 6.488036 8.719364 8.630781 13.625227 9.850589 44 H 3.343489 5.070225 4.941652 9.816827 6.063081 45 H 2.571174 3.922989 3.505251 8.052832 4.428923 46 H 2.756827 4.791366 4.174442 8.554499 5.069065 47 H 2.695192 4.494797 4.396064 9.427249 5.581501 48 H 3.437663 5.711771 5.399367 10.229816 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087106 9.049378 7.956423 6.741359 27 C 8.739948 9.658231 9.424168 8.217711 7.125155 28 C 10.121846 11.044150 10.792505 9.567750 8.495616 29 C 10.855155 11.876524 11.753655 10.587246 9.435000 30 C 10.305352 11.424061 11.462458 10.392202 9.154380 31 C 8.942295 10.082116 10.176098 9.154744 7.887667 32 H 8.048644 8.503718 8.213358 7.426245 6.909824 33 H 9.089036 10.063284 10.127725 9.233020 8.166741 34 H 5.156344 6.042675 5.873926 4.757763 3.575229 35 H 6.798051 8.069639 8.394679 7.545854 6.169772 36 H 2.924920 4.245390 5.261084 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328014 9.131641 8.763890 7.502345 6.511026 42 H 11.934482 12.946270 12.797317 11.611555 10.479511 43 H 11.012991 12.183749 12.307886 11.286800 10.016974 44 H 7.009448 8.170191 8.489766 7.732968 6.498186 45 H 5.364062 6.455501 6.741304 6.028931 4.846392 46 H 6.425885 7.411572 7.280915 6.125759 4.894327 47 H 6.780939 7.934572 8.076236 7.110928 5.798662 48 H 7.825967 8.926847 8.916369 7.805770 6.523896 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535155 5.465443 6.248020 7.018893 7.073664 33 H 3.043395 3.535427 3.903463 3.882110 3.429769 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021995 4.969541 5.021416 4.065670 36 H 7.287439 8.326982 9.605653 10.008371 9.166588 37 H 8.326539 9.166699 10.530596 11.147772 10.474262 38 H 10.060944 10.677070 12.063197 12.864148 12.365069 39 H 8.193306 8.272420 9.574409 10.688367 10.633572 40 H 5.932039 6.200048 7.551013 8.542380 8.354852 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989535 4.916492 4.968064 4.034077 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347723 3.694725 4.801087 5.517410 5.290676 47 H 4.007776 4.731272 5.657179 5.990693 5.435996 48 H 2.667940 3.178239 3.939106 4.281686 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378841 0.000000 33 H 2.972784 4.165044 0.000000 34 H 4.434555 4.961676 4.921665 0.000000 35 H 2.796335 7.125311 4.721914 3.516438 0.000000 36 H 7.805333 8.858839 8.519206 5.287654 5.201735 37 H 9.092703 8.513560 9.254354 5.685297 6.805147 38 H 11.009550 9.271980 10.903650 7.066650 8.938745 39 H 9.468704 7.461834 9.518652 5.038165 8.088735 40 H 7.144381 6.516333 7.579654 2.784575 5.628420 41 H 3.371822 5.125750 4.123377 3.185477 4.516186 42 H 3.388289 7.777629 4.644115 6.937029 6.028220 43 H 2.134511 7.867174 3.943993 6.556891 4.533770 44 H 2.798988 5.164916 2.695695 3.630443 2.580870 45 H 4.098879 4.603509 3.799223 2.525209 3.094387 46 H 4.288913 7.318328 6.175766 2.625872 3.062902 47 H 4.442381 8.544993 6.759643 3.896195 2.514971 48 H 3.112257 7.776638 5.646729 3.726835 2.483875 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867463 10.173471 7.452316 5.538385 42 H 11.070579 12.230861 13.938222 11.673704 9.567575 43 H 9.655058 11.096159 13.091512 11.582454 9.261787 44 H 5.956376 7.008711 8.972735 8.261469 6.070553 45 H 4.828847 5.473617 7.276910 6.600855 4.538012 46 H 5.804514 6.861487 8.438843 6.353916 4.009598 47 H 5.388504 6.969289 8.867964 7.527690 5.133057 48 H 6.710689 8.105673 9.918595 8.071366 5.681027 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965343 4.505844 0.000000 45 H 4.552381 7.168955 6.066300 1.778141 0.000000 46 H 3.523207 6.480509 6.127468 4.755516 4.377110 47 H 4.896284 6.911275 6.020664 4.916137 4.848294 48 H 3.518195 5.184326 4.622908 4.442629 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990299714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= -0.000016 0.000018 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3118 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000144 -0.000003207 -0.000001285 2 9 -0.000001042 -0.000001320 -0.000000207 3 9 0.000000992 0.000003018 0.000001008 4 8 0.000000408 0.000000832 0.000000356 5 7 -0.000002032 0.000000454 0.000001234 6 7 -0.000002416 0.000001694 0.000000960 7 7 -0.000002671 0.000002223 0.000001829 8 7 0.000000634 -0.000000804 -0.000000577 9 7 0.000001245 0.000001268 0.000000106 10 6 -0.000002618 0.000002275 0.000001748 11 6 -0.000002740 0.000001111 0.000001359 12 6 -0.000001132 0.000000004 0.000000269 13 6 -0.000000068 -0.000000123 0.000000060 14 6 0.000000569 -0.000001029 -0.000000712 15 6 0.000001821 -0.000000921 -0.000000911 16 6 0.000000595 -0.000001731 -0.000000595 17 6 0.000000082 -0.000002653 -0.000001062 18 6 0.000000516 -0.000001507 -0.000001216 19 6 0.000001203 0.000000683 0.000000065 20 6 0.000000593 -0.000000979 -0.000000500 21 6 0.000000091 -0.000001606 -0.000000656 22 6 0.000000238 -0.000000931 -0.000000481 23 6 0.000001004 0.000000144 -0.000000204 24 6 0.000001402 0.000000776 -0.000000182 25 6 0.000001301 0.000000240 -0.000000348 26 6 -0.000000026 0.000000460 0.000000171 27 6 0.000000495 0.000001519 0.000000520 28 6 0.000000713 0.000001913 0.000000474 29 6 0.000000051 0.000001264 0.000000554 30 6 -0.000000407 0.000000135 0.000000182 31 6 -0.000000404 -0.000000284 -0.000000052 32 1 -0.000002873 0.000003007 0.000002092 33 1 -0.000002709 0.000000928 0.000001014 34 1 0.000000549 0.000000618 0.000000053 35 1 0.000000172 -0.000001713 -0.000000771 36 1 0.000000007 -0.000003412 -0.000001426 37 1 -0.000000333 -0.000002422 -0.000000918 38 1 -0.000000012 -0.000001427 -0.000000558 39 1 0.000001901 0.000001629 0.000000142 40 1 0.000001557 0.000000607 -0.000000180 41 1 0.000000908 0.000002084 0.000000640 42 1 0.000000183 0.000001589 0.000000621 43 1 -0.000000792 -0.000000424 0.000000069 44 1 -0.000001926 -0.000000917 0.000000154 45 1 -0.000001588 -0.000000649 0.000000154 46 1 0.000002337 -0.000000170 -0.000000782 47 1 0.000002368 -0.000001656 -0.000001345 48 1 0.000001999 -0.000000593 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000109 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.64D-11 DEPred=-2.57D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.97799134D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28834 0.71166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 0.00000 -0.00000 2.14315 A14 2.21344 -0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 -0.00000 0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 0.00000 1.91266 A22 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 -0.00000 -0.00000 2.13678 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 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0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.693806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963138 7.946466 6.664007 2 9 0 -2.012778 10.802649 2.890074 3 9 0 2.348971 9.531842 -0.058564 4 8 0 1.107073 8.410627 4.440549 5 7 0 1.134674 11.169462 5.058023 6 7 0 2.181918 10.899838 5.862989 7 7 0 2.704210 12.552600 4.414239 8 7 0 -0.482832 7.355927 6.490467 9 7 0 3.712419 4.226403 12.040539 10 6 0 3.095893 11.753398 5.441931 11 6 0 1.464764 12.150867 4.199221 12 6 0 -0.086654 10.392497 5.137519 13 6 0 -0.045100 9.172600 4.181970 14 6 0 -1.330106 8.307383 4.365558 15 6 0 -1.303058 7.078788 3.446435 16 6 0 -1.462959 7.860285 5.798195 17 6 0 -2.194794 7.255404 8.035218 18 6 0 -0.875938 7.013128 7.769415 19 6 0 2.938030 4.699552 11.321384 20 6 0 0.107560 6.424897 8.696864 21 6 0 -0.142917 6.372972 10.074330 22 6 0 0.779644 5.805083 10.938671 23 6 0 1.975819 5.286812 10.428245 24 6 0 2.242455 5.340896 9.055921 25 6 0 1.310284 5.907869 8.199588 26 6 0 0.060301 9.664762 2.743496 27 6 0 1.174481 9.354230 1.964872 28 6 0 1.264595 9.844099 0.671033 29 6 0 0.284931 10.642510 0.103250 30 6 0 -0.831515 10.958390 0.871063 31 6 0 -0.921439 10.467677 2.162819 32 1 0 4.075766 11.805682 5.894776 33 1 0 0.778508 12.534896 3.456758 34 1 0 0.975845 7.977025 5.303241 35 1 0 -2.195572 8.927433 4.118257 36 1 0 -2.751352 7.050633 8.937674 37 1 0 -1.056993 6.793797 10.479171 38 1 0 0.584514 5.768004 12.004336 39 1 0 3.171524 4.938066 8.668730 40 1 0 1.505957 5.947310 7.134321 41 1 0 1.965207 8.737784 2.372426 42 1 0 0.398067 11.004596 -0.911448 43 1 0 -1.631131 11.579073 0.484346 44 1 0 -0.934585 11.038101 4.903029 45 1 0 -0.171752 10.052246 6.171083 46 1 0 -0.414860 6.478786 3.655049 47 1 0 -2.190686 6.464227 3.610624 48 1 0 -1.282612 7.385439 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827374 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661098 4.226016 4.800151 0.000000 5 N 5.455178 3.839403 5.507792 2.827227 0.000000 6 N 5.986288 5.142290 6.079811 3.061829 1.348105 7 N 7.641778 5.256937 5.408987 4.439311 2.188829 8 N 2.555538 5.213776 7.459459 2.800421 4.383067 9 N 9.343930 12.639458 13.281376 9.058444 10.178722 10 C 7.259344 5.789164 5.979017 4.016502 2.082005 11 C 6.584716 3.952829 5.076401 3.765047 1.345234 12 C 4.072763 2.988174 5.802781 2.416311 1.449703 13 C 4.022296 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723104 3.831498 5.624927 2.927591 5.027262 16 C 1.734242 4.173364 7.185161 2.958233 4.271558 17 C 1.717015 6.252086 9.557054 5.015827 5.938763 18 C 2.539577 6.281787 8.832962 4.119064 5.354375 19 C 8.188858 11.525852 12.377448 8.029344 9.183764 20 C 3.984578 7.574916 9.556911 4.801913 6.066880 21 C 4.696789 8.644764 10.902454 6.119967 7.057046 22 C 6.071795 9.876902 11.717111 7.008684 7.967724 23 C 6.755483 10.156642 11.319571 6.809218 8.009519 24 C 6.293525 9.271215 10.032408 5.658092 7.154199 25 C 4.977552 7.949374 9.077947 4.520560 6.130631 26 C 5.240623 2.369373 3.620390 2.355542 2.962336 27 C 6.417442 3.621123 2.346331 2.650265 3.586675 28 C 7.575651 4.072362 1.343759 4.035952 4.584665 29 C 7.801420 3.615453 2.349474 4.946654 5.054653 30 C 6.868312 2.344365 3.607595 4.794836 4.630453 31 C 5.548490 1.353561 4.062747 3.678909 3.619711 32 H 8.064207 6.863285 6.602607 4.738598 3.123292 33 H 6.733503 3.333630 4.882844 4.252693 2.134318 34 H 4.167518 4.768584 5.749076 0.974407 3.205779 35 H 2.834131 2.249062 6.201937 3.358337 4.123154 36 H 2.452944 7.155179 10.634942 6.079570 6.864230 37 H 4.417863 8.635903 11.407951 6.615307 7.303335 38 H 6.771310 10.731418 12.759049 8.029159 8.816445 39 H 7.120637 9.729501 9.896718 5.847919 7.484401 40 H 4.918397 7.346390 8.080664 3.671981 5.632028 41 H 6.582738 4.511761 2.586023 2.262865 3.716890 42 H 8.833878 4.506055 2.588908 5.989594 6.017006 43 H 7.290973 2.556564 4.508561 5.760933 5.360595 44 H 4.095642 2.295632 6.137423 3.359446 2.079209 45 H 3.531165 3.836339 6.740427 2.706484 2.047882 46 H 4.207331 4.672720 5.545344 2.581725 5.135352 47 H 3.480929 4.401448 6.594064 3.918222 5.940726 48 H 4.619034 3.528787 4.881746 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478161 6.439983 0.000000 9 N 9.221675 11.335894 7.628718 0.000000 10 C 1.319547 1.359518 5.765801 10.028828 0.000000 11 C 2.201706 1.320549 5.659893 11.372570 2.088753 12 C 2.435184 3.602513 3.347863 10.005267 3.474669 13 C 3.281582 4.363147 2.970029 10.017031 4.256038 14 C 4.614914 5.856615 2.477576 10.049219 5.711660 15 C 5.708346 6.852551 3.164761 10.351316 6.721960 16 C 4.746389 6.426387 1.301641 8.885747 6.005530 17 C 6.095580 8.072919 2.308068 7.753232 7.412724 18 C 5.300138 7.400029 1.381214 6.860128 6.607783 19 C 8.295138 10.461056 6.488172 1.157900 9.184206 20 C 5.688489 7.914052 2.466488 5.385959 6.922258 21 C 6.605510 8.850456 3.731730 4.830875 7.803717 22 C 7.327035 9.581292 4.877036 3.508207 8.423872 23 C 7.238101 9.459942 5.082548 2.596101 8.242247 24 C 6.410953 8.588778 4.250775 3.508679 7.410093 25 C 5.580250 7.773310 2.869360 4.832234 6.705467 26 C 3.969623 4.256906 4.434581 11.373158 4.567140 27 C 4.312673 4.309181 5.217366 11.586837 4.640880 28 C 5.377032 4.839428 6.565845 12.915728 5.455323 29 C 6.069544 5.299620 7.224101 13.979019 6.134907 30 C 5.831255 5.253281 6.684088 13.810293 6.078603 31 C 4.848592 4.749855 5.348262 12.569626 5.342715 32 H 2.099577 2.151986 6.398123 9.764625 1.080719 33 H 3.230004 2.150677 6.133196 12.301227 3.149908 34 H 3.211038 4.971264 1.980658 8.182126 4.332994 35 H 5.108512 6.102238 3.321219 10.943793 6.143110 36 H 6.971888 8.971971 3.350852 7.706126 8.278074 37 H 6.975619 9.170271 4.068834 5.637080 8.198653 38 H 8.161101 10.398723 5.836392 3.487354 9.230230 39 H 6.662899 8.734999 4.893383 3.488284 7.541002 40 H 5.157591 7.243240 2.520720 5.648095 6.253219 41 H 4.111626 4.389527 4.986049 10.811000 4.449072 42 H 7.006147 6.006459 8.299225 14.989423 6.942938 43 H 6.628009 5.931862 7.431490 14.702411 6.852210 44 H 3.263929 3.971580 4.035152 10.905867 4.128779 45 H 2.520535 4.196359 2.732932 9.136616 3.755407 46 H 5.582469 6.869948 2.968770 9.613746 6.583302 47 H 6.623251 7.853285 3.464880 10.531760 7.699151 48 H 6.029782 6.830699 4.169729 11.309434 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914086 2.550984 1.534589 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216149 4.762591 4.810857 3.914174 4.677961 18 C 6.679935 4.355455 4.268884 3.669824 4.344526 19 C 10.412387 8.933002 8.937474 8.922833 9.255399 20 C 7.406587 5.333714 5.287480 4.936684 5.475804 21 C 8.395571 6.366463 6.524369 6.143406 6.765582 22 C 9.282163 7.446355 7.594299 7.342913 7.879948 23 C 9.283166 7.636334 7.628854 7.537186 7.918831 24 C 8.400479 6.804212 6.608348 6.600208 6.859830 25 C 7.416321 5.607101 5.351335 5.237281 5.549151 26 C 3.205054 2.506499 1.523988 2.531164 3.006681 27 C 3.591345 3.568493 2.536906 3.623828 3.675712 28 C 4.220114 4.698522 3.806954 4.769013 4.684297 29 C 4.521518 5.054151 4.348047 5.121370 5.137967 30 C 4.215630 4.367803 3.843125 4.414513 4.680406 31 C 3.560060 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536848 4.810824 5.839703 34 H 4.344981 2.644026 1.931055 2.511134 3.073752 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138855 5.719253 5.868839 4.950112 5.679090 37 H 8.631062 6.513483 6.807156 6.304110 7.042809 38 H 10.121047 8.305997 8.554361 8.274367 8.861081 39 H 8.655290 7.268837 6.957655 7.080556 7.202565 40 H 6.862990 5.126725 4.639466 4.612944 4.771930 41 H 3.903429 3.820202 2.739498 3.875165 3.819334 42 H 5.345159 6.099149 5.430978 6.173195 6.107122 43 H 4.869477 5.044342 4.688180 5.085113 5.397607 44 H 2.736872 1.091228 2.188882 2.811073 4.234808 45 H 3.312194 1.091452 2.178620 2.765185 4.188676 46 H 6.000135 4.197924 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236408 5.759129 10.320600 6.778019 27 C 4.886954 7.253012 6.586175 10.598134 7.418829 28 C 6.137007 8.538147 7.936203 11.945574 8.800207 29 C 6.574823 8.974277 8.560965 12.969356 9.574441 30 C 5.854366 8.178983 7.946970 12.751146 9.092722 31 C 4.506406 6.813604 6.585583 11.491130 7.752203 32 H 6.800953 8.037814 7.141584 9.013301 7.249221 33 H 5.688452 7.594463 7.199037 11.309663 8.077188 34 H 2.491259 4.247045 3.231132 7.128116 3.831410 35 H 2.120782 4.258904 4.328620 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776132 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865979 6.985615 42 H 7.639988 10.041027 9.639103 13.994541 10.647897 43 H 6.488039 8.719375 8.630782 13.625213 9.850585 44 H 3.343504 5.070261 4.941662 9.816803 6.063077 45 H 2.571178 3.923013 3.505251 8.052805 4.428910 46 H 2.756832 4.791365 4.174461 8.554545 5.069095 47 H 2.695187 4.494776 4.396066 9.427280 5.581516 48 H 3.437663 5.711762 5.399375 10.229851 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038551 9.087104 9.049366 7.956402 6.741338 27 C 8.739951 9.658230 9.424156 8.217688 7.125133 28 C 10.121848 11.044149 10.792493 9.567727 8.495595 29 C 10.855157 11.876522 11.753643 10.587225 9.434981 30 C 10.305356 11.424060 11.462446 10.392182 9.154362 31 C 8.942299 10.082115 10.176086 9.154724 7.887649 32 H 8.048621 8.503674 8.213269 7.426125 6.909721 33 H 9.089037 10.063270 10.127681 9.232952 8.166683 34 H 5.156346 6.042673 5.873914 4.757740 3.575204 35 H 6.798049 8.069636 8.394676 7.545851 6.169769 36 H 2.924917 4.245388 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131640 8.763877 7.502321 6.511003 42 H 11.934485 12.946268 12.797305 11.611534 10.479492 43 H 11.012995 12.183748 12.307874 11.286781 10.016957 44 H 7.009460 8.170192 8.489747 7.732933 6.498155 45 H 5.364068 6.455497 6.741280 6.028890 4.846351 46 H 6.425910 7.411603 7.280957 6.125809 4.894375 47 H 6.780942 7.934583 8.076264 7.110969 5.798699 48 H 7.825980 8.926867 8.916400 7.805808 6.523930 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465457 6.248039 7.018915 7.073684 33 H 3.043391 3.535414 3.903451 3.882107 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287448 8.326986 9.605657 10.008379 9.166600 37 H 8.326551 9.166711 10.530608 11.147785 10.474275 38 H 10.060948 10.677074 12.063201 12.864152 12.365073 39 H 8.193276 8.272388 9.574378 10.688337 10.633543 40 H 5.932008 6.200015 7.550981 8.542351 8.354825 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471216 5.688318 6.113556 5.417250 46 H 3.347708 3.694710 4.801068 5.517389 5.290655 47 H 4.007777 4.731275 5.657181 5.990693 5.435995 48 H 2.667941 3.178249 3.939112 4.281681 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378857 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961657 4.921649 0.000000 35 H 2.796338 7.125308 4.721919 3.516440 0.000000 36 H 7.805347 8.858852 8.519243 5.287656 5.201735 37 H 9.092716 8.513571 9.254382 5.685307 6.805145 38 H 11.009553 9.271953 10.903649 7.066654 8.938742 39 H 9.468676 7.461677 9.518561 5.038134 8.088732 40 H 7.144354 6.516204 7.579574 2.784532 5.628418 41 H 3.371822 5.125759 4.123358 3.185477 4.516191 42 H 3.388289 7.777654 4.644112 6.937029 6.028226 43 H 2.134511 7.867196 3.944006 6.556891 4.533773 44 H 2.798983 5.164916 2.695697 3.630441 2.580867 45 H 4.098877 4.603508 3.799224 2.525207 3.094373 46 H 4.288895 7.318328 6.175752 2.625893 3.062902 47 H 4.442379 8.544993 6.759645 3.896206 2.514975 48 H 3.112245 7.776654 5.646726 3.726859 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258020 8.867474 10.173475 7.452282 5.538348 42 H 11.070586 12.230873 13.938226 11.673674 9.567548 43 H 9.655073 11.096172 13.091515 11.582427 9.261762 44 H 5.956418 7.008743 8.972745 8.261420 6.070508 45 H 4.828877 5.473644 7.276916 6.600801 4.537955 46 H 5.804510 6.861502 8.438871 6.353973 4.009656 47 H 5.388477 6.969277 8.867968 7.527742 5.133109 48 H 6.710676 8.105677 9.918611 8.071412 5.681070 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523197 6.480487 6.127446 4.755515 4.377116 47 H 4.896288 6.911275 6.020661 4.916139 4.848291 48 H 3.518214 5.184320 4.622890 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995108944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000026 -0.000015 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2794 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 -0.000003033 -0.000001309 2 9 -0.000001002 -0.000001325 -0.000000269 3 9 0.000001074 0.000003016 0.000000950 4 8 0.000000438 0.000000882 0.000000308 5 7 -0.000002084 0.000000861 0.000000792 6 7 -0.000002008 0.000001385 0.000001370 7 7 -0.000003180 0.000002196 0.000001710 8 7 0.000000663 -0.000001058 -0.000000551 9 7 0.000001285 0.000001183 0.000000157 10 6 -0.000002654 0.000002265 0.000001772 11 6 -0.000002521 0.000001348 0.000001238 12 6 -0.000001453 -0.000000366 0.000000279 13 6 -0.000000068 -0.000000017 0.000000081 14 6 0.000000615 -0.000001154 -0.000000616 15 6 0.000001879 -0.000000886 -0.000000942 16 6 0.000000240 -0.000001403 -0.000000845 17 6 0.000000188 -0.000002678 -0.000001159 18 6 0.000000447 -0.000001583 -0.000000710 19 6 0.000001133 0.000000775 -0.000000019 20 6 0.000000573 -0.000000950 -0.000000579 21 6 0.000000195 -0.000001480 -0.000000725 22 6 0.000000298 -0.000000911 -0.000000486 23 6 0.000000941 0.000000155 -0.000000190 24 6 0.000001357 0.000000724 -0.000000208 25 6 0.000001242 0.000000109 -0.000000264 26 6 0.000000022 0.000000437 0.000000112 27 6 0.000000530 0.000001540 0.000000486 28 6 0.000000587 0.000001914 0.000000644 29 6 0.000000107 0.000001268 0.000000493 30 6 -0.000000423 0.000000135 0.000000173 31 6 -0.000000466 -0.000000274 0.000000007 32 1 -0.000002868 0.000002997 0.000002105 33 1 -0.000002568 0.000000834 0.000001195 34 1 0.000000499 0.000000591 0.000000072 35 1 0.000000140 -0.000001790 -0.000000787 36 1 0.000000018 -0.000003416 -0.000001427 37 1 -0.000000303 -0.000002349 -0.000000888 38 1 0.000000012 -0.000001359 -0.000000569 39 1 0.000001865 0.000001552 0.000000126 40 1 0.000001556 0.000000550 -0.000000219 41 1 0.000000880 0.000002119 0.000000623 42 1 0.000000169 0.000001588 0.000000617 43 1 -0.000000814 -0.000000432 0.000000052 44 1 -0.000001894 -0.000000934 0.000000180 45 1 -0.000001527 -0.000000584 0.000000206 46 1 0.000002331 -0.000000181 -0.000000758 47 1 0.000002374 -0.000001642 -0.000001382 48 1 0.000002021 -0.000000619 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 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 0.000000221 RMS 0.000000047 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -3.64D-12 DEPred=-7.69D-11 R= 4.73D-02 Trust test= 4.73D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.73588739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74276 0.25724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -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 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.329032D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.946483 6.664013 2 9 0 -2.012780 10.802643 2.890071 3 9 0 2.348975 9.531843 -0.058562 4 8 0 1.107077 8.410633 4.440553 5 7 0 1.134668 11.169471 5.058021 6 7 0 2.181913 10.899851 5.862987 7 7 0 2.704198 12.552613 4.414234 8 7 0 -0.482830 7.355924 6.490468 9 7 0 3.712411 4.226379 12.040534 10 6 0 3.095885 11.753414 5.441927 11 6 0 1.464753 12.150876 4.199218 12 6 0 -0.086657 10.392500 5.137518 13 6 0 -0.045098 9.172602 4.181971 14 6 0 -1.330102 8.307382 4.365559 15 6 0 -1.303048 7.078784 3.446439 16 6 0 -1.462956 7.860288 5.798197 17 6 0 -2.194789 7.255420 8.035224 18 6 0 -0.875936 7.013133 7.769418 19 6 0 2.938024 4.699533 11.321380 20 6 0 0.107560 6.424896 8.696865 21 6 0 -0.142913 6.372977 10.074332 22 6 0 0.779647 5.805082 10.938672 23 6 0 1.975815 5.286799 10.428243 24 6 0 2.242448 5.340877 9.055918 25 6 0 1.310278 5.907856 8.199586 26 6 0 0.060302 9.664762 2.743496 27 6 0 1.174484 9.354232 1.964874 28 6 0 1.264598 9.844099 0.671033 29 6 0 0.284933 10.642506 0.103249 30 6 0 -0.831516 10.958384 0.871059 31 6 0 -0.921439 10.467673 2.162817 32 1 0 4.075758 11.805701 5.894771 33 1 0 0.778496 12.534901 3.456755 34 1 0 0.975847 7.977029 5.303243 35 1 0 -2.195570 8.927428 4.118254 36 1 0 -2.751345 7.050655 8.937683 37 1 0 -1.056983 6.793811 10.479175 38 1 0 0.584519 5.768008 12.004337 39 1 0 3.171512 4.938038 8.668725 40 1 0 1.505948 5.947292 7.134319 41 1 0 1.965211 8.737788 2.372429 42 1 0 0.398068 11.004590 -0.911451 43 1 0 -1.631132 11.579065 0.484342 44 1 0 -0.934591 11.038101 4.903027 45 1 0 -0.171753 10.052250 6.171082 46 1 0 -0.414849 6.478785 3.655058 47 1 0 -2.190674 6.464221 3.610628 48 1 0 -1.282599 7.385432 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827366 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661096 4.226016 4.800152 0.000000 5 N 5.455165 3.839401 5.507793 2.827227 0.000000 6 N 5.986277 5.142288 6.079810 3.061829 1.348105 7 N 7.641765 5.256934 5.408987 4.439312 2.188829 8 N 2.555538 5.213778 7.459459 2.800423 4.383074 9 N 9.343930 12.639464 13.281379 9.058447 10.178741 10 C 7.259332 5.789161 5.979015 4.016502 2.082005 11 C 6.584702 3.952826 5.076403 3.765049 1.345234 12 C 4.072751 2.988174 5.802782 2.416311 1.449703 13 C 4.022291 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723112 3.831500 5.624927 2.927590 5.027263 16 C 1.734242 4.173363 7.185161 2.958233 4.271557 17 C 1.717015 6.252082 9.557054 5.015825 5.938756 18 C 2.539577 6.281786 8.832962 4.119064 5.354376 19 C 8.188857 11.525857 12.377450 8.029347 9.183782 20 C 3.984578 7.574918 9.556912 4.801914 6.066888 21 C 4.696789 8.644765 10.902453 6.119966 7.057049 22 C 6.071795 9.876904 11.717111 7.008684 7.967732 23 C 6.755482 10.156647 11.319573 6.809220 8.009534 24 C 6.293524 9.271220 10.032412 5.658097 7.154220 25 C 4.977551 7.949378 9.077950 4.520566 6.130649 26 C 5.240619 2.369373 3.620390 2.355542 2.962336 27 C 6.417440 3.621123 2.346331 2.650266 3.586675 28 C 7.575649 4.072362 1.343759 4.035953 4.584665 29 C 7.801416 3.615453 2.349474 4.946654 5.054653 30 C 6.868308 2.344365 3.607595 4.794837 4.630452 31 C 5.548484 1.353561 4.062746 3.678909 3.619710 32 H 8.064197 6.863282 6.602605 4.738598 3.123292 33 H 6.733489 3.333627 4.882849 4.252695 2.134318 34 H 4.167515 4.768584 5.749077 0.974407 3.205783 35 H 2.834130 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155173 10.634941 6.079567 6.864220 37 H 4.417863 8.635902 11.407948 6.615303 7.303331 38 H 6.771310 10.731420 12.759048 8.029157 8.816449 39 H 7.120637 9.729508 9.896724 5.847927 7.484428 40 H 4.918397 7.346395 8.080670 3.671991 5.632052 41 H 6.582737 4.511761 2.586023 2.262866 3.716892 42 H 8.833875 4.506055 2.588908 5.989595 6.017006 43 H 7.290968 2.556563 4.508561 5.760934 5.360594 44 H 4.095626 2.295632 6.137425 3.359446 2.079210 45 H 3.531152 3.836340 6.740427 2.706482 2.047882 46 H 4.207338 4.672723 5.545346 2.581724 5.135352 47 H 3.480942 4.401449 6.594064 3.918221 5.940726 48 H 4.619042 3.528791 4.881745 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478170 6.439990 0.000000 9 N 9.221699 11.335922 7.628718 0.000000 10 C 1.319547 1.359518 5.765809 10.028857 0.000000 11 C 2.201706 1.320549 5.659900 11.372592 2.088753 12 C 2.435184 3.602513 3.347868 10.005279 3.474669 13 C 3.281582 4.363147 2.970031 10.017036 4.256037 14 C 4.614915 5.856615 2.477575 10.049217 5.711660 15 C 5.708345 6.852551 3.164755 10.351304 6.721960 16 C 4.746389 6.426386 1.301641 8.885747 6.005530 17 C 6.095574 8.072912 2.308068 7.753232 7.412717 18 C 5.300142 7.400031 1.381214 6.860128 6.607787 19 C 8.295161 10.461080 6.488171 1.157900 9.184232 20 C 5.688500 7.914062 2.466488 5.385959 6.922269 21 C 6.605515 8.850461 3.731730 4.830875 7.803723 22 C 7.327045 9.581302 4.877035 3.508207 8.423883 23 C 7.238121 9.459963 5.082548 2.596101 8.242270 24 C 6.410980 8.588806 4.250775 3.508679 7.410123 25 C 5.580274 7.773332 2.869360 4.832234 6.705492 26 C 3.969622 4.256904 4.434582 11.373162 4.567139 27 C 4.312672 4.309181 5.217368 11.586841 4.640879 28 C 5.377031 4.839427 6.565846 12.915731 5.455321 29 C 6.069543 5.299618 7.224102 13.979023 6.134905 30 C 5.831254 5.253278 6.684089 13.810298 6.078600 31 C 4.848591 4.749853 5.348263 12.569630 5.342713 32 H 2.099577 2.151986 6.398133 9.764658 1.080719 33 H 3.230004 2.150677 6.133202 12.301247 3.149908 34 H 3.211043 4.971268 1.980660 8.182129 4.332999 35 H 5.108513 6.102237 3.321219 10.943794 6.143110 36 H 6.971880 8.971961 3.350852 7.706126 8.278065 37 H 6.975616 9.170268 4.068834 5.637080 8.198650 38 H 8.161107 10.398730 5.836392 3.487354 9.230237 39 H 6.662933 8.735034 4.893383 3.488284 7.541041 40 H 5.157621 7.243268 2.520719 5.648094 6.253250 41 H 4.111626 4.389528 4.986050 10.811002 4.449071 42 H 7.006146 6.006457 8.299225 14.989427 6.942935 43 H 6.628007 5.931858 7.431491 14.702416 6.852207 44 H 3.263929 3.971581 4.035155 10.905878 4.128779 45 H 2.520535 4.196359 2.732938 9.136628 3.755407 46 H 5.582468 6.869949 2.968761 9.613731 6.583302 47 H 6.623251 7.853285 3.464873 10.531746 7.699151 48 H 6.029781 6.830698 4.169724 11.309422 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956821 2.518863 1.506650 2.483361 17 C 7.216141 4.762583 4.810854 3.914174 4.677964 18 C 6.679937 4.355455 4.268884 3.669824 4.344523 19 C 10.412407 8.933013 8.937478 8.922831 9.255388 20 C 7.406595 5.333719 5.287481 4.936683 5.475797 21 C 8.395574 6.366464 6.524368 6.143406 6.765577 22 C 9.282171 7.446359 7.594300 7.342912 7.879941 23 C 9.283183 7.636344 7.628858 7.537185 7.918822 24 C 8.400501 6.804225 6.608354 6.600207 6.859818 25 C 7.416340 5.607113 5.351340 5.237280 5.549140 26 C 3.205054 2.506499 1.523988 2.531164 3.006681 27 C 3.591347 3.568494 2.536906 3.623828 3.675712 28 C 4.220115 4.698523 3.806954 4.769013 4.684298 29 C 4.521518 5.054152 4.348048 5.121370 5.137968 30 C 4.215629 4.367803 3.843125 4.414513 4.680408 31 C 3.560058 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181539 6.618161 7.567670 33 H 1.081516 2.857155 3.536849 4.810824 5.839704 34 H 4.344986 2.644027 1.931055 2.511132 3.073748 35 H 4.878026 2.762761 2.165340 1.093001 2.159957 36 H 8.138844 5.719243 5.868835 4.950113 5.679094 37 H 8.631058 6.513479 6.807154 6.304110 7.042807 38 H 10.121052 8.305999 8.554361 8.274366 8.861075 39 H 8.655319 7.268854 6.957663 7.080554 7.202551 40 H 6.863014 5.126741 4.639474 4.612942 4.771916 41 H 3.903432 3.820202 2.739498 3.875165 3.819334 42 H 5.345159 6.099150 5.430978 6.173194 6.107123 43 H 4.869475 5.044342 4.688180 5.085113 5.397609 44 H 2.736872 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000136 4.197924 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721252 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236406 5.759129 10.320604 6.778021 27 C 4.886954 7.253011 6.586175 10.598137 7.418830 28 C 6.137007 8.538146 7.936203 11.945576 8.800208 29 C 6.574822 8.974275 8.560965 12.969360 9.574442 30 C 5.854365 8.178980 7.946970 12.751150 9.092723 31 C 4.506404 6.813601 6.585582 11.491134 7.752204 32 H 6.800953 8.037808 7.141589 9.013332 7.249234 33 H 5.688450 7.594454 7.199037 11.309681 8.077195 34 H 2.491258 4.247043 3.231132 7.128119 3.831411 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338300 9.865981 6.985616 42 H 7.639988 10.041025 9.639103 13.994544 10.647898 43 H 6.488038 8.719372 8.630782 13.625217 9.850586 44 H 3.343500 5.070250 4.941660 9.816814 6.063080 45 H 2.571176 3.923004 3.505251 8.052817 4.428916 46 H 2.756832 4.791368 4.174457 8.554530 5.069087 47 H 2.695187 4.494782 4.396063 9.427267 5.581508 48 H 3.437663 5.711765 5.399373 10.229840 6.521311 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038551 9.087105 9.049369 7.956407 6.741342 27 C 8.739950 9.658230 9.424159 8.217693 7.125138 28 C 10.121848 11.044149 10.792496 9.567732 8.495599 29 C 10.855157 11.876523 11.753646 10.587229 9.434984 30 C 10.305356 11.424061 11.462449 10.392187 9.154366 31 C 8.942299 10.082116 10.176090 9.154728 7.887653 32 H 8.048628 8.503688 8.213295 7.426158 6.909749 33 H 9.089039 10.063277 10.127695 9.232972 8.166699 34 H 5.156345 6.042673 5.873917 4.757745 3.575209 35 H 6.798050 8.069637 8.394676 7.545851 6.169769 36 H 2.924917 4.245387 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328014 9.131639 8.763879 7.502325 6.511007 42 H 11.934484 12.946269 12.797307 11.611538 10.479495 43 H 11.012995 12.183749 12.307878 11.286785 10.016961 44 H 7.009460 8.170195 8.489755 7.732944 6.498165 45 H 5.364070 6.455502 6.741290 6.028904 4.846364 46 H 6.425903 7.411594 7.280944 6.125794 4.894360 47 H 6.780938 7.934576 8.076251 7.110953 5.798685 48 H 7.825976 8.926861 8.916390 7.805796 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535164 5.465455 6.248036 7.018911 7.073681 33 H 3.043392 3.535417 3.903454 3.882109 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287445 8.326984 9.605656 10.008377 9.166597 37 H 8.326549 9.166708 10.530605 11.147782 10.474273 38 H 10.060948 10.677073 12.063201 12.864152 12.365073 39 H 8.193283 8.272394 9.574384 10.688343 10.633550 40 H 5.932014 6.200021 7.550987 8.542357 8.354830 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347710 3.694712 4.801071 5.517392 5.290658 47 H 4.007777 4.731274 5.657181 5.990693 5.435996 48 H 2.667942 3.178248 3.939111 4.281683 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961662 4.921653 0.000000 35 H 2.796337 7.125308 4.721918 3.516439 0.000000 36 H 7.805343 8.858844 8.519232 5.287654 5.201735 37 H 9.092714 8.513568 9.254377 5.685304 6.805147 38 H 11.009554 9.271963 10.903653 7.066652 8.938743 39 H 9.468682 7.461721 9.518586 5.038142 8.088732 40 H 7.144360 6.516238 7.579594 2.784542 5.628418 41 H 3.371822 5.125758 4.123363 3.185478 4.516189 42 H 3.388289 7.777650 4.644114 6.937029 6.028225 43 H 2.134511 7.867192 3.944004 6.556891 4.533772 44 H 2.798985 5.164916 2.695697 3.630442 2.580867 45 H 4.098877 4.603508 3.799224 2.525208 3.094376 46 H 4.288898 7.318327 6.175754 2.625888 3.062902 47 H 4.442380 8.544993 6.759645 3.896202 2.514975 48 H 3.112247 7.776652 5.646728 3.726855 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305002 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867471 10.173473 7.452288 5.538355 42 H 11.070584 12.230871 13.938226 11.673680 9.567553 43 H 9.655068 11.096171 13.091516 11.582433 9.261767 44 H 5.956405 7.008738 8.972746 8.261436 6.070520 45 H 4.828866 5.473639 7.276919 6.600818 4.537971 46 H 5.804513 6.861498 8.438863 6.353955 4.009639 47 H 5.388485 6.969277 8.867963 7.527723 5.133091 48 H 6.710680 8.105675 9.918606 8.071398 5.681057 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480490 6.127450 4.755515 4.377114 47 H 4.896287 6.911276 6.020663 4.916138 4.848291 48 H 3.518211 5.184322 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993580998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000011 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3479 3340. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3566 3373. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000126 -0.000003076 -0.000001311 2 9 -0.000000991 -0.000001330 -0.000000270 3 9 0.000001096 0.000002996 0.000000932 4 8 0.000000454 0.000000868 0.000000201 5 7 -0.000002132 0.000000823 0.000000915 6 7 -0.000002029 0.000001359 0.000001213 7 7 -0.000003016 0.000002187 0.000001810 8 7 0.000000664 -0.000000836 -0.000000575 9 7 0.000001297 0.000001239 0.000000166 10 6 -0.000002690 0.000002345 0.000001737 11 6 -0.000002502 0.000001254 0.000001244 12 6 -0.000001494 -0.000000330 0.000000308 13 6 -0.000000091 0.000000040 0.000000030 14 6 0.000000575 -0.000001130 -0.000000602 15 6 0.000001914 -0.000000857 -0.000000905 16 6 0.000000333 -0.000001574 -0.000000830 17 6 0.000000096 -0.000002748 -0.000001219 18 6 0.000000413 -0.000001578 -0.000000734 19 6 0.000000975 0.000000816 -0.000000163 20 6 0.000000615 -0.000000973 -0.000000578 21 6 0.000000176 -0.000001540 -0.000000643 22 6 0.000000484 -0.000001029 -0.000000549 23 6 0.000000989 0.000000153 -0.000000156 24 6 0.000001388 0.000000726 0.000000049 25 6 0.000001268 0.000000131 -0.000000285 26 6 0.000000004 0.000000425 0.000000202 27 6 0.000000541 0.000001529 0.000000473 28 6 0.000000554 0.000001928 0.000000675 29 6 0.000000114 0.000001251 0.000000487 30 6 -0.000000406 0.000000146 0.000000174 31 6 -0.000000470 -0.000000230 0.000000054 32 1 -0.000002886 0.000002998 0.000002092 33 1 -0.000002639 0.000000845 0.000001130 34 1 0.000000517 0.000000571 0.000000101 35 1 0.000000133 -0.000001771 -0.000000790 36 1 0.000000017 -0.000003417 -0.000001435 37 1 -0.000000339 -0.000002375 -0.000000910 38 1 -0.000000008 -0.000001374 -0.000000606 39 1 0.000001842 0.000001616 0.000000125 40 1 0.000001552 0.000000588 -0.000000236 41 1 0.000000897 0.000002090 0.000000619 42 1 0.000000165 0.000001591 0.000000625 43 1 -0.000000796 -0.000000425 0.000000055 44 1 -0.000001886 -0.000000905 0.000000152 45 1 -0.000001512 -0.000000581 0.000000202 46 1 0.000002325 -0.000000186 -0.000000759 47 1 0.000002351 -0.000001654 -0.000001378 48 1 0.000002012 -0.000000599 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001287 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 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.23D-11 DEPred=-8.33D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.00249788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 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2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 0.00000 0.00000 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-3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D12 -3.07900 0.00000 0.00000 -0.00000 -0.00000 -3.07900 D13 0.07113 0.00000 0.00000 -0.00000 -0.00000 0.07113 D14 -1.57313 0.00000 0.00000 -0.00000 -0.00000 -1.57313 D15 2.57187 0.00000 0.00000 -0.00000 -0.00000 2.57187 D16 0.51913 0.00000 0.00000 -0.00000 -0.00000 0.51913 D17 1.49140 -0.00000 0.00000 -0.00000 -0.00000 1.49139 D18 -0.64680 0.00000 0.00000 -0.00000 -0.00000 -0.64680 D19 -2.69953 -0.00000 0.00000 -0.00000 -0.00000 -2.69953 D20 -0.00320 -0.00000 0.00000 -0.00000 -0.00000 -0.00320 D21 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00516 0.00000 0.00000 -0.00000 -0.00000 0.00516 D25 3.13778 0.00000 0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12768 0.00000 0.00000 0.00001 0.00001 -3.12767 D28 0.01257 0.00000 0.00000 0.00000 0.00000 0.01257 D29 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D30 0.94666 0.00000 0.00000 -0.00000 -0.00000 0.94665 D31 3.07382 -0.00000 0.00000 -0.00000 -0.00000 3.07381 D32 -1.09377 0.00000 0.00000 -0.00000 -0.00000 -1.09377 D33 3.06752 -0.00000 0.00000 -0.00000 -0.00000 3.06751 D34 -1.08851 -0.00000 0.00000 -0.00000 -0.00000 -1.08851 D35 1.02709 -0.00000 0.00000 -0.00000 -0.00000 1.02709 D36 -1.11051 0.00000 0.00000 -0.00000 -0.00000 -1.11051 D37 1.01665 0.00000 0.00000 -0.00000 -0.00000 1.01665 D38 3.13225 0.00000 0.00000 -0.00000 -0.00000 3.13225 D39 -1.00917 0.00000 0.00000 -0.00000 -0.00000 -1.00918 D40 1.11391 0.00000 0.00000 -0.00000 -0.00000 1.11390 D41 -3.10454 0.00000 0.00000 -0.00000 -0.00000 -3.10455 D42 -3.12507 0.00000 0.00000 -0.00001 -0.00001 -3.12507 D43 -1.00199 -0.00000 0.00000 -0.00001 -0.00001 -1.00200 D44 1.06275 0.00000 0.00000 -0.00001 -0.00001 1.06274 D45 1.05377 0.00000 0.00000 -0.00001 -0.00001 1.05377 D46 -3.10633 -0.00000 0.00000 -0.00001 -0.00001 -3.10634 D47 -1.04160 0.00000 0.00000 -0.00000 -0.00000 -1.04160 D48 -0.02128 0.00000 0.00000 0.00000 0.00000 -0.02128 D49 -3.13104 0.00000 0.00000 -0.00000 -0.00000 -3.13104 D50 2.04774 -0.00000 0.00000 0.00000 0.00000 2.04774 D51 -1.06202 -0.00000 0.00000 -0.00000 -0.00000 -1.06202 D52 -2.12329 0.00000 0.00000 -0.00000 -0.00000 -2.12329 D53 1.05013 0.00000 0.00000 -0.00000 -0.00000 1.05013 D54 1.01279 0.00000 0.00000 -0.00000 -0.00000 1.01279 D55 3.10674 0.00000 0.00000 -0.00000 -0.00000 3.10674 D56 -1.08285 0.00000 0.00000 -0.00000 -0.00000 -1.08285 D57 -1.11998 -0.00000 0.00000 -0.00001 -0.00001 -1.11999 D58 0.97397 -0.00000 0.00000 -0.00001 -0.00001 0.97396 D59 3.06757 -0.00000 0.00000 -0.00001 -0.00001 3.06756 D60 3.09453 0.00000 0.00000 -0.00000 -0.00000 3.09452 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99889 0.00000 0.00000 -0.00000 -0.00000 0.99889 D63 2.35127 0.00000 0.00000 0.00004 0.00004 2.35131 D64 -0.81263 0.00000 0.00000 0.00003 0.00003 -0.81259 D65 -1.79282 0.00000 0.00000 0.00004 0.00004 -1.79278 D66 1.32647 0.00000 0.00000 0.00004 0.00004 1.32651 D67 0.28826 0.00000 0.00000 0.00004 0.00004 0.28830 D68 -2.87564 0.00000 0.00000 0.00003 0.00003 -2.87561 D69 -0.01257 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D70 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D71 3.10487 0.00000 0.00000 0.00000 0.00000 3.10488 D72 -0.02267 -0.00000 0.00000 -0.00000 -0.00000 -0.02267 D73 2.86111 0.00000 0.00000 0.00001 0.00001 2.86111 D74 -0.28169 0.00000 0.00000 0.00001 0.00001 -0.28169 D75 -0.29520 0.00000 0.00000 0.00001 0.00001 -0.29519 D76 2.84518 0.00000 0.00000 0.00001 0.00001 2.84519 D77 3.12897 0.00000 0.00000 0.00000 0.00000 3.12897 D78 -0.03106 0.00000 0.00000 0.00000 0.00000 -0.03105 D79 -0.01143 0.00000 0.00000 0.00000 0.00000 -0.01142 D80 3.11174 0.00000 0.00000 0.00000 0.00000 3.11174 D81 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D82 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D83 0.00801 -0.00000 0.00000 -0.00000 -0.00000 0.00801 D84 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D85 0.00695 0.00000 0.00000 -0.00000 -0.00000 0.00695 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 -0.00000 -0.00000 -3.11641 D88 0.01593 0.00000 0.00000 -0.00000 -0.00000 0.01593 D89 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D91 0.00641 -0.00000 0.00000 -0.00000 -0.00000 0.00641 D92 -3.13137 -0.00000 0.00000 -0.00000 -0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 -0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 -0.00000 0.00000 0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.852141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963153 7.946430 6.663996 2 9 0 -2.012773 10.802663 2.890082 3 9 0 2.348960 9.531832 -0.058569 4 8 0 1.107066 8.410615 4.440543 5 7 0 1.134688 11.169448 5.058026 6 7 0 2.181932 10.899814 5.862990 7 7 0 2.704234 12.552574 4.414241 8 7 0 -0.482835 7.355934 6.490468 9 7 0 3.712435 4.226451 12.040548 10 6 0 3.095912 11.753368 5.441931 11 6 0 1.464784 12.150852 4.199225 12 6 0 -0.086645 10.392491 5.137522 13 6 0 -0.045102 9.172596 4.181970 14 6 0 -1.330114 8.307389 4.365559 15 6 0 -1.303080 7.078799 3.446428 16 6 0 -1.462966 7.860282 5.798193 17 6 0 -2.194807 7.255370 8.035207 18 6 0 -0.875945 7.013119 7.769411 19 6 0 2.938041 4.699590 11.321390 20 6 0 0.107557 6.424899 8.696863 21 6 0 -0.142933 6.372950 10.074325 22 6 0 0.779633 5.805073 10.938669 23 6 0 1.975826 5.286837 10.428249 24 6 0 2.242475 5.340944 9.055928 25 6 0 1.310299 5.907906 8.199593 26 6 0 0.060298 9.664762 2.743497 27 6 0 1.174473 9.354224 1.964870 28 6 0 1.264588 9.844096 0.671031 29 6 0 0.284930 10.642516 0.103253 30 6 0 -0.831513 10.958401 0.871069 31 6 0 -0.921437 10.467685 2.162824 32 1 0 4.075786 11.805643 5.894775 33 1 0 0.778529 12.534887 3.456764 34 1 0 0.975840 7.977018 5.303238 35 1 0 -2.195577 8.927446 4.118265 36 1 0 -2.751367 7.050583 8.937657 37 1 0 -1.057023 6.793748 10.479163 38 1 0 0.584492 5.767976 12.004331 39 1 0 3.171558 4.938142 8.668742 40 1 0 1.505983 5.947364 7.134328 41 1 0 1.965196 8.737771 2.372420 42 1 0 0.398066 11.004603 -0.911445 43 1 0 -1.631125 11.579092 0.484356 44 1 0 -0.934572 11.038102 4.903037 45 1 0 -0.171743 10.052238 6.171085 46 1 0 -0.414884 6.478791 3.655032 47 1 0 -2.190709 6.464241 3.610620 48 1 0 -1.282640 7.385456 2.398260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827392 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661105 4.226017 4.800150 0.000000 5 N 5.455207 3.839404 5.507793 2.827226 0.000000 6 N 5.986317 5.142292 6.079813 3.061829 1.348105 7 N 7.641809 5.256939 5.408986 4.439309 2.188829 8 N 2.555538 5.213773 7.459456 2.800416 4.383054 9 N 9.343930 12.639446 13.281368 9.058435 10.178683 10 C 7.259373 5.789166 5.979018 4.016501 2.082005 11 C 6.584746 3.952831 5.076401 3.765045 1.345234 12 C 4.072792 2.988176 5.802781 2.416311 1.449702 13 C 4.022307 2.863184 4.882905 1.405336 2.479273 14 C 2.842521 2.978162 5.882835 2.440518 3.840071 15 C 3.723087 3.831495 5.624924 2.927594 5.027263 16 C 1.734243 4.173368 7.185160 2.958234 4.271561 17 C 1.717015 6.252098 9.557055 5.015831 5.938784 18 C 2.539577 6.281789 8.832961 4.119064 5.354375 19 C 8.188858 11.525842 12.377441 8.029336 9.183729 20 C 3.984579 7.574914 9.556908 4.801910 6.066867 21 C 4.696789 8.644768 10.902458 6.119973 7.057050 22 C 6.071794 9.876902 11.717114 7.008687 7.967719 23 C 6.755483 10.156634 11.319565 6.809211 8.009489 24 C 6.293526 9.271201 10.032394 5.658075 7.154151 25 C 4.977553 7.949362 9.077934 4.520543 6.130588 26 C 5.240633 2.369373 3.620390 2.355541 2.962337 27 C 6.417447 3.621123 2.346331 2.650264 3.586675 28 C 7.575656 4.072363 1.343759 4.035951 4.584666 29 C 7.801428 3.615453 2.349474 4.946653 5.054654 30 C 6.868324 2.344364 3.607595 4.794836 4.630454 31 C 5.548503 1.353561 4.062746 3.678909 3.619712 32 H 8.064236 6.863287 6.602609 4.738597 3.123292 33 H 6.733533 3.333631 4.882843 4.252690 2.134318 34 H 4.167525 4.768584 5.749076 0.974407 3.205772 35 H 2.834134 2.249064 6.201939 3.358337 4.123153 36 H 2.452943 7.155193 10.634943 6.079575 6.864256 37 H 4.417862 8.635914 11.407962 6.615320 7.303360 38 H 6.771309 10.731421 12.759056 8.029166 8.816449 39 H 7.120638 9.729482 9.896697 5.847894 7.484336 40 H 4.918400 7.346373 8.080643 3.671950 5.631967 41 H 6.582740 4.511761 2.586023 2.262863 3.716891 42 H 8.833885 4.506055 2.588908 5.989594 6.017006 43 H 7.290987 2.556563 4.508561 5.760933 5.360596 44 H 4.095675 2.295634 6.137424 3.359446 2.079210 45 H 3.531197 3.836341 6.740427 2.706484 2.047883 46 H 4.207316 4.672716 5.545334 2.581725 5.135351 47 H 3.480899 4.401448 6.594063 3.918223 5.940726 48 H 4.619018 3.528780 4.881747 3.306444 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478147 6.439969 0.000000 9 N 9.221629 11.335844 7.628718 0.000000 10 C 1.319548 1.359518 5.765786 10.028775 0.000000 11 C 2.201706 1.320549 5.659881 11.372528 2.088753 12 C 2.435184 3.602513 3.347851 10.005240 3.474669 13 C 3.281583 4.363147 2.970023 10.017020 4.256038 14 C 4.614914 5.856614 2.477577 10.049220 5.711660 15 C 5.708348 6.852550 3.164773 10.351337 6.721961 16 C 4.746391 6.426390 1.301641 8.885747 6.005532 17 C 6.095600 8.072941 2.308068 7.753232 7.412744 18 C 5.300137 7.400028 1.381214 6.860128 6.607782 19 C 8.295096 10.461011 6.488171 1.157901 9.184158 20 C 5.688473 7.914037 2.466488 5.385958 6.922242 21 C 6.605516 8.850461 3.731731 4.830875 7.803723 22 C 7.327028 9.581285 4.877036 3.508206 8.423864 23 C 7.238065 9.459906 5.082548 2.596100 8.242208 24 C 6.410894 8.588719 4.250775 3.508679 7.410028 25 C 5.580197 7.773259 2.869359 4.832234 6.705411 26 C 3.969624 4.256905 4.434577 11.373148 4.567141 27 C 4.312674 4.309180 5.217363 11.586829 4.640881 28 C 5.377034 4.839427 6.565843 12.915719 5.455324 29 C 6.069546 5.299620 7.224099 13.979009 6.134908 30 C 5.831257 5.253281 6.684086 13.810282 6.078604 31 C 4.848593 4.749856 5.348259 12.569614 5.342717 32 H 2.099577 2.151986 6.398108 9.764564 1.080719 33 H 3.230003 2.150677 6.133185 12.301189 3.149908 34 H 3.211031 4.971255 1.980655 8.182118 4.332986 35 H 5.108510 6.102237 3.321217 10.943789 6.143109 36 H 6.971915 8.972000 3.350852 7.706127 8.278102 37 H 6.975647 9.170300 4.068836 5.637079 8.198683 38 H 8.161106 10.398728 5.836393 3.487354 9.230236 39 H 6.662818 8.734916 4.893382 3.488284 7.540911 40 H 5.157516 7.243168 2.520719 5.648094 6.253141 41 H 4.111627 4.389526 4.986045 10.810992 4.449072 42 H 7.006148 6.006459 8.299222 14.989413 6.942939 43 H 6.628010 5.931863 7.431488 14.702399 6.852211 44 H 3.263929 3.971581 4.035142 10.905840 4.128779 45 H 2.520535 4.196359 2.732917 9.136587 3.755407 46 H 5.582470 6.869945 2.968787 9.613775 6.583302 47 H 6.623252 7.853284 3.464892 10.531785 7.699152 48 H 6.029786 6.830699 4.169740 11.309456 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550145 0.000000 14 C 4.755137 2.547508 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534590 0.000000 16 C 5.434832 2.956827 2.518865 1.506651 2.483361 17 C 7.216169 4.762610 4.810865 3.914174 4.677953 18 C 6.679935 4.355455 4.268885 3.669825 4.344530 19 C 10.412350 8.932977 8.937463 8.922834 9.255419 20 C 7.406574 5.333705 5.287476 4.936685 5.475815 21 C 8.395576 6.366467 6.524372 6.143408 6.765588 22 C 9.282157 7.446351 7.594299 7.342915 7.879958 23 C 9.283135 7.636313 7.628845 7.537187 7.918849 24 C 8.400429 6.804178 6.608331 6.600209 6.859854 25 C 7.416278 5.607070 5.351318 5.237282 5.549172 26 C 3.205053 2.506499 1.523989 2.531164 3.006679 27 C 3.591344 3.568493 2.536905 3.623828 3.675710 28 C 4.220114 4.698523 3.806954 4.769013 4.684295 29 C 4.521518 5.054152 4.348048 5.121370 5.137964 30 C 4.215631 4.367804 3.843125 4.414514 4.680403 31 C 3.560061 3.090528 2.553854 3.112224 3.643877 32 H 3.132314 4.460523 5.181540 6.618160 7.567672 33 H 1.081516 2.857155 3.536847 4.810824 5.839700 34 H 4.344974 2.644021 1.931054 2.511137 3.073762 35 H 4.878026 2.762758 2.165340 1.093001 2.159957 36 H 8.138883 5.719276 5.868847 4.950112 5.679079 37 H 8.631088 6.513502 6.807168 6.304113 7.042809 38 H 10.121052 8.306000 8.554365 8.274369 8.861089 39 H 8.655221 7.268792 6.957631 7.080556 7.202594 40 H 6.862928 5.126681 4.639440 4.612944 4.771958 41 H 3.903428 3.820202 2.739497 3.875164 3.819333 42 H 5.345159 6.099150 5.430978 6.173195 6.107118 43 H 4.869478 5.044343 4.688181 5.085114 5.397604 44 H 2.736873 1.091227 2.188882 2.811073 4.234807 45 H 3.312195 1.091452 2.178620 2.765185 4.188678 46 H 6.000131 4.197924 2.769656 2.164778 1.091979 47 H 6.785767 4.710591 3.502179 2.169735 1.092029 48 H 5.787989 4.239838 2.811938 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539874 4.939268 3.765082 2.455089 2.421107 25 C 4.155658 3.758783 2.487210 3.722256 1.400410 26 C 3.861042 6.236414 5.759130 10.320591 6.778016 27 C 4.886954 7.253015 6.586174 10.598126 7.418826 28 C 6.137008 8.538150 7.936203 11.945566 8.800205 29 C 6.574824 8.974282 8.560966 12.969347 9.574439 30 C 5.854369 8.178991 7.946972 12.751137 9.092720 31 C 4.506408 6.813613 6.585584 11.491120 7.752200 32 H 6.800954 8.037834 7.141582 9.013247 7.249203 33 H 5.688455 7.594483 7.199037 11.309629 8.077177 34 H 2.491261 4.247050 3.231133 7.128108 3.831407 35 H 2.120782 4.258905 4.328619 9.803765 5.703571 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735063 2.724640 4.588614 2.160761 38 H 6.861922 5.068608 4.649495 2.673397 3.405637 39 H 6.185287 5.879523 4.636443 2.673570 3.405780 40 H 3.776132 4.027196 2.685655 4.597741 2.150616 41 H 4.925261 7.181245 6.338298 9.865972 6.985611 42 H 7.639989 10.041032 9.639103 13.994532 10.647894 43 H 6.488042 8.719384 8.630784 13.625202 9.850583 44 H 3.343508 5.070281 4.941663 9.816778 6.063068 45 H 2.571181 3.923035 3.505252 8.052779 4.428899 46 H 2.756834 4.791360 4.174470 8.554572 5.069112 47 H 2.695184 4.494760 4.396068 9.427304 5.581527 48 H 3.437663 5.711755 5.399380 10.229872 6.521328 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038555 9.087105 9.049359 7.956387 6.741324 27 C 8.739955 9.658232 9.424150 8.217674 7.125119 28 C 10.121853 11.044151 10.792487 9.567714 8.495582 29 C 10.855161 11.876524 11.753636 10.587211 9.434968 30 C 10.305359 11.424061 11.462438 10.392168 9.154350 31 C 8.942302 10.082115 10.176079 9.154710 7.887637 32 H 8.048626 8.503666 8.213225 7.426052 6.909661 33 H 9.089041 10.063265 10.127653 9.232908 8.166644 34 H 5.156351 6.042675 5.873907 4.757724 3.575187 35 H 6.798047 8.069634 8.394673 7.545848 6.169767 36 H 2.924916 4.245387 5.261086 5.279708 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328020 9.131642 8.763871 7.502306 6.510988 42 H 11.934489 12.946270 12.797298 11.611521 10.479480 43 H 11.012998 12.183748 12.307867 11.286768 10.016946 44 H 7.009462 8.170187 8.489726 7.732901 6.498126 45 H 5.364072 6.455492 6.741257 6.028852 4.846316 46 H 6.425922 7.411621 7.280983 6.125841 4.894404 47 H 6.780944 7.934591 8.076284 7.110999 5.798728 48 H 7.825987 8.926879 8.916419 7.805832 6.523952 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465458 6.248040 7.018916 7.073686 33 H 3.043390 3.535412 3.903450 3.882106 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969549 5.021424 4.065678 36 H 7.287456 8.326990 9.605661 10.008385 9.166610 37 H 8.326563 9.166722 10.530620 11.147796 10.474286 38 H 10.060953 10.677080 12.063208 12.864157 12.365077 39 H 8.193254 8.272366 9.574357 10.688316 10.633523 40 H 5.931986 6.199991 7.550960 8.542332 8.354807 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347702 3.694702 4.801059 5.517380 5.290647 47 H 4.007776 4.731274 5.657180 5.990692 5.435994 48 H 2.667941 3.178251 3.939112 4.281678 3.911748 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972791 4.165045 0.000000 34 H 4.434555 4.961649 4.921643 0.000000 35 H 2.796340 7.125307 4.721919 3.516441 0.000000 36 H 7.805357 8.858880 8.519269 5.287661 5.201736 37 H 9.092727 8.513603 9.254405 5.685319 6.805144 38 H 11.009557 9.271960 10.903653 7.066659 8.938740 39 H 9.468655 7.461575 9.518500 5.038112 8.088729 40 H 7.144335 6.516120 7.579520 2.784500 5.628417 41 H 3.371822 5.125760 4.123357 3.185477 4.516191 42 H 3.388288 7.777655 4.644111 6.937029 6.028229 43 H 2.134511 7.867197 3.944006 6.556891 4.533776 44 H 2.798985 5.164916 2.695698 3.630437 2.580866 45 H 4.098877 4.603508 3.799224 2.525202 3.094370 46 H 4.288888 7.318328 6.175747 2.625905 3.062902 47 H 4.442379 8.544993 6.759644 3.896214 2.514977 48 H 3.112240 7.776658 5.646724 3.726872 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304996 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753328 4.298056 4.959663 2.479334 0.000000 41 H 8.258021 8.867486 10.173482 7.452259 5.538322 42 H 11.070593 12.230884 13.938231 11.673654 9.567529 43 H 9.655084 11.096183 13.091519 11.582407 9.261746 44 H 5.956443 7.008760 8.972746 8.261378 6.070469 45 H 4.828904 5.473665 7.276919 6.600752 4.537906 46 H 5.804501 6.861508 8.438886 6.354011 4.009694 47 H 5.388456 6.969268 8.867971 7.527781 5.133149 48 H 6.710665 8.105678 9.918620 8.071442 5.681097 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523189 6.480477 6.127439 4.755514 4.377118 47 H 4.896287 6.911275 6.020661 4.916140 4.848291 48 H 3.518218 5.184317 4.622884 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359448 0.0722541 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996875846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000027 -0.000017 0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 620. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000220 -0.000003018 -0.000001340 2 9 -0.000000921 -0.000001365 -0.000000233 3 9 0.000001178 0.000002995 0.000000870 4 8 0.000000501 0.000000743 0.000000355 5 7 -0.000002092 0.000000959 0.000000886 6 7 -0.000002030 0.000001453 0.000001334 7 7 -0.000003021 0.000002319 0.000001954 8 7 0.000000593 -0.000001025 -0.000000560 9 7 0.000001179 0.000001230 0.000000070 10 6 -0.000002692 0.000002172 0.000001600 11 6 -0.000002578 0.000001085 0.000001228 12 6 -0.000001461 -0.000000576 0.000000224 13 6 -0.000000209 0.000000296 -0.000000011 14 6 0.000000694 -0.000001196 -0.000000606 15 6 0.000001982 -0.000000804 -0.000000847 16 6 0.000000245 -0.000001509 -0.000000783 17 6 0.000000091 -0.000002666 -0.000001157 18 6 0.000000464 -0.000001585 -0.000000799 19 6 0.000001313 0.000000698 0.000000123 20 6 0.000000663 -0.000000981 -0.000000496 21 6 0.000000171 -0.000001476 -0.000000809 22 6 0.000000457 -0.000000983 -0.000000556 23 6 0.000000833 0.000000198 -0.000000184 24 6 0.000001338 0.000000717 -0.000000093 25 6 0.000001182 0.000000149 -0.000000286 26 6 -0.000000071 0.000000420 0.000000131 27 6 0.000000633 0.000001530 0.000000416 28 6 0.000000388 0.000001944 0.000000838 29 6 0.000000179 0.000001264 0.000000382 30 6 -0.000000373 0.000000112 0.000000181 31 6 -0.000000538 -0.000000262 0.000000155 32 1 -0.000002887 0.000003026 0.000002095 33 1 -0.000002615 0.000000886 0.000001102 34 1 0.000000491 0.000000594 0.000000054 35 1 0.000000102 -0.000001748 -0.000000836 36 1 0.000000058 -0.000003417 -0.000001431 37 1 -0.000000318 -0.000002334 -0.000000914 38 1 0.000000024 -0.000001370 -0.000000570 39 1 0.000001850 0.000001561 0.000000138 40 1 0.000001521 0.000000570 -0.000000224 41 1 0.000000882 0.000002138 0.000000603 42 1 0.000000152 0.000001584 0.000000638 43 1 -0.000000818 -0.000000438 0.000000050 44 1 -0.000001924 -0.000000867 0.000000084 45 1 -0.000001496 -0.000000558 0.000000227 46 1 0.000002307 -0.000000182 -0.000000776 47 1 0.000002321 -0.000001669 -0.000001379 48 1 0.000002033 -0.000000615 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000056 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 6.00D-11 DEPred=-1.85D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.47985091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12097 0.00000 0.00000 0.00001 0.00001 3.12098 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23393 -0.00000 0.00000 0.00001 0.00001 1.23394 D6 -0.88611 0.00000 0.00000 0.00001 0.00001 -0.88610 D7 -2.98417 0.00000 0.00000 0.00001 0.00001 -2.98416 D8 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 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-0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.059222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946475 6.664008 2 9 0 -2.012778 10.802645 2.890076 3 9 0 2.348973 9.531849 -0.058565 4 8 0 1.107078 8.410629 4.440550 5 7 0 1.134669 11.169467 5.058022 6 7 0 2.181918 10.899844 5.862982 7 7 0 2.704196 12.552614 4.414236 8 7 0 -0.482830 7.355922 6.490467 9 7 0 3.712411 4.226388 12.040540 10 6 0 3.095887 11.753410 5.441922 11 6 0 1.464751 12.150876 4.199222 12 6 0 -0.086655 10.392495 5.137519 13 6 0 -0.045097 9.172600 4.181970 14 6 0 -1.330100 8.307379 4.365557 15 6 0 -1.303046 7.078782 3.446437 16 6 0 -1.462956 7.860285 5.798194 17 6 0 -2.194791 7.255413 8.035220 18 6 0 -0.875937 7.013129 7.769416 19 6 0 2.938023 4.699540 11.321384 20 6 0 0.107559 6.424895 8.696865 21 6 0 -0.142911 6.372986 10.074332 22 6 0 0.779649 5.805094 10.938674 23 6 0 1.975814 5.286804 10.428246 24 6 0 2.242444 5.340871 9.055920 25 6 0 1.310275 5.907848 8.199587 26 6 0 0.060303 9.664762 2.743496 27 6 0 1.174483 9.354233 1.964872 28 6 0 1.264596 9.844104 0.671033 29 6 0 0.284931 10.642513 0.103251 30 6 0 -0.831516 10.958390 0.871064 31 6 0 -0.921438 10.467676 2.162820 32 1 0 4.075762 11.805696 5.894764 33 1 0 0.778491 12.534905 3.456763 34 1 0 0.975849 7.977025 5.303240 35 1 0 -2.195568 8.927426 4.118252 36 1 0 -2.751348 7.050646 8.937678 37 1 0 -1.056979 6.793826 10.479175 38 1 0 0.584524 5.768027 12.004340 39 1 0 3.171506 4.938027 8.668728 40 1 0 1.505942 5.947277 7.134318 41 1 0 1.965211 8.737789 2.372425 42 1 0 0.398065 11.004600 -0.911447 43 1 0 -1.631133 11.579072 0.484349 44 1 0 -0.934589 11.038096 4.903030 45 1 0 -0.171749 10.052245 6.171083 46 1 0 -0.414849 6.478781 3.655057 47 1 0 -2.190674 6.464221 3.610622 48 1 0 -1.282594 7.385431 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827364 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800153 0.000000 5 N 5.455168 3.839397 5.507793 2.827229 0.000000 6 N 5.986283 5.142285 6.079805 3.061828 1.348105 7 N 7.641768 5.256929 5.408988 4.439316 2.188828 8 N 2.555538 5.213775 7.459462 2.800424 4.383073 9 N 9.343930 12.639459 13.281386 9.058448 10.178736 10 C 7.259337 5.789157 5.979011 4.016503 2.082005 11 C 6.584703 3.952821 5.076406 3.765053 1.345234 12 C 4.072752 2.988172 5.802782 2.416311 1.449703 13 C 4.022292 2.863181 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723110 3.831502 5.624927 2.927588 5.027262 16 C 1.734242 4.173361 7.185162 2.958234 4.271557 17 C 1.717015 6.252079 9.557055 5.015827 5.938758 18 C 2.539577 6.281783 8.832965 4.119066 5.354376 19 C 8.188857 11.525852 12.377456 8.029348 9.183777 20 C 3.984578 7.574914 9.556916 4.801916 6.066886 21 C 4.696790 8.644757 10.902454 6.119965 7.057041 22 C 6.071795 9.876897 11.717113 7.008683 7.967723 23 C 6.755482 10.156642 11.319579 6.809221 8.009530 24 C 6.293524 9.271220 10.032421 5.658101 7.154222 25 C 4.977551 7.949378 9.077959 4.520571 6.130653 26 C 5.240619 2.369372 3.620390 2.355542 2.962335 27 C 6.417440 3.621123 2.346331 2.650267 3.586675 28 C 7.575648 4.072362 1.343759 4.035954 4.584664 29 C 7.801415 3.615453 2.349474 4.946655 5.054650 30 C 6.868306 2.344365 3.607594 4.794837 4.630449 31 C 5.548483 1.353561 4.062747 3.678909 3.619707 32 H 8.064203 6.863277 6.602598 4.738598 3.123292 33 H 6.733488 3.333622 4.882856 4.252701 2.134318 34 H 4.167517 4.768582 5.749078 0.974407 3.205783 35 H 2.834130 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155171 10.634943 6.079569 6.864223 37 H 4.417864 8.635890 11.407946 6.615300 7.303319 38 H 6.771311 10.731410 12.759048 8.029155 8.816437 39 H 7.120636 9.729510 9.896737 5.847933 7.484434 40 H 4.918395 7.346399 8.080682 3.672000 5.632062 41 H 6.582738 4.511761 2.586023 2.262867 3.716892 42 H 8.833873 4.506055 2.588908 5.989596 6.017003 43 H 7.290966 2.556564 4.508561 5.760934 5.360590 44 H 4.095627 2.295629 6.137424 3.359446 2.079209 45 H 3.531156 3.836338 6.740427 2.706483 2.047883 46 H 4.207335 4.672726 5.545351 2.581723 5.135353 47 H 3.480940 4.401450 6.594063 3.918220 5.940726 48 H 4.619041 3.528796 4.881742 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478169 6.439991 0.000000 9 N 9.221694 11.335919 7.628718 0.000000 10 C 1.319547 1.359518 5.765810 10.028854 0.000000 11 C 2.201706 1.320549 5.659899 11.372588 2.088753 12 C 2.435184 3.602513 3.347865 10.005272 3.474669 13 C 3.281580 4.363148 2.970031 10.017035 4.256036 14 C 4.614914 5.856615 2.477576 10.049218 5.711660 15 C 5.708343 6.852551 3.164756 10.351307 6.721958 16 C 4.746391 6.426387 1.301641 8.885747 6.005531 17 C 6.095579 8.072915 2.308068 7.753232 7.412722 18 C 5.300143 7.400033 1.381214 6.860128 6.607789 19 C 8.295156 10.461078 6.488171 1.157900 9.184229 20 C 5.688499 7.914062 2.466488 5.385958 6.922270 21 C 6.605509 8.850453 3.731729 4.830875 7.803717 22 C 7.327038 9.581294 4.877035 3.508206 8.423877 23 C 7.238117 9.459961 5.082548 2.596101 8.242268 24 C 6.410982 8.588812 4.250776 3.508679 7.410128 25 C 5.580278 7.773340 2.869361 4.832234 6.705499 26 C 3.969618 4.256904 4.434583 11.373162 4.567135 27 C 4.312667 4.309182 5.217369 11.586844 4.640875 28 C 5.377026 4.839427 6.565848 12.915735 5.455316 29 C 6.069537 5.299616 7.224103 13.979025 6.134899 30 C 5.831249 5.253273 6.684089 13.810297 6.078594 31 C 4.848586 4.749849 5.348262 12.569629 5.342708 32 H 2.099577 2.151986 6.398133 9.764655 1.080719 33 H 3.230004 2.150677 6.133201 12.301243 3.149908 34 H 3.211041 4.971271 1.980661 8.182130 4.332999 35 H 5.108513 6.102237 3.321219 10.943793 6.143110 36 H 6.971886 8.971965 3.350852 7.706125 8.278071 37 H 6.975606 9.170255 4.068832 5.637080 8.198639 38 H 8.161096 10.398717 5.836391 3.487354 9.230226 39 H 6.662939 8.735046 4.893384 3.488284 7.541050 40 H 5.157631 7.243283 2.520722 5.648095 6.253264 41 H 4.111622 4.389531 4.986053 10.811007 4.449069 42 H 7.006140 6.006454 8.299226 14.989430 6.942929 43 H 6.628002 5.931853 7.431490 14.702414 6.852201 44 H 3.263930 3.971579 4.035152 10.905871 4.128779 45 H 2.520536 4.196358 2.732935 9.136620 3.755408 46 H 5.582466 6.869952 2.968762 9.613733 6.583302 47 H 6.623250 7.853285 3.464876 10.531753 7.699150 48 H 6.029776 6.830696 4.169724 11.309423 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434828 2.956821 2.518864 1.506650 2.483361 17 C 7.216142 4.762584 4.810855 3.914174 4.677964 18 C 6.679937 4.355452 4.268885 3.669824 4.344523 19 C 10.412403 8.933007 8.937477 8.922832 9.255391 20 C 7.406593 5.333715 5.287481 4.936684 5.475799 21 C 8.395565 6.366455 6.524365 6.143405 6.765579 22 C 9.282162 7.446350 7.594297 7.342911 7.879944 23 C 9.283180 7.636338 7.628857 7.537185 7.918824 24 C 8.400505 6.804225 6.608356 6.600208 6.859820 25 C 7.416346 5.607114 5.351343 5.237282 5.549141 26 C 3.205054 2.506498 1.523988 2.531164 3.006682 27 C 3.591349 3.568493 2.536906 3.623828 3.675712 28 C 4.220116 4.698522 3.806954 4.769012 4.684298 29 C 4.521517 5.054151 4.348047 5.121369 5.137970 30 C 4.215626 4.367802 3.843124 4.414512 4.680410 31 C 3.560056 3.090525 2.553852 3.112223 3.643884 32 H 3.132314 4.460523 5.181538 6.618160 7.567668 33 H 1.081516 2.857155 3.536852 4.810825 5.839707 34 H 4.344988 2.644026 1.931055 2.511133 3.073747 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138846 5.719244 5.868836 4.950113 5.679093 37 H 8.631044 6.513466 6.807148 6.304108 7.042809 38 H 10.121039 8.305987 8.554356 8.274365 8.861078 39 H 8.655327 7.268856 6.957667 7.080556 7.202553 40 H 6.863026 5.126747 4.639481 4.612945 4.771916 41 H 3.903436 3.820203 2.739498 3.875165 3.819333 42 H 5.345158 6.099149 5.430978 6.173194 6.107125 43 H 4.869470 5.044340 4.688179 5.085112 5.397612 44 H 2.736870 1.091228 2.188881 2.811071 4.234807 45 H 3.312193 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769659 2.164779 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239836 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487210 3.722257 1.400410 26 C 3.861041 6.236406 5.759129 10.320604 6.778021 27 C 4.886955 7.253012 6.586177 10.598140 7.418833 28 C 6.137007 8.538146 7.936205 11.945580 8.800211 29 C 6.574822 8.974275 8.560966 12.969362 9.574443 30 C 5.854365 8.178979 7.946969 12.751150 9.092722 31 C 4.506403 6.813600 6.585581 11.491132 7.752203 32 H 6.800955 8.037815 7.141592 9.013330 7.249236 33 H 5.688450 7.594453 7.199036 11.309677 8.077193 34 H 2.491260 4.247046 3.231134 7.128120 3.831413 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936478 37 H 4.818063 2.735067 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027191 2.685653 4.597742 2.150615 41 H 4.925265 7.181247 6.338303 9.865986 6.985620 42 H 7.639987 10.041025 9.639103 13.994547 10.647899 43 H 6.488037 8.719370 8.630780 13.625215 9.850585 44 H 3.343498 5.070249 4.941657 9.816807 6.063075 45 H 2.571177 3.923006 3.505249 8.052809 4.428911 46 H 2.756831 4.791365 4.174456 8.554532 5.069087 47 H 2.695188 4.494783 4.396067 9.427273 5.581513 48 H 3.437663 5.711765 5.399373 10.229841 6.521311 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038547 9.087102 9.049370 7.956410 6.741347 27 C 8.739949 9.658230 9.424162 8.217699 7.125144 28 C 10.121847 11.044149 10.792499 9.567739 8.495606 29 C 10.855154 11.876521 11.753648 10.587235 9.434990 30 C 10.305351 11.424057 11.462449 10.392190 9.154370 31 C 8.942293 10.082111 10.176088 9.154731 7.887656 32 H 8.048623 8.503683 8.213294 7.426165 6.909757 33 H 9.089030 10.063268 10.127692 9.232976 8.166704 34 H 5.156344 6.042672 5.873918 4.757749 3.575214 35 H 6.798048 8.069636 8.394676 7.545852 6.169771 36 H 2.924919 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328016 9.131641 8.763884 7.502334 6.511015 42 H 11.934482 12.946267 12.797310 11.611544 10.479501 43 H 11.012989 12.183744 12.307876 11.286788 10.016964 44 H 7.009449 8.170185 8.489749 7.732943 6.498165 45 H 5.364059 6.455491 6.741283 6.028901 4.846364 46 H 6.425904 7.411596 7.280946 6.125795 4.894361 47 H 6.780944 7.934583 8.076257 7.110957 5.798688 48 H 7.825977 8.926862 8.916392 7.805797 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465450 6.248029 7.018904 7.073674 33 H 3.043396 3.535424 3.903460 3.882112 3.429776 34 H 3.199839 3.616748 5.002670 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287446 8.326986 9.605656 10.008376 9.166595 37 H 8.326543 9.166704 10.530601 11.147776 10.474265 38 H 10.060943 10.677071 12.063198 12.864148 12.365067 39 H 8.193289 8.272404 9.574394 10.688352 10.633556 40 H 5.932022 6.200032 7.550998 8.542366 8.354838 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968057 4.034071 45 H 3.457216 4.471216 5.688318 6.113556 5.417250 46 H 3.347714 3.694716 4.801076 5.517398 5.290664 47 H 4.007776 4.731274 5.657180 5.990693 5.435995 48 H 2.667941 3.178245 3.939109 4.281683 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961661 4.921656 0.000000 35 H 2.796335 7.125308 4.721917 3.516439 0.000000 36 H 7.805341 8.858852 8.519231 5.287656 5.201736 37 H 9.092706 8.513560 9.254362 5.685301 6.805143 38 H 11.009547 9.271953 10.903639 7.066650 8.938741 39 H 9.468687 7.461731 9.518595 5.038147 8.088734 40 H 7.144366 6.516253 7.579607 2.784551 5.628420 41 H 3.371823 5.125754 4.123371 3.185479 4.516188 42 H 3.388289 7.777642 4.644116 6.937030 6.028222 43 H 2.134511 7.867185 3.944002 6.556891 4.533770 44 H 2.798982 5.164916 2.695694 3.630440 2.580868 45 H 4.098876 4.603509 3.799223 2.525207 3.094378 46 H 4.288902 7.318326 6.175760 2.625887 3.062902 47 H 4.442380 8.544992 6.759647 3.896203 2.514973 48 H 3.112250 7.776646 5.646731 3.726851 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305007 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960019 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258022 8.867470 10.173474 7.452299 5.538367 42 H 11.070584 12.230865 13.938222 11.673690 9.567562 43 H 9.655066 11.096161 13.091508 11.582439 9.261774 44 H 5.956405 7.008724 8.972733 8.261437 6.070525 45 H 4.828868 5.473626 7.276906 6.600819 4.537976 46 H 5.804510 6.861499 8.438865 6.353956 4.009637 47 H 5.388485 6.969284 8.867971 7.527727 5.133092 48 H 6.710680 8.105676 9.918608 8.071399 5.681056 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965336 4.505838 0.000000 45 H 4.552384 7.168954 6.066296 1.778141 0.000000 46 H 3.523201 6.480496 6.127455 4.755515 4.377114 47 H 4.896287 6.911275 6.020663 4.916137 4.848292 48 H 3.518206 5.184323 4.622898 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994638051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000016 0.000016 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2863 2408. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 -0.000003076 -0.000001194 2 9 -0.000001115 -0.000001276 -0.000000271 3 9 0.000000933 0.000003018 0.000001074 4 8 0.000000425 0.000001032 0.000000181 5 7 -0.000001979 0.000000359 0.000001165 6 7 -0.000002412 0.000001589 0.000000904 7 7 -0.000002694 0.000002126 0.000001625 8 7 0.000000686 -0.000000860 -0.000000437 9 7 0.000001336 0.000001243 0.000000172 10 6 -0.000002664 0.000002402 0.000001913 11 6 -0.000002717 0.000001303 0.000001410 12 6 -0.000001181 0.000000219 0.000000374 13 6 0.000000037 -0.000000375 0.000000141 14 6 0.000000430 -0.000001012 -0.000000746 15 6 0.000001796 -0.000000946 -0.000000983 16 6 0.000000712 -0.000001704 -0.000000600 17 6 0.000000189 -0.000002772 -0.000001163 18 6 0.000000517 -0.000001450 -0.000001176 19 6 0.000001113 0.000000689 0.000000018 20 6 0.000000515 -0.000000962 -0.000000627 21 6 0.000000121 -0.000001549 -0.000000553 22 6 0.000000056 -0.000000879 -0.000000407 23 6 0.000001087 0.000000129 -0.000000261 24 6 0.000001446 0.000000793 -0.000000291 25 6 0.000001310 0.000000160 -0.000000351 26 6 -0.000000000 0.000000474 0.000000228 27 6 0.000000453 0.000001514 0.000000575 28 6 0.000000843 0.000001928 0.000000284 29 6 -0.000000035 0.000001259 0.000000680 30 6 -0.000000437 0.000000146 0.000000193 31 6 -0.000000354 -0.000000223 -0.000000245 32 1 -0.000002852 0.000002982 0.000002098 33 1 -0.000002704 0.000000884 0.000001062 34 1 0.000000508 0.000000552 0.000000120 35 1 0.000000146 -0.000001809 -0.000000754 36 1 -0.000000050 -0.000003410 -0.000001440 37 1 -0.000000314 -0.000002448 -0.000000896 38 1 -0.000000034 -0.000001414 -0.000000548 39 1 0.000001916 0.000001631 0.000000119 40 1 0.000001599 0.000000599 -0.000000158 41 1 0.000000926 0.000002042 0.000000663 42 1 0.000000190 0.000001588 0.000000611 43 1 -0.000000771 -0.000000432 0.000000071 44 1 -0.000001905 -0.000000991 0.000000246 45 1 -0.000001585 -0.000000659 0.000000137 46 1 0.000002369 -0.000000196 -0.000000727 47 1 0.000002397 -0.000001633 -0.000001374 48 1 0.000002001 -0.000000588 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000120 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -6.28D-11 DEPred=-2.06D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.10925208D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29080 0.70920 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 -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 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.274913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.946451 6.664003 2 9 0 -2.012776 10.802656 2.890078 3 9 0 2.348964 9.531835 -0.058568 4 8 0 1.107070 8.410622 4.440547 5 7 0 1.134681 11.169456 5.058025 6 7 0 2.181924 10.899826 5.862990 7 7 0 2.704224 12.552585 4.414239 8 7 0 -0.482833 7.355931 6.490468 9 7 0 3.712427 4.226425 12.040543 10 6 0 3.095904 11.753382 5.441931 11 6 0 1.464776 12.150859 4.199223 12 6 0 -0.086650 10.392495 5.137520 13 6 0 -0.045101 9.172599 4.181970 14 6 0 -1.330109 8.307387 4.365559 15 6 0 -1.303067 7.078793 3.446433 16 6 0 -1.462962 7.860285 5.798195 17 6 0 -2.194800 7.255389 8.035213 18 6 0 -0.875941 7.013124 7.769414 19 6 0 2.938035 4.699570 11.321387 20 6 0 0.107559 6.424899 8.696864 21 6 0 -0.142928 6.372956 10.074327 22 6 0 0.779636 5.805072 10.938669 23 6 0 1.975822 5.286824 10.428247 24 6 0 2.242468 5.340925 9.055925 25 6 0 1.310294 5.907893 8.199591 26 6 0 0.060299 9.664762 2.743496 27 6 0 1.174476 9.354226 1.964870 28 6 0 1.264590 9.844096 0.671030 29 6 0 0.284929 10.642512 0.103250 30 6 0 -0.831515 10.958395 0.871065 31 6 0 -0.921439 10.467681 2.162821 32 1 0 4.075777 11.805660 5.894776 33 1 0 0.778522 12.534891 3.456759 34 1 0 0.975842 7.977023 5.303240 35 1 0 -2.195574 8.927440 4.118261 36 1 0 -2.751359 7.050610 8.937667 37 1 0 -1.057012 6.793763 10.479166 38 1 0 0.584498 5.767979 12.004332 39 1 0 3.171545 4.938113 8.668737 40 1 0 1.505974 5.947347 7.134326 41 1 0 1.965201 8.737777 2.372422 42 1 0 0.398064 11.004598 -0.911448 43 1 0 -1.631129 11.579082 0.484351 44 1 0 -0.934578 11.038103 4.903031 45 1 0 -0.171748 10.052244 6.171084 46 1 0 -0.414871 6.478788 3.655043 47 1 0 -2.190696 6.464234 3.610623 48 1 0 -1.282624 7.385446 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827382 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661101 4.226017 4.800151 0.000000 5 N 5.455191 3.839404 5.507795 2.827226 0.000000 6 N 5.986300 5.142291 6.079816 3.061829 1.348105 7 N 7.641792 5.256939 5.408987 4.439307 2.188829 8 N 2.555538 5.213774 7.459458 2.800419 4.383061 9 N 9.343930 12.639452 13.281374 9.058440 10.178704 10 C 7.259356 5.789165 5.979020 4.016500 2.082005 11 C 6.584730 3.952831 5.076402 3.765045 1.345234 12 C 4.072777 2.988175 5.802782 2.416311 1.449703 13 C 4.022301 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723096 3.831497 5.624924 2.927592 5.027263 16 C 1.734242 4.173366 7.185160 2.958233 4.271559 17 C 1.717015 6.252092 9.557055 5.015829 5.938773 18 C 2.539577 6.281788 8.832962 4.119064 5.354375 19 C 8.188858 11.525847 12.377446 8.029340 9.183747 20 C 3.984578 7.574915 9.556910 4.801912 6.066874 21 C 4.696789 8.644768 10.902459 6.119972 7.057052 22 C 6.071794 9.876904 11.717115 7.008687 7.967726 23 C 6.755483 10.156639 11.319569 6.809215 8.009505 24 C 6.293525 9.271207 10.032400 5.658082 7.154172 25 C 4.977553 7.949366 9.077939 4.520549 6.130605 26 C 5.240628 2.369373 3.620390 2.355542 2.962337 27 C 6.417444 3.621123 2.346331 2.650266 3.586677 28 C 7.575653 4.072362 1.343759 4.035953 4.584667 29 C 7.801423 3.615453 2.349474 4.946654 5.054655 30 C 6.868317 2.344365 3.607595 4.794837 4.630454 31 C 5.548496 1.353561 4.062746 3.678909 3.619713 32 H 8.064219 6.863286 6.602611 4.738595 3.123292 33 H 6.733518 3.333632 4.882843 4.252690 2.134318 34 H 4.167521 4.768583 5.749077 0.974407 3.205775 35 H 2.834133 2.249063 6.201937 3.358337 4.123154 36 H 2.452943 7.155185 10.634943 6.079572 6.864243 37 H 4.417862 8.635911 11.407960 6.615317 7.303355 38 H 6.771309 10.731422 12.759056 8.029165 8.816453 39 H 7.120638 9.729489 9.896706 5.847903 7.484363 40 H 4.918399 7.346378 8.080650 3.671961 5.631990 41 H 6.582739 4.511761 2.586023 2.262865 3.716892 42 H 8.833881 4.506055 2.588908 5.989595 6.017008 43 H 7.290979 2.556563 4.508561 5.760934 5.360596 44 H 4.095659 2.295632 6.137423 3.359446 2.079210 45 H 3.531180 3.836339 6.740428 2.706484 2.047882 46 H 4.207324 4.672719 5.545339 2.581725 5.135351 47 H 3.480915 4.401448 6.594062 3.918222 5.940726 48 H 4.619027 3.528786 4.881745 3.306439 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478153 6.439975 0.000000 9 N 9.221653 11.335869 7.628718 0.000000 10 C 1.319547 1.359518 5.765792 10.028801 0.000000 11 C 2.201706 1.320549 5.659887 11.372550 2.088753 12 C 2.435184 3.602513 3.347858 10.005255 3.474669 13 C 3.281582 4.363146 2.970026 10.017026 4.256037 14 C 4.614913 5.856614 2.477577 10.049219 5.711659 15 C 5.708346 6.852549 3.164766 10.351324 6.721959 16 C 4.746389 6.426387 1.301641 8.885747 6.005529 17 C 6.095588 8.072929 2.308068 7.753232 7.412732 18 C 5.300136 7.400028 1.381214 6.860128 6.607781 19 C 8.295118 10.461033 6.488172 1.157900 9.184181 20 C 5.688480 7.914044 2.466488 5.385959 6.922248 21 C 6.605517 8.850463 3.731731 4.830875 7.803724 22 C 7.327035 9.581292 4.877036 3.508206 8.423871 23 C 7.238083 9.459923 5.082548 2.596100 8.242227 24 C 6.410919 8.588743 4.250775 3.508679 7.410054 25 C 5.580219 7.773279 2.869359 4.832234 6.705433 26 C 3.969625 4.256905 4.434579 11.373154 4.567141 27 C 4.312676 4.309180 5.217365 11.586834 4.640882 28 C 5.377036 4.839429 6.565844 12.915725 5.455325 29 C 6.069547 5.299622 7.224100 13.979015 6.134910 30 C 5.831258 5.253283 6.684087 13.810288 6.078605 31 C 4.848594 4.749857 5.348260 12.569621 5.342717 32 H 2.099577 2.151986 6.398114 9.764593 1.080719 33 H 3.230004 2.150677 6.133191 12.301209 3.149908 34 H 3.211034 4.971257 1.980657 8.182123 4.332988 35 H 5.108511 6.102238 3.321218 10.943791 6.143109 36 H 6.971900 8.971985 3.350852 7.706127 8.278086 37 H 6.975640 9.170293 4.068836 5.637080 8.198675 38 H 8.161109 10.398732 5.836393 3.487354 9.230239 39 H 6.662851 8.734949 4.893382 3.488284 7.540947 40 H 5.157544 7.243193 2.520718 5.648094 6.253168 41 H 4.111629 4.389525 4.986048 10.810997 4.449072 42 H 7.006151 6.006461 8.299224 14.989419 6.942941 43 H 6.628011 5.931865 7.431489 14.702405 6.852213 44 H 3.263929 3.971581 4.035148 10.905855 4.128779 45 H 2.520534 4.196359 2.732925 9.136604 3.755407 46 H 5.582468 6.869945 2.968777 9.613757 6.583300 47 H 6.623251 7.853284 3.464885 10.531771 7.699150 48 H 6.029784 6.830698 4.169733 11.309442 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956825 2.518865 1.506650 2.483361 17 C 7.216159 4.762600 4.810861 3.914174 4.677957 18 C 6.679935 4.355456 4.268885 3.669825 4.344527 19 C 10.412369 8.932991 8.937469 8.922833 9.255407 20 C 7.406580 5.333710 5.287478 4.936685 5.475807 21 C 8.395578 6.366469 6.524373 6.143408 6.765583 22 C 9.282164 7.446357 7.594301 7.342914 7.879951 23 C 9.283151 7.636325 7.628850 7.537186 7.918839 24 C 8.400450 6.804194 6.608338 6.600208 6.859841 25 C 7.416295 5.607084 5.351325 5.237280 5.549160 26 C 3.205054 2.506499 1.523989 2.531164 3.006680 27 C 3.591345 3.568494 2.536906 3.623828 3.675710 28 C 4.220115 4.698523 3.806954 4.769012 4.684295 29 C 4.521519 5.054151 4.348048 5.121370 5.137965 30 C 4.215632 4.367803 3.843125 4.414513 4.680405 31 C 3.560061 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181539 6.618159 7.567669 33 H 1.081516 2.857156 3.536848 4.810825 5.839702 34 H 4.344976 2.644023 1.931055 2.511135 3.073756 35 H 4.878027 2.762759 2.165340 1.093001 2.159957 36 H 8.138869 5.719265 5.868843 4.950112 5.679084 37 H 8.631083 6.513499 6.807166 6.304113 7.042807 38 H 10.121056 8.306004 8.554366 8.274368 8.861082 39 H 8.655248 7.268811 6.957641 7.080554 7.202578 40 H 6.862951 5.126698 4.639449 4.612942 4.771943 41 H 3.903428 3.820203 2.739498 3.875164 3.819333 42 H 5.345160 6.099150 5.430978 6.173194 6.107120 43 H 4.869479 5.044342 4.688180 5.085113 5.397606 44 H 2.736873 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000132 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155658 3.758783 2.487210 3.722257 1.400410 26 C 3.861042 6.236411 5.759130 10.320596 6.778018 27 C 4.886954 7.253014 6.586175 10.598131 7.418828 28 C 6.137007 8.538148 7.936203 11.945571 8.800206 29 C 6.574823 8.974280 8.560966 12.969353 9.574440 30 C 5.854367 8.178987 7.946971 12.751142 9.092721 31 C 4.506406 6.813608 6.585583 11.491125 7.752202 32 H 6.800951 8.037822 7.141581 9.013272 7.249210 33 H 5.688454 7.594474 7.199038 11.309647 8.077183 34 H 2.491260 4.247047 3.231132 7.128113 3.831408 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735062 2.724640 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185286 5.879523 4.636443 2.673570 3.405780 40 H 3.776131 4.027196 2.685655 4.597741 2.150616 41 H 4.925262 7.181245 6.338299 9.865976 6.985614 42 H 7.639988 10.041029 9.639103 13.994537 10.647896 43 H 6.488040 8.719379 8.630783 13.625208 9.850584 44 H 3.343506 5.070271 4.941664 9.816793 6.063074 45 H 2.571179 3.923024 3.505252 8.052794 4.428906 46 H 2.756833 4.791362 4.174464 8.554555 5.069101 47 H 2.695185 4.494768 4.396066 9.427290 5.581520 48 H 3.437663 5.711758 5.399377 10.229859 6.521320 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087107 9.049363 7.956393 6.741330 27 C 8.739955 9.658233 9.424154 8.217680 7.125125 28 C 10.121853 11.044152 10.792491 9.567720 8.495588 29 C 10.855162 11.876525 11.753641 10.587217 9.434973 30 C 10.305360 11.424062 11.462443 10.392174 9.154355 31 C 8.942303 10.082117 10.176083 9.154715 7.887641 32 H 8.048627 8.503673 8.213245 7.426082 6.909683 33 H 9.089044 10.063272 10.127667 9.232927 8.166660 34 H 5.156350 6.042676 5.873911 4.757731 3.575193 35 H 6.798049 8.069636 8.394675 7.545849 6.169768 36 H 2.924915 4.245386 5.261085 5.279708 4.283408 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328020 9.131643 8.763875 7.502313 6.510994 42 H 11.934489 12.946271 12.797302 11.611526 10.479484 43 H 11.012999 12.183749 12.307871 11.286773 10.016950 44 H 7.009466 8.170194 8.489738 7.732916 6.498139 45 H 5.364075 6.455499 6.741270 6.028870 4.846332 46 H 6.425913 7.411609 7.280967 6.125823 4.894388 47 H 6.780940 7.934584 8.076272 7.110983 5.798713 48 H 7.825982 8.926871 8.916408 7.805818 6.523939 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465458 6.248041 7.018918 7.073687 33 H 3.043391 3.535412 3.903450 3.882107 3.429777 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021422 4.065675 36 H 7.287452 8.326988 9.605659 10.008382 9.166605 37 H 8.326561 9.166720 10.530617 11.147794 10.474284 38 H 10.060953 10.677080 12.063208 12.864158 12.365078 39 H 8.193262 8.272374 9.574365 10.688325 10.633531 40 H 5.931993 6.200000 7.550968 8.542338 8.354813 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347706 3.694706 4.801064 5.517385 5.290652 47 H 4.007776 4.731273 5.657179 5.990692 5.435994 48 H 2.667941 3.178248 3.939110 4.281679 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961650 4.921645 0.000000 35 H 2.796338 7.125307 4.721921 3.516440 0.000000 36 H 7.805351 8.858864 8.519257 5.287658 5.201736 37 H 9.092725 8.513594 9.254401 5.685316 6.805147 38 H 11.009558 9.271963 10.903657 7.066659 8.938742 39 H 9.468663 7.461615 9.518525 5.038121 8.088729 40 H 7.144341 6.516149 7.579540 2.784511 5.628416 41 H 3.371822 5.125760 4.123356 3.185478 4.516190 42 H 3.388289 7.777657 4.644112 6.937030 6.028227 43 H 2.134511 7.867199 3.944008 6.556891 4.533774 44 H 2.798983 5.164916 2.695698 3.630439 2.580867 45 H 4.098877 4.603508 3.799225 2.525205 3.094372 46 H 4.288893 7.318325 6.175749 2.625898 3.062902 47 H 4.442379 8.544991 6.759645 3.896209 2.514976 48 H 3.112243 7.776654 5.646726 3.726864 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753327 4.298055 4.959663 2.479334 0.000000 41 H 8.258021 8.867484 10.173482 7.452268 5.538331 42 H 11.070589 12.230882 13.938232 11.673662 9.567535 43 H 9.655077 11.096181 13.091520 11.582415 9.261751 44 H 5.956431 7.008759 8.972752 8.261396 6.070484 45 H 4.828890 5.473661 7.276924 6.600774 4.537925 46 H 5.804504 6.861502 8.438875 6.353990 4.009674 47 H 5.388466 6.969269 8.867966 7.527762 5.133130 48 H 6.710670 8.105676 9.918614 8.071425 5.681082 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523193 6.480483 6.127444 4.755515 4.377117 47 H 4.896286 6.911274 6.020661 4.916140 4.848290 48 H 3.518214 5.184319 4.622888 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996185140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000002 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2793 393. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1615 1396. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000003009 -0.000001330 2 9 -0.000000971 -0.000001347 -0.000000280 3 9 0.000001114 0.000003011 0.000000923 4 8 0.000000440 0.000000874 0.000000243 5 7 -0.000002081 0.000000896 0.000000842 6 7 -0.000002009 0.000001340 0.000001252 7 7 -0.000003125 0.000002238 0.000001806 8 7 0.000000613 -0.000000985 -0.000000534 9 7 0.000001256 0.000001209 0.000000136 10 6 -0.000002666 0.000002296 0.000001780 11 6 -0.000002535 0.000001245 0.000001197 12 6 -0.000001505 -0.000000373 0.000000296 13 6 -0.000000086 0.000000079 0.000000005 14 6 0.000000586 -0.000001134 -0.000000612 15 6 0.000001916 -0.000000869 -0.000000914 16 6 0.000000281 -0.000001532 -0.000000869 17 6 0.000000187 -0.000002711 -0.000001189 18 6 0.000000467 -0.000001600 -0.000000691 19 6 0.000001241 0.000000701 0.000000073 20 6 0.000000618 -0.000000969 -0.000000565 21 6 0.000000198 -0.000001478 -0.000000786 22 6 0.000000317 -0.000000918 -0.000000485 23 6 0.000000872 0.000000199 -0.000000232 24 6 0.000001373 0.000000702 -0.000000194 25 6 0.000001147 0.000000150 -0.000000257 26 6 0.000000029 0.000000418 0.000000163 27 6 0.000000527 0.000001555 0.000000478 28 6 0.000000542 0.000001905 0.000000736 29 6 0.000000138 0.000001253 0.000000450 30 6 -0.000000426 0.000000140 0.000000164 31 6 -0.000000489 -0.000000265 0.000000124 32 1 -0.000002877 0.000003009 0.000002102 33 1 -0.000002594 0.000000826 0.000001168 34 1 0.000000522 0.000000569 0.000000088 35 1 0.000000129 -0.000001779 -0.000000793 36 1 0.000000026 -0.000003401 -0.000001426 37 1 -0.000000299 -0.000002341 -0.000000896 38 1 0.000000028 -0.000001359 -0.000000564 39 1 0.000001863 0.000001551 0.000000134 40 1 0.000001549 0.000000552 -0.000000216 41 1 0.000000889 0.000002118 0.000000615 42 1 0.000000161 0.000001592 0.000000616 43 1 -0.000000815 -0.000000429 0.000000046 44 1 -0.000001887 -0.000000913 0.000000151 45 1 -0.000001512 -0.000000573 0.000000212 46 1 0.000002323 -0.000000185 -0.000000759 47 1 0.000002355 -0.000001650 -0.000001379 48 1 0.000002019 -0.000000608 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003401 RMS 0.000001285 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 0.000000047 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 7.28D-12 DEPred=-6.27D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.41039730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70145 0.29855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 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D98 -3.13395 0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.620357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.946456 6.664004 2 9 0 -2.012776 10.802653 2.890078 3 9 0 2.348967 9.531839 -0.058566 4 8 0 1.107072 8.410624 4.440548 5 7 0 1.134678 11.169459 5.058023 6 7 0 2.181924 10.899831 5.862986 7 7 0 2.704215 12.552595 4.414237 8 7 0 -0.482833 7.355929 6.490468 9 7 0 3.712422 4.226415 12.040542 10 6 0 3.095899 11.753391 5.441926 11 6 0 1.464767 12.150865 4.199222 12 6 0 -0.086650 10.392495 5.137520 13 6 0 -0.045099 9.172599 4.181971 14 6 0 -1.330107 8.307385 4.365558 15 6 0 -1.303062 7.078791 3.446434 16 6 0 -1.462961 7.860285 5.798195 17 6 0 -2.194798 7.255394 8.035215 18 6 0 -0.875940 7.013125 7.769414 19 6 0 2.938032 4.699562 11.321386 20 6 0 0.107558 6.424897 8.696864 21 6 0 -0.142923 6.372965 10.074329 22 6 0 0.779640 5.805080 10.938671 23 6 0 1.975820 5.286818 10.428247 24 6 0 2.242460 5.340908 9.055924 25 6 0 1.310288 5.907879 8.199590 26 6 0 0.060300 9.664762 2.743497 27 6 0 1.174478 9.354228 1.964871 28 6 0 1.264592 9.844098 0.671032 29 6 0 0.284930 10.642512 0.103251 30 6 0 -0.831515 10.958394 0.871065 31 6 0 -0.921438 10.467680 2.162822 32 1 0 4.075773 11.805672 5.894769 33 1 0 0.778510 12.534896 3.456761 34 1 0 0.975844 7.977023 5.303240 35 1 0 -2.195572 8.927436 4.118259 36 1 0 -2.751357 7.050618 8.937669 37 1 0 -1.057002 6.793783 10.479169 38 1 0 0.584506 5.767995 12.004335 39 1 0 3.171533 4.938086 8.668735 40 1 0 1.505964 5.947324 7.134323 41 1 0 1.965204 8.737780 2.372424 42 1 0 0.398065 11.004598 -0.911447 43 1 0 -1.631129 11.579080 0.484351 44 1 0 -0.934581 11.038101 4.903033 45 1 0 -0.171747 10.052243 6.171084 46 1 0 -0.414865 6.478787 3.655046 47 1 0 -2.190690 6.464231 3.610623 48 1 0 -1.282616 7.385443 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827378 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661101 4.226016 4.800151 0.000000 5 N 5.455187 3.839401 5.507794 2.827227 0.000000 6 N 5.986298 5.142288 6.079810 3.061828 1.348105 7 N 7.641787 5.256934 5.408987 4.439311 2.188829 8 N 2.555538 5.213774 7.459459 2.800420 4.383065 9 N 9.343930 12.639454 13.281377 9.058442 10.178713 10 C 7.259354 5.789161 5.979015 4.016502 2.082005 11 C 6.584724 3.952826 5.076403 3.765048 1.345234 12 C 4.072771 2.988174 5.802782 2.416311 1.449703 13 C 4.022299 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723099 3.831498 5.624925 2.927591 5.027262 16 C 1.734242 4.173364 7.185160 2.958234 4.271559 17 C 1.717015 6.252089 9.557055 5.015829 5.938770 18 C 2.539577 6.281786 8.832962 4.119065 5.354376 19 C 8.188858 11.525848 12.377448 8.029342 9.183756 20 C 3.984578 7.574914 9.556912 4.801913 6.066878 21 C 4.696789 8.644764 10.902456 6.119969 7.057049 22 C 6.071794 9.876901 11.717113 7.008686 7.967725 23 C 6.755483 10.156639 11.319571 6.809216 8.009512 24 C 6.293525 9.271210 10.032406 5.658087 7.154187 25 C 4.977552 7.949370 9.077945 4.520556 6.130621 26 C 5.240626 2.369373 3.620390 2.355542 2.962336 27 C 6.417443 3.621123 2.346331 2.650266 3.586675 28 C 7.575652 4.072362 1.343759 4.035953 4.584665 29 C 7.801421 3.615453 2.349474 4.946654 5.054653 30 C 6.868314 2.344365 3.607595 4.794837 4.630452 31 C 5.548492 1.353561 4.062747 3.678909 3.619710 32 H 8.064218 6.863282 6.602604 4.738597 3.123292 33 H 6.733510 3.333627 4.882849 4.252695 2.134318 34 H 4.167521 4.768583 5.749077 0.974407 3.205778 35 H 2.834132 2.249062 6.201936 3.358337 4.123154 36 H 2.452944 7.155182 10.634943 6.079572 6.864239 37 H 4.417863 8.635904 11.407955 6.615311 7.303343 38 H 6.771310 10.731418 12.759053 8.029162 8.816447 39 H 7.120637 9.729495 9.896715 5.847912 7.484385 40 H 4.918398 7.346385 8.080660 3.671973 5.632013 41 H 6.582739 4.511761 2.586023 2.262865 3.716892 42 H 8.833879 4.506055 2.588908 5.989595 6.017006 43 H 7.290976 2.556563 4.508561 5.760934 5.360593 44 H 4.095650 2.295631 6.137424 3.359446 2.079209 45 H 3.531175 3.836340 6.740428 2.706483 2.047883 46 H 4.207326 4.672721 5.545341 2.581724 5.135352 47 H 3.480921 4.401449 6.594062 3.918222 5.940726 48 H 4.619030 3.528788 4.881744 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478159 6.439981 0.000000 9 N 9.221666 11.335885 7.628718 0.000000 10 C 1.319547 1.359518 5.765799 10.028819 0.000000 11 C 2.201706 1.320549 5.659891 11.372562 2.088753 12 C 2.435184 3.602513 3.347859 10.005259 3.474669 13 C 3.281582 4.363147 2.970027 10.017028 4.256037 14 C 4.614914 5.856614 2.477576 10.049219 5.711660 15 C 5.708345 6.852550 3.164763 10.351320 6.721959 16 C 4.746391 6.426388 1.301641 8.885747 6.005531 17 C 6.095589 8.072927 2.308068 7.753232 7.412733 18 C 5.300141 7.400031 1.381214 6.860128 6.607786 19 C 8.295130 10.461048 6.488172 1.157900 9.184197 20 C 5.688488 7.914051 2.466488 5.385959 6.922257 21 C 6.605516 8.850461 3.731730 4.830875 7.803723 22 C 7.327037 9.581294 4.877036 3.508207 8.423875 23 C 7.238094 9.459936 5.082548 2.596101 8.242241 24 C 6.410939 8.588766 4.250775 3.508680 7.410079 25 C 5.580238 7.773300 2.869360 4.832234 6.705455 26 C 3.969621 4.256904 4.434580 11.373156 4.567138 27 C 4.312671 4.309181 5.217366 11.586836 4.640879 28 C 5.377031 4.839427 6.565845 12.915727 5.455321 29 C 6.069542 5.299618 7.224101 13.979017 6.134904 30 C 5.831253 5.253278 6.684087 13.810290 6.078600 31 C 4.848590 4.749853 5.348261 12.569623 5.342713 32 H 2.099577 2.151986 6.398122 9.764614 1.080719 33 H 3.230004 2.150677 6.133194 12.301219 3.149908 34 H 3.211036 4.971263 1.980658 8.182124 4.332993 35 H 5.108512 6.102237 3.321218 10.943792 6.143109 36 H 6.971900 8.971982 3.350852 7.706126 8.278085 37 H 6.975631 9.170282 4.068834 5.637080 8.198665 38 H 8.161106 10.398728 5.836392 3.487354 9.230236 39 H 6.662879 8.734980 4.893383 3.488284 7.540981 40 H 5.157572 7.243223 2.520720 5.648094 6.253200 41 H 4.111625 4.389528 4.986049 10.810999 4.449071 42 H 7.006145 6.006457 8.299224 14.989422 6.942935 43 H 6.628007 5.931858 7.431489 14.702407 6.852207 44 H 3.263929 3.971580 4.035148 10.905858 4.128779 45 H 2.520535 4.196359 2.732928 9.136607 3.755408 46 H 5.582468 6.869947 2.968773 9.613752 6.583301 47 H 6.623251 7.853284 3.464883 10.531766 7.699151 48 H 6.029781 6.830697 4.169731 11.309438 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956824 2.518865 1.506650 2.483361 17 C 7.216155 4.762596 4.810860 3.914174 4.677959 18 C 6.679937 4.355455 4.268885 3.669825 4.344526 19 C 10.412380 8.932995 8.937471 8.922833 9.255403 20 C 7.406585 5.333711 5.287479 4.936684 5.475806 21 C 8.395574 6.366464 6.524370 6.143407 6.765582 22 C 9.282163 7.446354 7.594299 7.342913 7.879950 23 C 9.283160 7.636328 7.628852 7.537186 7.918835 24 C 8.400468 6.804202 6.608343 6.600208 6.859835 25 C 7.416312 5.607093 5.351330 5.237281 5.549155 26 C 3.205054 2.506499 1.523988 2.531164 3.006680 27 C 3.591346 3.568494 2.536906 3.623828 3.675710 28 C 4.220115 4.698523 3.806954 4.769012 4.684296 29 C 4.521518 5.054151 4.348048 5.121369 5.137966 30 C 4.215629 4.367803 3.843125 4.414513 4.680406 31 C 3.560058 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181539 6.618160 7.567669 33 H 1.081516 2.857155 3.536849 4.810824 5.839703 34 H 4.344981 2.644024 1.931055 2.511135 3.073754 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138864 5.719260 5.868841 4.950112 5.679086 37 H 8.631070 6.513488 6.807159 6.304111 7.042808 38 H 10.121051 8.305997 8.554362 8.274367 8.861082 39 H 8.655274 7.268824 6.957648 7.080555 7.202572 40 H 6.862975 5.126713 4.639459 4.612943 4.771936 41 H 3.903432 3.820202 2.739498 3.875164 3.819332 42 H 5.345159 6.099150 5.430978 6.173194 6.107121 43 H 4.869475 5.044342 4.688180 5.085113 5.397607 44 H 2.736871 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188677 46 H 6.000134 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715924 3.024377 2.501949 3.721252 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236410 5.759129 10.320598 6.778019 27 C 4.886954 7.253013 6.586175 10.598133 7.418829 28 C 6.137007 8.538148 7.936203 11.945573 8.800207 29 C 6.574822 8.974278 8.560965 12.969355 9.574441 30 C 5.854366 8.178985 7.946970 12.751144 9.092721 31 C 4.506406 6.813606 6.585583 11.491127 7.752202 32 H 6.800955 8.037824 7.141588 9.013292 7.249221 33 H 5.688453 7.594468 7.199037 11.309656 8.077186 34 H 2.491260 4.247047 3.231133 7.128115 3.831409 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818065 2.735064 2.724640 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776132 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181246 6.338300 9.865979 6.985615 42 H 7.639988 10.041028 9.639103 13.994539 10.647897 43 H 6.488039 8.719377 8.630782 13.625210 9.850584 44 H 3.343503 5.070265 4.941661 9.816795 6.063073 45 H 2.571179 3.923020 3.505251 8.052797 4.428907 46 H 2.756832 4.791363 4.174462 8.554550 5.069098 47 H 2.695186 4.494772 4.396066 9.427286 5.581518 48 H 3.437663 5.711760 5.399376 10.229855 6.521318 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038552 9.087105 9.049364 7.956398 6.741335 27 C 8.739953 9.658231 9.424156 8.217685 7.125131 28 C 10.121850 11.044151 10.792493 9.567725 8.495593 29 C 10.855159 11.876523 11.753642 10.587222 9.434978 30 C 10.305356 11.424060 11.462444 10.392178 9.154359 31 C 8.942299 10.082114 10.176084 9.154720 7.887646 32 H 8.048628 8.503679 8.213263 7.426110 6.909709 33 H 9.089039 10.063270 10.127675 9.232943 8.166674 34 H 5.156348 6.042674 5.873913 4.757736 3.575199 35 H 6.798048 8.069636 8.394675 7.545850 6.169769 36 H 2.924917 4.245387 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328018 9.131642 8.763877 7.502318 6.511000 42 H 11.934486 12.946269 12.797304 11.611531 10.479489 43 H 11.012995 12.183747 12.307872 11.286777 10.016954 44 H 7.009459 8.170189 8.489740 7.732923 6.498146 45 H 5.364069 6.455495 6.741273 6.028878 4.846341 46 H 6.425911 7.411606 7.280962 6.125816 4.894381 47 H 6.780942 7.934585 8.076268 7.110976 5.798706 48 H 7.825981 8.926869 8.916404 7.805813 6.523935 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535164 5.465454 6.248035 7.018911 7.073681 33 H 3.043392 3.535417 3.903454 3.882109 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021999 4.969545 5.021420 4.065674 36 H 7.287451 8.326987 9.605658 10.008380 9.166602 37 H 8.326554 9.166714 10.530612 11.147787 10.474277 38 H 10.060949 10.677077 12.063204 12.864154 12.365073 39 H 8.193270 8.272383 9.574374 10.688333 10.633539 40 H 5.932002 6.200009 7.550977 8.542347 8.354821 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347707 3.694708 4.801067 5.517388 5.290655 47 H 4.007776 4.731273 5.657179 5.990692 5.435994 48 H 2.667941 3.178247 3.939110 4.281680 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961655 4.921649 0.000000 35 H 2.796337 7.125308 4.721918 3.516440 0.000000 36 H 7.805349 8.858865 8.519250 5.287658 5.201736 37 H 9.092718 8.513586 9.254388 5.685311 6.805145 38 H 11.009554 9.271962 10.903651 7.066655 8.938742 39 H 9.468670 7.461653 9.518547 5.038128 8.088731 40 H 7.144349 6.516184 7.579562 2.784523 5.628418 41 H 3.371822 5.125757 4.123363 3.185478 4.516189 42 H 3.388289 7.777650 4.644114 6.937030 6.028225 43 H 2.134511 7.867192 3.944004 6.556891 4.533773 44 H 2.798983 5.164916 2.695696 3.630439 2.580867 45 H 4.098877 4.603509 3.799224 2.525205 3.094374 46 H 4.288895 7.318326 6.175753 2.625895 3.062902 47 H 4.442379 8.544992 6.759645 3.896208 2.514975 48 H 3.112245 7.776652 5.646727 3.726861 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305000 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479335 0.000000 41 H 8.258021 8.867478 10.173478 7.452277 5.538342 42 H 11.070588 12.230876 13.938228 11.673670 9.567543 43 H 9.655075 11.096174 13.091515 11.582422 9.261758 44 H 5.956424 7.008746 8.972744 8.261408 6.070496 45 H 4.828885 5.473649 7.276917 6.600786 4.537941 46 H 5.804506 6.861502 8.438874 6.353981 4.009664 47 H 5.388471 6.969274 8.867968 7.527752 5.133119 48 H 6.710672 8.105676 9.918613 8.071418 5.681076 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523194 6.480485 6.127446 4.755514 4.377116 47 H 4.896286 6.911274 6.020661 4.916139 4.848291 48 H 3.518212 5.184319 4.622890 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722540 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995528408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1400 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000003055 -0.000001294 2 9 -0.000000992 -0.000001324 -0.000000274 3 9 0.000001086 0.000003004 0.000000946 4 8 0.000000439 0.000000886 0.000000256 5 7 -0.000002083 0.000000741 0.000000869 6 7 -0.000002098 0.000001483 0.000001329 7 7 -0.000003013 0.000002173 0.000001778 8 7 0.000000632 -0.000000907 -0.000000639 9 7 0.000001298 0.000001209 0.000000163 10 6 -0.000002661 0.000002292 0.000001697 11 6 -0.000002526 0.000001319 0.000001280 12 6 -0.000001456 -0.000000307 0.000000294 13 6 -0.000000097 -0.000000014 0.000000024 14 6 0.000000561 -0.000001126 -0.000000604 15 6 0.000001905 -0.000000881 -0.000000923 16 6 0.000000387 -0.000001531 -0.000000823 17 6 0.000000112 -0.000002715 -0.000001192 18 6 0.000000414 -0.000001573 -0.000000725 19 6 0.000000967 0.000000842 -0.000000162 20 6 0.000000614 -0.000000967 -0.000000591 21 6 0.000000184 -0.000001544 -0.000000629 22 6 0.000000447 -0.000001017 -0.000000538 23 6 0.000001001 0.000000141 -0.000000166 24 6 0.000001393 0.000000722 0.000000032 25 6 0.000001275 0.000000140 -0.000000281 26 6 0.000000006 0.000000427 0.000000171 27 6 0.000000528 0.000001545 0.000000489 28 6 0.000000580 0.000001926 0.000000645 29 6 0.000000109 0.000001251 0.000000496 30 6 -0.000000423 0.000000142 0.000000175 31 6 -0.000000468 -0.000000254 0.000000039 32 1 -0.000002888 0.000002999 0.000002098 33 1 -0.000002630 0.000000841 0.000001130 34 1 0.000000510 0.000000577 0.000000089 35 1 0.000000144 -0.000001787 -0.000000782 36 1 0.000000011 -0.000003407 -0.000001431 37 1 -0.000000337 -0.000002379 -0.000000906 38 1 -0.000000012 -0.000001383 -0.000000607 39 1 0.000001845 0.000001612 0.000000124 40 1 0.000001561 0.000000588 -0.000000232 41 1 0.000000898 0.000002100 0.000000620 42 1 0.000000164 0.000001590 0.000000619 43 1 -0.000000801 -0.000000431 0.000000050 44 1 -0.000001889 -0.000000916 0.000000163 45 1 -0.000001518 -0.000000592 0.000000196 46 1 0.000002327 -0.000000188 -0.000000758 47 1 0.000002360 -0.000001651 -0.000001379 48 1 0.000002014 -0.000000607 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000035 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -9.09D-12 DEPred=-8.62D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.55781816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 -0.00000 2.13678 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12097 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23394 0.00000 0.00000 -0.00000 -0.00000 1.23394 D6 -0.88610 -0.00000 0.00000 -0.00000 -0.00000 -0.88610 D7 -2.98416 0.00000 0.00000 -0.00000 -0.00000 -2.98417 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.042011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.946448 6.664005 2 9 0 -2.012775 10.802660 2.890077 3 9 0 2.348960 9.531823 -0.058569 4 8 0 1.107067 8.410622 4.440548 5 7 0 1.134686 11.169455 5.058024 6 7 0 2.181926 10.899826 5.862995 7 7 0 2.704237 12.552573 4.414234 8 7 0 -0.482835 7.355937 6.490471 9 7 0 3.712432 4.226430 12.040540 10 6 0 3.095910 11.753375 5.441933 11 6 0 1.464788 12.150851 4.199216 12 6 0 -0.086648 10.392499 5.137519 13 6 0 -0.045103 9.172601 4.181972 14 6 0 -1.330113 8.307392 4.365562 15 6 0 -1.303077 7.078799 3.446435 16 6 0 -1.462965 7.860290 5.798198 17 6 0 -2.194803 7.255385 8.035214 18 6 0 -0.875943 7.013126 7.769415 19 6 0 2.938039 4.699574 11.321384 20 6 0 0.107558 6.424900 8.696864 21 6 0 -0.142940 6.372930 10.074325 22 6 0 0.779625 5.805048 10.938666 23 6 0 1.975825 5.286828 10.428246 24 6 0 2.242482 5.340956 9.055928 25 6 0 1.310307 5.907923 8.199594 26 6 0 0.060297 9.664762 2.743497 27 6 0 1.174473 9.354222 1.964870 28 6 0 1.264588 9.844089 0.671030 29 6 0 0.284928 10.642505 0.103249 30 6 0 -0.831515 10.958393 0.871063 31 6 0 -0.921439 10.467681 2.162820 32 1 0 4.075782 11.805651 5.894780 33 1 0 0.778537 12.534881 3.456749 34 1 0 0.975839 7.977025 5.303242 35 1 0 -2.195577 8.927448 4.118266 36 1 0 -2.751363 7.050604 8.937666 37 1 0 -1.057035 6.793714 10.479163 38 1 0 0.584477 5.767933 12.004326 39 1 0 3.171570 4.938166 8.668741 40 1 0 1.505997 5.947397 7.134332 41 1 0 1.965196 8.737771 2.372423 42 1 0 0.398064 11.004590 -0.911450 43 1 0 -1.631127 11.579081 0.484348 44 1 0 -0.934574 11.038109 4.903030 45 1 0 -0.171748 10.052248 6.171083 46 1 0 -0.414880 6.478793 3.655041 47 1 0 -2.190706 6.464241 3.610629 48 1 0 -1.282638 7.385453 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827390 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661102 4.226017 4.800150 0.000000 5 N 5.455200 3.839407 5.507796 2.827224 0.000000 6 N 5.986305 5.142295 6.079823 3.061831 1.348105 7 N 7.641801 5.256943 5.408984 4.439301 2.188829 8 N 2.555538 5.213776 7.459455 2.800417 4.383058 9 N 9.343931 12.639453 13.281366 9.058436 10.178698 10 C 7.259362 5.789170 5.979025 4.016498 2.082005 11 C 6.584741 3.952835 5.076397 3.765038 1.345234 12 C 4.072785 2.988176 5.802782 2.416311 1.449702 13 C 4.022305 2.863184 4.882905 1.405336 2.479273 14 C 2.842521 2.978162 5.882835 2.440518 3.840071 15 C 3.723091 3.831494 5.624923 2.927594 5.027263 16 C 1.734243 4.173368 7.185159 2.958233 4.271560 17 C 1.717014 6.252099 9.557054 5.015829 5.938780 18 C 2.539577 6.281792 8.832960 4.119064 5.354377 19 C 8.188858 11.525848 12.377438 8.029337 9.183742 20 C 3.984579 7.574918 9.556906 4.801910 6.066873 21 C 4.696788 8.644779 10.902463 6.119979 7.057071 22 C 6.071794 9.876913 11.717117 7.008693 7.967740 23 C 6.755483 10.156640 11.319563 6.809212 8.009501 24 C 6.293527 9.271200 10.032385 5.658069 7.154149 25 C 4.977554 7.949359 9.077924 4.520535 6.130581 26 C 5.240631 2.369373 3.620390 2.355542 2.962339 27 C 6.417446 3.621123 2.346331 2.650265 3.586677 28 C 7.575655 4.072363 1.343759 4.035952 4.584669 29 C 7.801426 3.615453 2.349474 4.946653 5.054657 30 C 6.868322 2.344364 3.607595 4.794837 4.630457 31 C 5.548501 1.353561 4.062746 3.678909 3.619716 32 H 8.064224 6.863291 6.602618 4.738595 3.123292 33 H 6.733530 3.333636 4.882831 4.252682 2.134318 34 H 4.167521 4.768584 5.749076 0.974407 3.205772 35 H 2.834133 2.249064 6.201938 3.358337 4.123153 36 H 2.452943 7.155193 10.634942 6.079573 6.864251 37 H 4.417861 8.635932 11.407973 6.615331 7.303390 38 H 6.771308 10.731437 12.759064 8.029175 8.816478 39 H 7.120640 9.729476 9.896682 5.847884 7.484326 40 H 4.918402 7.346362 8.080626 3.671933 5.631946 41 H 6.582739 4.511761 2.586023 2.262864 3.716892 42 H 8.833884 4.506055 2.588908 5.989594 6.017011 43 H 7.290985 2.556563 4.508561 5.760934 5.360600 44 H 4.095670 2.295634 6.137423 3.359446 2.079210 45 H 3.531188 3.836340 6.740429 2.706484 2.047882 46 H 4.207321 4.672715 5.545332 2.581726 5.135350 47 H 3.480906 4.401448 6.594061 3.918223 5.940726 48 H 4.619022 3.528780 4.881746 3.306445 5.218854 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478150 6.439970 0.000000 9 N 9.221645 11.335857 7.628718 0.000000 10 C 1.319547 1.359518 5.765787 10.028789 0.000000 11 C 2.201706 1.320549 5.659883 11.372542 2.088753 12 C 2.435184 3.602513 3.347857 10.005254 3.474669 13 C 3.281585 4.363144 2.970025 10.017024 4.256037 14 C 4.614914 5.856613 2.477577 10.049219 5.711659 15 C 5.708349 6.852547 3.164768 10.351327 6.721960 16 C 4.746389 6.426387 1.301641 8.885747 6.005528 17 C 6.095592 8.072936 2.308068 7.753233 7.412736 18 C 5.300136 7.400028 1.381214 6.860128 6.607780 19 C 8.295110 10.461022 6.488171 1.157901 9.184170 20 C 5.688478 7.914040 2.466488 5.385959 6.922244 21 C 6.605534 8.850482 3.731734 4.830875 7.803742 22 C 7.327049 9.581307 4.877038 3.508206 8.423885 23 C 7.238077 9.459915 5.082548 2.596100 8.242217 24 C 6.410891 8.588711 4.250773 3.508679 7.410021 25 C 5.580190 7.773247 2.869356 4.832234 6.705400 26 C 3.969630 4.256904 4.434578 11.373150 4.567144 27 C 4.312682 4.309177 5.217363 11.586829 4.640885 28 C 5.377043 4.839427 6.565842 12.915719 5.455330 29 C 6.069554 5.299623 7.224099 13.979010 6.134916 30 C 5.831264 5.253286 6.684086 13.810286 6.078611 31 C 4.848599 4.749859 5.348260 12.569619 5.342722 32 H 2.099577 2.151986 6.398109 9.764578 1.080719 33 H 3.230004 2.150677 6.133188 12.301202 3.149908 34 H 3.211034 4.971251 1.980654 8.182120 4.332985 35 H 5.108511 6.102238 3.321217 10.943790 6.143109 36 H 6.971905 8.971994 3.350852 7.706129 8.278092 37 H 6.975675 9.170332 4.068840 5.637079 8.198712 38 H 8.161135 10.398761 5.836395 3.487354 9.230266 39 H 6.662807 8.734897 4.893379 3.488284 7.540894 40 H 5.157493 7.243139 2.520713 5.648093 6.253112 41 H 4.111635 4.389519 4.986045 10.810990 4.449075 42 H 7.006157 6.006463 8.299222 14.989414 6.942948 43 H 6.628016 5.931869 7.431489 14.702404 6.852219 44 H 3.263928 3.971583 4.035149 10.905855 4.128780 45 H 2.520533 4.196360 2.732925 9.136604 3.755407 46 H 5.582471 6.869939 2.968781 9.613762 6.583300 47 H 6.623252 7.853282 3.464886 10.531772 7.699150 48 H 6.029790 6.830697 4.169736 11.309447 6.893064 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339167 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826960 3.914086 2.550984 1.534590 0.000000 16 C 5.434831 2.956827 2.518865 1.506650 2.483361 17 C 7.216167 4.762608 4.810864 3.914174 4.677954 18 C 6.679937 4.355460 4.268886 3.669825 4.344527 19 C 10.412362 8.932990 8.937467 8.922833 9.255409 20 C 7.406579 5.333713 5.287478 4.936685 5.475809 21 C 8.395597 6.366486 6.524382 6.143411 6.765581 22 C 9.282179 7.446371 7.594308 7.342916 7.879950 23 C 9.283145 7.636325 7.628849 7.537186 7.918841 24 C 8.400424 6.804179 6.608328 6.600206 6.859847 25 C 7.416269 5.607068 5.351313 5.237278 5.549166 26 C 3.205051 2.506500 1.523989 2.531164 3.006678 27 C 3.591340 3.568494 2.536906 3.623828 3.675709 28 C 4.220111 4.698524 3.806954 4.769012 4.684293 29 C 4.521518 5.054152 4.348048 5.121370 5.137962 30 C 4.215634 4.367804 3.843125 4.414513 4.680402 31 C 3.560063 3.090528 2.553854 3.112224 3.643877 32 H 3.132314 4.460523 5.181540 6.618159 7.567671 33 H 1.081516 2.857156 3.536843 4.810822 5.839697 34 H 4.344971 2.644023 1.931054 2.511135 3.073759 35 H 4.878027 2.762758 2.165340 1.093001 2.159957 36 H 8.138879 5.719273 5.868846 4.950112 5.679080 37 H 8.631120 6.513529 6.807182 6.304119 7.042803 38 H 10.121083 8.306025 8.554377 8.274372 8.861080 39 H 8.655206 7.268787 6.957624 7.080550 7.202587 40 H 6.862903 5.126666 4.639427 4.612937 4.771954 41 H 3.903421 3.820202 2.739497 3.875164 3.819332 42 H 5.345160 6.099151 5.430978 6.173195 6.107117 43 H 4.869482 5.044343 4.688181 5.085113 5.397603 44 H 2.736875 1.091227 2.188882 2.811074 4.234808 45 H 3.312196 1.091452 2.178620 2.765184 4.188677 46 H 6.000126 4.197924 2.769655 2.164778 1.091979 47 H 6.785765 4.710591 3.502179 2.169735 1.092029 48 H 5.787987 4.239838 2.811938 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715927 3.024374 2.501949 3.721251 1.401016 22 C 5.973077 4.402355 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939271 3.765082 2.455089 2.421108 25 C 4.155656 3.758786 2.487211 3.722256 1.400410 26 C 3.861042 6.236413 5.759130 10.320593 6.778018 27 C 4.886953 7.253014 6.586174 10.598126 7.418826 28 C 6.137007 8.538149 7.936202 11.945565 8.800204 29 C 6.574823 8.974282 8.560966 12.969348 9.574439 30 C 5.854368 8.178990 7.946973 12.751140 9.092721 31 C 4.506408 6.813613 6.585586 11.491124 7.752203 32 H 6.800950 8.037824 7.141579 9.013258 7.249204 33 H 5.688455 7.594483 7.199041 11.309641 8.077183 34 H 2.491259 4.247046 3.231131 7.128110 3.831406 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818070 2.735058 2.724641 4.588614 2.160762 38 H 6.861925 5.068606 4.649495 2.673397 3.405637 39 H 6.185285 5.879526 4.636443 2.673570 3.405780 40 H 3.776129 4.027200 2.685656 4.597740 2.150616 41 H 4.925261 7.181244 6.338296 9.865970 6.985610 42 H 7.639989 10.041031 9.639103 13.994533 10.647895 43 H 6.488042 8.719384 8.630786 13.625207 9.850585 44 H 3.343510 5.070281 4.941669 9.816793 6.063078 45 H 2.571180 3.923032 3.505257 8.052795 4.428909 46 H 2.756834 4.791361 4.174466 8.554560 5.069105 47 H 2.695184 4.494761 4.396064 9.427291 5.581519 48 H 3.437663 5.711755 5.399377 10.229863 6.521322 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038563 9.087113 9.049361 7.956382 6.741318 27 C 8.739962 9.658237 9.424150 8.217666 7.125111 28 C 10.121859 11.044157 10.792487 9.567706 8.495574 29 C 10.855169 11.876531 11.753637 10.587205 9.434961 30 C 10.305369 11.424070 11.462441 10.392164 9.154344 31 C 8.942312 10.082125 10.176082 9.154706 7.887631 32 H 8.048644 8.503686 8.213233 7.426044 6.909647 33 H 9.089063 10.063287 10.127663 9.232903 8.166636 34 H 5.156357 6.042680 5.873909 4.757719 3.575179 35 H 6.798052 8.069638 8.394674 7.545846 6.169764 36 H 2.924911 4.245384 5.261087 5.279713 4.283414 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875672 3.392192 2.145393 1.083807 41 H 8.328025 9.131646 8.763869 7.502298 6.510979 42 H 11.934497 12.946277 12.797299 11.611514 10.479472 43 H 11.013009 12.183758 12.307870 11.286764 10.016941 44 H 7.009484 8.170209 8.489739 7.732904 6.498126 45 H 5.364094 6.455515 6.741271 6.028856 4.846316 46 H 6.425913 7.411610 7.280972 6.125832 4.894397 47 H 6.780932 7.934577 8.076272 7.110991 5.798722 48 H 7.825982 8.926872 8.916411 7.805824 6.523946 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535171 5.465464 6.248049 7.018926 7.073694 33 H 3.043384 3.535401 3.903440 3.882100 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969548 5.021424 4.065677 36 H 7.287455 8.326988 9.605660 10.008384 9.166609 37 H 8.326577 9.166734 10.530632 11.147810 10.474302 38 H 10.060965 10.677090 12.063217 12.864169 12.365090 39 H 8.193244 8.272354 9.574344 10.688305 10.633514 40 H 5.931971 6.199975 7.550944 8.542317 8.354794 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916486 4.968057 4.034072 45 H 3.457216 4.471217 5.688320 6.113557 5.417251 46 H 3.347701 3.694700 4.801057 5.517378 5.290646 47 H 4.007776 4.731273 5.657179 5.990691 5.435994 48 H 2.667941 3.178251 3.939111 4.281677 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378864 0.000000 33 H 2.972791 4.165045 0.000000 34 H 4.434555 4.961648 4.921638 0.000000 35 H 2.796340 7.125307 4.721921 3.516440 0.000000 36 H 7.805356 8.858868 8.519270 5.287658 5.201736 37 H 9.092743 8.513630 9.254439 5.685328 6.805153 38 H 11.009571 9.271990 10.903684 7.066667 8.938746 39 H 9.468647 7.461556 9.518485 5.038103 8.088724 40 H 7.144322 6.516090 7.579496 2.784483 5.628410 41 H 3.371822 5.125764 4.123344 3.185477 4.516191 42 H 3.388288 7.777666 4.644106 6.937029 6.028229 43 H 2.134511 7.867206 3.944009 6.556891 4.533776 44 H 2.798984 5.164916 2.695702 3.630439 2.580867 45 H 4.098877 4.603507 3.799226 2.525204 3.094369 46 H 4.288887 7.318326 6.175740 2.625902 3.062902 47 H 4.442379 8.544992 6.759642 3.896210 2.514977 48 H 3.112239 7.776659 5.646720 3.726870 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304984 0.000000 38 H 4.709297 2.464328 0.000000 39 H 6.294112 4.960019 4.302056 0.000000 40 H 4.753335 4.298056 4.959663 2.479334 0.000000 41 H 8.258019 8.867495 10.173489 7.452245 5.538305 42 H 11.070592 12.230898 13.938243 11.673641 9.567514 43 H 9.655083 11.096200 13.091533 11.582398 9.261733 44 H 5.956443 7.008790 8.972774 8.261374 6.070457 45 H 4.828899 5.473694 7.276947 6.600751 4.537894 46 H 5.804502 6.861499 8.438874 6.354002 4.009690 47 H 5.388458 6.969255 8.867955 7.527775 5.133149 48 H 6.710666 8.105674 9.918613 8.071434 5.681092 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505840 0.000000 45 H 4.552384 7.168956 6.066298 1.778141 0.000000 46 H 3.523188 6.480475 6.127437 4.755515 4.377118 47 H 4.896286 6.911274 6.020661 4.916141 4.848290 48 H 3.518218 5.184316 4.622883 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722541 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996322868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000015 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3118 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3208 2677. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000161 -0.000003004 -0.000001355 2 9 -0.000000916 -0.000001370 -0.000000243 3 9 0.000001192 0.000002993 0.000000865 4 8 0.000000494 0.000000758 0.000000260 5 7 -0.000002033 0.000000982 0.000000949 6 7 -0.000002049 0.000001341 0.000001172 7 7 -0.000003015 0.000002383 0.000002000 8 7 0.000000573 -0.000000947 -0.000000474 9 7 0.000001186 0.000001254 0.000000082 10 6 -0.000002717 0.000002219 0.000001653 11 6 -0.000002571 0.000001012 0.000001191 12 6 -0.000001525 -0.000000527 0.000000275 13 6 -0.000000194 0.000000284 -0.000000041 14 6 0.000000665 -0.000001157 -0.000000617 15 6 0.000001990 -0.000000792 -0.000000838 16 6 0.000000321 -0.000001617 -0.000000803 17 6 0.000000106 -0.000002730 -0.000001203 18 6 0.000000479 -0.000001581 -0.000000806 19 6 0.000001342 0.000000650 0.000000144 20 6 0.000000668 -0.000000990 -0.000000496 21 6 0.000000165 -0.000001469 -0.000000829 22 6 0.000000473 -0.000000986 -0.000000538 23 6 0.000000803 0.000000229 -0.000000215 24 6 0.000001360 0.000000689 -0.000000079 25 6 0.000001128 0.000000159 -0.000000288 26 6 -0.000000084 0.000000421 0.000000186 27 6 0.000000636 0.000001530 0.000000408 28 6 0.000000387 0.000001942 0.000000860 29 6 0.000000174 0.000001259 0.000000381 30 6 -0.000000367 0.000000115 0.000000181 31 6 -0.000000534 -0.000000236 0.000000174 32 1 -0.000002883 0.000003031 0.000002090 33 1 -0.000002631 0.000000868 0.000001093 34 1 0.000000497 0.000000577 0.000000076 35 1 0.000000100 -0.000001735 -0.000000834 36 1 0.000000064 -0.000003405 -0.000001427 37 1 -0.000000310 -0.000002323 -0.000000921 38 1 0.000000035 -0.000001362 -0.000000567 39 1 0.000001843 0.000001563 0.000000143 40 1 0.000001515 0.000000570 -0.000000221 41 1 0.000000894 0.000002122 0.000000604 42 1 0.000000149 0.000001586 0.000000640 43 1 -0.000000807 -0.000000438 0.000000051 44 1 -0.000001927 -0.000000862 0.000000076 45 1 -0.000001488 -0.000000547 0.000000229 46 1 0.000002312 -0.000000185 -0.000000769 47 1 0.000002313 -0.000001669 -0.000001378 48 1 0.000002026 -0.000000605 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000056 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 2.46D-11 DEPred=-1.04D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.22127048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 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2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -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 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.470704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.946463 6.664004 2 9 0 -2.012776 10.802649 2.890080 3 9 0 2.348969 9.531848 -0.058566 4 8 0 1.107076 8.410624 4.440547 5 7 0 1.134674 11.169463 5.058021 6 7 0 2.181924 10.899836 5.862979 7 7 0 2.704201 12.552610 4.414236 8 7 0 -0.482831 7.355924 6.490467 9 7 0 3.712414 4.226402 12.040544 10 6 0 3.095893 11.753403 5.441920 11 6 0 1.464755 12.150873 4.199223 12 6 0 -0.086651 10.392493 5.137520 13 6 0 -0.045097 9.172598 4.181970 14 6 0 -1.330102 8.307380 4.365557 15 6 0 -1.303051 7.078785 3.446434 16 6 0 -1.462957 7.860283 5.798193 17 6 0 -2.194795 7.255401 8.035216 18 6 0 -0.875939 7.013126 7.769415 19 6 0 2.938026 4.699551 11.321388 20 6 0 0.107559 6.424895 8.696865 21 6 0 -0.142914 6.372982 10.074332 22 6 0 0.779646 5.805093 10.938674 23 6 0 1.975816 5.286811 10.428249 24 6 0 2.242448 5.340883 9.055923 25 6 0 1.310278 5.907856 8.199589 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174481 9.354232 1.964871 28 6 0 1.264594 9.844104 0.671032 29 6 0 0.284930 10.642516 0.103252 30 6 0 -0.831516 10.958394 0.871067 31 6 0 -0.921438 10.467679 2.162823 32 1 0 4.075769 11.805687 5.894759 33 1 0 0.778494 12.534904 3.456766 34 1 0 0.975848 7.977022 5.303239 35 1 0 -2.195569 8.927429 4.118254 36 1 0 -2.751353 7.050629 8.937672 37 1 0 -1.056986 6.793817 10.479173 38 1 0 0.584519 5.768023 12.004340 39 1 0 3.171513 4.938044 8.668732 40 1 0 1.505947 5.947288 7.134321 41 1 0 1.965208 8.737785 2.372423 42 1 0 0.398064 11.004604 -0.911446 43 1 0 -1.631132 11.579079 0.484353 44 1 0 -0.934584 11.038096 4.903032 45 1 0 -0.171745 10.052242 6.171084 46 1 0 -0.414856 6.478781 3.655053 47 1 0 -2.190681 6.464225 3.610619 48 1 0 -1.282600 7.385436 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827369 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661099 4.226016 4.800152 0.000000 5 N 5.455178 3.839396 5.507791 2.827230 0.000000 6 N 5.986294 5.142283 6.079802 3.061827 1.348105 7 N 7.641778 5.256927 5.408988 4.439319 2.188828 8 N 2.555538 5.213773 7.459462 2.800423 4.383070 9 N 9.343930 12.639455 13.281386 9.058447 10.178726 10 C 7.259348 5.789155 5.979009 4.016505 2.082005 11 C 6.584713 3.952820 5.076406 3.765055 1.345234 12 C 4.072762 2.988171 5.802781 2.416311 1.449703 13 C 4.022295 2.863181 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882835 2.440517 3.840071 15 C 3.723104 3.831501 5.624927 2.927588 5.027262 16 C 1.734242 4.173361 7.185162 2.958235 4.271559 17 C 1.717015 6.252082 9.557056 5.015829 5.938766 18 C 2.539577 6.281783 8.832966 4.119067 5.354377 19 C 8.188857 11.525849 12.377457 8.029347 9.183768 20 C 3.984578 7.574912 9.556917 4.801916 6.066883 21 C 4.696790 8.644756 10.902456 6.119966 7.057041 22 C 6.071795 9.876895 11.717114 7.008684 7.967721 23 C 6.755482 10.156639 11.319579 6.809221 8.009523 24 C 6.293524 9.271216 10.032420 5.658098 7.154211 25 C 4.977551 7.949375 9.077958 4.520568 6.130643 26 C 5.240622 2.369372 3.620390 2.355542 2.962334 27 C 6.417442 3.621123 2.346331 2.650266 3.586673 28 C 7.575649 4.072362 1.343759 4.035953 4.584662 29 C 7.801417 3.615453 2.349474 4.946655 5.054649 30 C 6.868308 2.344365 3.607594 4.794837 4.630447 31 C 5.548486 1.353561 4.062747 3.678909 3.619706 32 H 8.064214 6.863276 6.602596 4.738600 3.123291 33 H 6.733496 3.333620 4.882857 4.252702 2.134318 34 H 4.167520 4.768582 5.749078 0.974407 3.205782 35 H 2.834131 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155174 10.634944 6.079572 6.864233 37 H 4.417864 8.635890 11.407949 6.615303 7.303324 38 H 6.771311 10.731408 12.759050 8.029157 8.816437 39 H 7.120636 9.729505 9.896735 5.847928 7.484419 40 H 4.918395 7.346395 8.080679 3.671994 5.632049 41 H 6.582739 4.511761 2.586023 2.262866 3.716891 42 H 8.833875 4.506055 2.588908 5.989595 6.017001 43 H 7.290969 2.556564 4.508560 5.760934 5.360588 44 H 4.095637 2.295628 6.137423 3.359446 2.079209 45 H 3.531168 3.836338 6.740427 2.706483 2.047883 46 H 4.207329 4.672726 5.545351 2.581723 5.135354 47 H 3.480930 4.401449 6.594062 3.918220 5.940726 48 H 4.619036 3.528794 4.881741 3.306430 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439988 0.000000 9 N 9.221683 11.335908 7.628718 0.000000 10 C 1.319547 1.359518 5.765807 10.028842 0.000000 11 C 2.201706 1.320549 5.659896 11.372578 2.088753 12 C 2.435184 3.602513 3.347861 10.005265 3.474669 13 C 3.281580 4.363149 2.970029 10.017032 4.256036 14 C 4.614914 5.856616 2.477576 10.049219 5.711660 15 C 5.708342 6.852552 3.164760 10.351314 6.721958 16 C 4.746393 6.426390 1.301641 8.885747 6.005534 17 C 6.095588 8.072923 2.308068 7.753232 7.412732 18 C 5.300146 7.400035 1.381214 6.860128 6.607791 19 C 8.295147 10.461069 6.488172 1.157900 9.184220 20 C 5.688497 7.914060 2.466488 5.385959 6.922269 21 C 6.605511 8.850455 3.731729 4.830875 7.803720 22 C 7.327037 9.581293 4.877035 3.508206 8.423876 23 C 7.238109 9.459954 5.082548 2.596101 8.242261 24 C 6.410969 8.588800 4.250776 3.508680 7.410115 25 C 5.580267 7.773331 2.869361 4.832234 6.705489 26 C 3.969616 4.256904 4.434582 11.373160 4.567134 27 C 4.312665 4.309183 5.217369 11.586843 4.640874 28 C 5.377023 4.839427 6.565847 12.915735 5.455314 29 C 6.069534 5.299614 7.224102 13.979024 6.134896 30 C 5.831246 5.253272 6.684088 13.810295 6.078592 31 C 4.848584 4.749848 5.348261 12.569626 5.342706 32 H 2.099577 2.151986 6.398132 9.764644 1.080719 33 H 3.230004 2.150677 6.133198 12.301234 3.149908 34 H 3.211039 4.971271 1.980661 8.182129 4.332998 35 H 5.108513 6.102236 3.321219 10.943793 6.143109 36 H 6.971898 8.971975 3.350852 7.706125 8.278083 37 H 6.975613 9.170261 4.068832 5.637080 8.198647 38 H 8.161098 10.398718 5.836391 3.487354 9.230229 39 H 6.662920 8.735029 4.893385 3.488284 7.541031 40 H 5.157615 7.243270 2.520722 5.648095 6.253249 41 H 4.111619 4.389533 4.986053 10.811008 4.449068 42 H 7.006137 6.006453 8.299226 14.989429 6.942927 43 H 6.628000 5.931851 7.431489 14.702411 6.852198 44 H 3.263930 3.971578 4.035148 10.905863 4.128779 45 H 2.520537 4.196358 2.732930 9.136611 3.755408 46 H 5.582466 6.869954 2.968766 9.613742 6.583303 47 H 6.623250 7.853286 3.464882 10.531763 7.699151 48 H 6.029775 6.830696 4.169727 11.309430 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434830 2.956822 2.518864 1.506650 2.483360 17 C 7.216149 4.762590 4.810858 3.914174 4.677961 18 C 6.679938 4.355453 4.268885 3.669824 4.344525 19 C 10.412395 8.933000 8.937475 8.922833 9.255398 20 C 7.406591 5.333712 5.287480 4.936684 5.475803 21 C 8.395566 6.366454 6.524365 6.143405 6.765582 22 C 9.282160 7.446348 7.594296 7.342912 7.879948 23 C 9.283173 7.636332 7.628855 7.537186 7.918830 24 C 8.400495 6.804216 6.608353 6.600209 6.859828 25 C 7.416337 5.607107 5.351340 5.237282 5.549148 26 C 3.205054 2.506498 1.523988 2.531163 3.006681 27 C 3.591349 3.568493 2.536906 3.623828 3.675712 28 C 4.220116 4.698521 3.806953 4.769012 4.684298 29 C 4.521516 5.054150 4.348047 5.121369 5.137969 30 C 4.215624 4.367801 3.843124 4.414512 4.680409 31 C 3.560054 3.090525 2.553852 3.112223 3.643883 32 H 3.132314 4.460524 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536852 4.810825 5.839706 34 H 4.344987 2.644025 1.931055 2.511134 3.073749 35 H 4.878024 2.762761 2.165340 1.093001 2.159957 36 H 8.138855 5.719252 5.868839 4.950113 5.679089 37 H 8.631048 6.513469 6.807149 6.304108 7.042809 38 H 10.121039 8.305986 8.554356 8.274365 8.861081 39 H 8.655313 7.268845 6.957662 7.080557 7.202562 40 H 6.863014 5.126737 4.639476 4.612946 4.771924 41 H 3.903437 3.820203 2.739498 3.875165 3.819333 42 H 5.345156 6.099148 5.430978 6.173194 6.107124 43 H 4.869468 5.044340 4.688179 5.085112 5.397611 44 H 2.736869 1.091228 2.188881 2.811071 4.234807 45 H 3.312193 1.091452 2.178621 2.765188 4.188677 46 H 6.000140 4.197924 2.769659 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239836 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715923 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487210 3.722257 1.400410 26 C 3.861041 6.236408 5.759130 10.320602 6.778021 27 C 4.886955 7.253014 6.586177 10.598139 7.418833 28 C 6.137008 8.538147 7.936205 11.945580 8.800211 29 C 6.574822 8.974276 8.560966 12.969361 9.574443 30 C 5.854365 8.178981 7.946969 12.751148 9.092722 31 C 4.506404 6.813602 6.585581 11.491130 7.752202 32 H 6.800958 8.037825 7.141595 9.013319 7.249235 33 H 5.688451 7.594459 7.199036 11.309669 8.077190 34 H 2.491261 4.247048 3.231135 7.128119 3.831413 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735067 2.724640 4.588616 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776133 4.027191 2.685653 4.597742 2.150615 41 H 4.925265 7.181248 6.338303 9.865986 6.985620 42 H 7.639988 10.041026 9.639103 13.994546 10.647899 43 H 6.488037 8.719372 8.630780 13.625213 9.850584 44 H 3.343499 5.070255 4.941657 9.816799 6.063072 45 H 2.571179 3.923014 3.505250 8.052801 4.428908 46 H 2.756830 4.791362 4.174457 8.554541 5.069092 47 H 2.695188 4.494778 4.396069 9.427283 5.581518 48 H 3.437663 5.711763 5.399374 10.229848 6.521315 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038548 9.087102 9.049368 7.956408 6.741344 27 C 8.739951 9.658231 9.424161 8.217697 7.125142 28 C 10.121848 11.044150 10.792499 9.567737 8.495604 29 C 10.855155 11.876521 11.753647 10.587233 9.434988 30 C 10.305351 11.424056 11.462447 10.392187 9.154367 31 C 8.942293 10.082110 10.176086 9.154728 7.887653 32 H 8.048627 8.503683 8.213287 7.426151 6.909746 33 H 9.089029 10.063265 10.127685 9.232966 8.166696 34 H 5.156346 6.042673 5.873917 4.757746 3.575211 35 H 6.798048 8.069635 8.394676 7.545852 6.169771 36 H 2.924919 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328018 9.131643 8.763884 7.502332 6.511014 42 H 11.934483 12.946268 12.797309 11.611543 10.479500 43 H 11.012989 12.183742 12.307874 11.286785 10.016961 44 H 7.009448 8.170182 8.489742 7.732934 6.498157 45 H 5.364059 6.455488 6.741276 6.028891 4.846355 46 H 6.425907 7.411601 7.280954 6.125804 4.894369 47 H 6.780948 7.934588 8.076266 7.110968 5.798698 48 H 7.825979 8.926866 8.916397 7.805804 6.523926 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465448 6.248027 7.018902 7.073672 33 H 3.043397 3.535425 3.903461 3.882111 3.429774 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287448 8.326987 9.605657 10.008378 9.166598 37 H 8.326544 9.166706 10.530603 11.147778 10.474265 38 H 10.060944 10.677073 12.063200 12.864148 12.365066 39 H 8.193285 8.272400 9.574391 10.688349 10.633553 40 H 5.932018 6.200028 7.550995 8.542363 8.354835 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989530 4.916485 4.968056 4.034070 45 H 3.457216 4.471216 5.688318 6.113555 5.417249 46 H 3.347713 3.694716 4.801075 5.517397 5.290663 47 H 4.007776 4.731273 5.657179 5.990692 5.435994 48 H 2.667940 3.178244 3.939108 4.281682 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961661 4.921656 0.000000 35 H 2.796335 7.125309 4.721916 3.516440 0.000000 36 H 7.805344 8.858865 8.519238 5.287659 5.201736 37 H 9.092706 8.513569 9.254365 5.685304 6.805142 38 H 11.009547 9.271957 10.903638 7.066652 8.938741 39 H 9.468683 7.461711 9.518583 5.038142 8.088734 40 H 7.144363 6.516237 7.579597 2.784544 5.628421 41 H 3.371823 5.125753 4.123373 3.185479 4.516189 42 H 3.388289 7.777639 4.644116 6.937030 6.028222 43 H 2.134511 7.867182 3.944000 6.556890 4.533770 44 H 2.798981 5.164916 2.695692 3.630439 2.580867 45 H 4.098876 4.603510 3.799222 2.525206 3.094379 46 H 4.288901 7.318328 6.175761 2.625890 3.062902 47 H 4.442379 8.544993 6.759646 3.896206 2.514973 48 H 3.112249 7.776645 5.646730 3.726853 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305007 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294099 4.960019 4.302056 0.000000 40 H 4.753319 4.298054 4.959663 2.479335 0.000000 41 H 8.258023 8.867472 10.173476 7.452296 5.538363 42 H 11.070585 12.230866 13.938223 11.673687 9.567560 43 H 9.655068 11.096161 13.091507 11.582435 9.261771 44 H 5.956413 7.008725 8.972731 8.261426 6.070516 45 H 4.828878 5.473629 7.276904 6.600806 4.537965 46 H 5.804506 6.861501 8.438870 6.353967 4.009648 47 H 5.388479 6.969284 8.867975 7.527740 5.133104 48 H 6.710676 8.105677 9.918611 8.071407 5.681064 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965335 4.505837 0.000000 45 H 4.552384 7.168954 6.066296 1.778141 0.000000 46 H 3.523201 6.480495 6.127454 4.755514 4.377115 47 H 4.896287 6.911274 6.020661 4.916137 4.848293 48 H 3.518206 5.184321 4.622897 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994897122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000019 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2040 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2414 2072. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003074 -0.000001144 2 9 -0.000001196 -0.000001240 -0.000000253 3 9 0.000000903 0.000003029 0.000001102 4 8 0.000000381 0.000001062 0.000000286 5 7 -0.000002026 0.000000202 0.000001119 6 7 -0.000002469 0.000001752 0.000001060 7 7 -0.000002618 0.000002045 0.000001539 8 7 0.000000617 -0.000000883 -0.000000723 9 7 0.000001351 0.000001198 0.000000176 10 6 -0.000002620 0.000002400 0.000001878 11 6 -0.000002754 0.000001438 0.000001478 12 6 -0.000001125 0.000000271 0.000000351 13 6 0.000000064 -0.000000493 0.000000155 14 6 0.000000391 -0.000001024 -0.000000714 15 6 0.000001768 -0.000000994 -0.000001031 16 6 0.000000857 -0.000001650 -0.000000532 17 6 0.000000093 -0.000002692 -0.000001081 18 6 0.000000469 -0.000001421 -0.000001202 19 6 0.000000936 0.000000823 -0.000000131 20 6 0.000000522 -0.000000966 -0.000000633 21 6 0.000000124 -0.000001570 -0.000000362 22 6 0.000000097 -0.000000894 -0.000000434 23 6 0.000001180 0.000000066 -0.000000181 24 6 0.000001433 0.000000788 -0.000000209 25 6 0.000001456 0.000000116 -0.000000411 26 6 0.000000050 0.000000470 0.000000181 27 6 0.000000363 0.000001548 0.000000652 28 6 0.000000907 0.000001926 0.000000202 29 6 -0.000000053 0.000001260 0.000000714 30 6 -0.000000484 0.000000160 0.000000180 31 6 -0.000000213 -0.000000314 -0.000000321 32 1 -0.000002864 0.000002973 0.000002108 33 1 -0.000002701 0.000000890 0.000001064 34 1 0.000000521 0.000000581 0.000000071 35 1 0.000000170 -0.000001849 -0.000000729 36 1 -0.000000066 -0.000003406 -0.000001429 37 1 -0.000000323 -0.000002449 -0.000000898 38 1 -0.000000059 -0.000001406 -0.000000579 39 1 0.000001907 0.000001627 0.000000096 40 1 0.000001600 0.000000598 -0.000000163 41 1 0.000000922 0.000002058 0.000000661 42 1 0.000000193 0.000001588 0.000000600 43 1 -0.000000785 -0.000000433 0.000000062 44 1 -0.000001874 -0.000001020 0.000000295 45 1 -0.000001596 -0.000000669 0.000000094 46 1 0.000002358 -0.000000189 -0.000000732 47 1 0.000002423 -0.000001629 -0.000001381 48 1 0.000002000 -0.000000604 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000118 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 1.36D-12 DEPred=-2.47D-11 R=-5.52D-02 Trust test=-5.52D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.78637192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31366 0.68634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 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0.00000 3.14068 D97 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 -0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.135919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.946454 6.664005 2 9 0 -2.012776 10.802656 2.890077 3 9 0 2.348963 9.531831 -0.058568 4 8 0 1.107070 8.410624 4.440548 5 7 0 1.134682 11.169457 5.058024 6 7 0 2.181924 10.899829 5.862991 7 7 0 2.704227 12.552583 4.414237 8 7 0 -0.482834 7.355933 6.490470 9 7 0 3.712427 4.226421 12.040541 10 6 0 3.095904 11.753382 5.441931 11 6 0 1.464779 12.150857 4.199219 12 6 0 -0.086650 10.392498 5.137519 13 6 0 -0.045101 9.172600 4.181971 14 6 0 -1.330110 8.307389 4.365560 15 6 0 -1.303069 7.078795 3.446435 16 6 0 -1.462963 7.860288 5.798196 17 6 0 -2.194800 7.255391 8.035215 18 6 0 -0.875941 7.013126 7.769415 19 6 0 2.938035 4.699567 11.321385 20 6 0 0.107559 6.424899 8.696864 21 6 0 -0.142931 6.372947 10.074327 22 6 0 0.779633 5.805062 10.938668 23 6 0 1.975822 5.286822 10.428247 24 6 0 2.242472 5.340933 9.055926 25 6 0 1.310298 5.907902 8.199592 26 6 0 0.060298 9.664762 2.743496 27 6 0 1.174476 9.354225 1.964870 28 6 0 1.264589 9.844093 0.671030 29 6 0 0.284928 10.642508 0.103249 30 6 0 -0.831516 10.958393 0.871064 31 6 0 -0.921439 10.467680 2.162821 32 1 0 4.075777 11.805661 5.894778 33 1 0 0.778526 12.534888 3.456754 34 1 0 0.975841 7.977024 5.303241 35 1 0 -2.195575 8.927442 4.118262 36 1 0 -2.751359 7.050613 8.937669 37 1 0 -1.057019 6.793747 10.479166 38 1 0 0.584491 5.767962 12.004330 39 1 0 3.171552 4.938127 8.668738 40 1 0 1.505981 5.947363 7.134328 41 1 0 1.965200 8.737776 2.372423 42 1 0 0.398064 11.004593 -0.911450 43 1 0 -1.631129 11.579079 0.484349 44 1 0 -0.934578 11.038106 4.903029 45 1 0 -0.171749 10.052247 6.171083 46 1 0 -0.414872 6.478790 3.655045 47 1 0 -2.190698 6.464236 3.610626 48 1 0 -1.282625 7.385447 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827383 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661101 4.226017 4.800151 0.000000 5 N 5.455192 3.839404 5.507795 2.827225 0.000000 6 N 5.986299 5.142292 6.079818 3.061829 1.348105 7 N 7.641793 5.256940 5.408987 4.439306 2.188829 8 N 2.555538 5.213775 7.459457 2.800418 4.383061 9 N 9.343930 12.639454 13.281372 9.058440 10.178707 10 C 7.259356 5.789167 5.979022 4.016499 2.082005 11 C 6.584731 3.952832 5.076400 3.765042 1.345234 12 C 4.072777 2.988174 5.802782 2.416311 1.449703 13 C 4.022301 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723096 3.831496 5.624924 2.927592 5.027262 16 C 1.734242 4.173366 7.185160 2.958233 4.271559 17 C 1.717015 6.252093 9.557054 5.015829 5.938774 18 C 2.539577 6.281789 8.832961 4.119064 5.354376 19 C 8.188858 11.525849 12.377444 8.029340 9.183750 20 C 3.984579 7.574916 9.556909 4.801911 6.066875 21 C 4.696789 8.644772 10.902460 6.119975 7.057060 22 C 6.071794 9.876908 11.717116 7.008690 7.967733 23 C 6.755483 10.156640 11.319568 6.809214 8.009507 24 C 6.293526 9.271205 10.032396 5.658078 7.154168 25 C 4.977553 7.949364 9.077935 4.520545 6.130600 26 C 5.240628 2.369373 3.620390 2.355542 2.962338 27 C 6.417444 3.621123 2.346331 2.650266 3.586677 28 C 7.575653 4.072362 1.343759 4.035952 4.584668 29 C 7.801423 3.615453 2.349474 4.946654 5.054656 30 C 6.868318 2.344365 3.607595 4.794837 4.630455 31 C 5.548496 1.353561 4.062746 3.678909 3.619713 32 H 8.064218 6.863288 6.602614 4.738596 3.123292 33 H 6.733520 3.333634 4.882838 4.252687 2.134318 34 H 4.167520 4.768583 5.749077 0.974407 3.205775 35 H 2.834133 2.249063 6.201937 3.358337 4.123154 36 H 2.452943 7.155187 10.634943 6.079572 6.864244 37 H 4.417862 8.635919 11.407965 6.615321 7.303368 38 H 6.771309 10.731428 12.759059 8.029169 8.816464 39 H 7.120639 9.729485 9.896698 5.847898 7.484355 40 H 4.918400 7.346373 8.080643 3.671952 5.631978 41 H 6.582739 4.511761 2.586023 2.262865 3.716892 42 H 8.833881 4.506055 2.588908 5.989595 6.017009 43 H 7.290980 2.556563 4.508561 5.760934 5.360598 44 H 4.095661 2.295631 6.137422 3.359446 2.079210 45 H 3.531180 3.836338 6.740429 2.706484 2.047882 46 H 4.207323 4.672718 5.545338 2.581725 5.135351 47 H 3.480915 4.401447 6.594062 3.918222 5.940726 48 H 4.619027 3.528784 4.881744 3.306440 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478153 6.439975 0.000000 9 N 9.221655 11.335871 7.628718 0.000000 10 C 1.319547 1.359518 5.765792 10.028803 0.000000 11 C 2.201706 1.320549 5.659887 11.372552 2.088753 12 C 2.435184 3.602513 3.347859 10.005258 3.474669 13 C 3.281583 4.363145 2.970026 10.017027 4.256037 14 C 4.614914 5.856614 2.477577 10.049219 5.711659 15 C 5.708346 6.852548 3.164765 10.351323 6.721959 16 C 4.746388 6.426387 1.301641 8.885747 6.005529 17 C 6.095588 8.072930 2.308068 7.753233 7.412732 18 C 5.300137 7.400028 1.381214 6.860128 6.607781 19 C 8.295120 10.461034 6.488172 1.157900 9.184183 20 C 5.688481 7.914045 2.466488 5.385959 6.922249 21 C 6.605524 8.850471 3.731732 4.830875 7.803732 22 C 7.327043 9.581300 4.877037 3.508206 8.423879 23 C 7.238085 9.459925 5.082548 2.596100 8.242228 24 C 6.410914 8.588737 4.250774 3.508679 7.410048 25 C 5.580212 7.773271 2.869358 4.832234 6.705425 26 C 3.969626 4.256905 4.434579 11.373154 4.567142 27 C 4.312678 4.309180 5.217365 11.586833 4.640883 28 C 5.377038 4.839429 6.565844 12.915724 5.455327 29 C 6.069550 5.299623 7.224100 13.979014 6.134912 30 C 5.831260 5.253284 6.684087 13.810289 6.078607 31 C 4.848595 4.749858 5.348261 12.569621 5.342719 32 H 2.099577 2.151986 6.398114 9.764595 1.080719 33 H 3.230004 2.150677 6.133191 12.301211 3.149908 34 H 3.211034 4.971256 1.980656 8.182123 4.332988 35 H 5.108511 6.102238 3.321218 10.943792 6.143109 36 H 6.971899 8.971986 3.350852 7.706127 8.278086 37 H 6.975652 9.170307 4.068838 5.637080 8.198688 38 H 8.161121 10.398745 5.836394 3.487354 9.230251 39 H 6.662842 8.734937 4.893381 3.488284 7.540935 40 H 5.157530 7.243178 2.520716 5.648094 6.253153 41 H 4.111631 4.389524 4.986047 10.810995 4.449073 42 H 7.006153 6.006463 8.299223 14.989419 6.942944 43 H 6.628013 5.931867 7.431489 14.702406 6.852215 44 H 3.263928 3.971582 4.035150 10.905860 4.128779 45 H 2.520534 4.196359 2.732927 9.136608 3.755407 46 H 5.582469 6.869943 2.968776 9.613755 6.583300 47 H 6.623251 7.853283 3.464884 10.531769 7.699150 48 H 6.029785 6.830697 4.169733 11.309441 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534590 0.000000 16 C 5.434831 2.956826 2.518865 1.506650 2.483360 17 C 7.216160 4.762602 4.810862 3.914174 4.677956 18 C 6.679937 4.355458 4.268885 3.669825 4.344526 19 C 10.412371 8.932994 8.937470 8.922833 9.255405 20 C 7.406582 5.333713 5.287479 4.936685 5.475807 21 C 8.395586 6.366477 6.524376 6.143409 6.765581 22 C 9.282172 7.446364 7.594304 7.342915 7.879949 23 C 9.283153 7.636328 7.628851 7.537186 7.918837 24 C 8.400445 6.804192 6.608336 6.600207 6.859840 25 C 7.416289 5.607081 5.351322 5.237279 5.549160 26 C 3.205053 2.506499 1.523989 2.531164 3.006679 27 C 3.591343 3.568494 2.536906 3.623828 3.675710 28 C 4.220113 4.698523 3.806954 4.769012 4.684295 29 C 4.521519 5.054151 4.348048 5.121369 5.137964 30 C 4.215633 4.367803 3.843125 4.414513 4.680404 31 C 3.560062 3.090527 2.553853 3.112223 3.643879 32 H 3.132314 4.460523 5.181540 6.618159 7.567670 33 H 1.081516 2.857156 3.536846 4.810824 5.839700 34 H 4.344975 2.644024 1.931055 2.511135 3.073756 35 H 4.878027 2.762759 2.165340 1.093001 2.159957 36 H 8.138870 5.719266 5.868843 4.950112 5.679083 37 H 8.631096 6.513510 6.807172 6.304115 7.042805 38 H 10.121068 8.306013 8.554371 8.274370 8.861080 39 H 8.655238 7.268806 6.957636 7.080553 7.202579 40 H 6.862937 5.126689 4.639443 4.612939 4.771944 41 H 3.903425 3.820202 2.739498 3.875164 3.819333 42 H 5.345160 6.099150 5.430978 6.173194 6.107119 43 H 4.869480 5.044342 4.688180 5.085113 5.397605 44 H 2.736873 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188677 46 H 6.000130 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787987 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765082 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861042 6.236411 5.759130 10.320596 6.778019 27 C 4.886954 7.253014 6.586175 10.598130 7.418828 28 C 6.137007 8.538148 7.936203 11.945570 8.800206 29 C 6.574823 8.974280 8.560966 12.969352 9.574440 30 C 5.854367 8.178987 7.946971 12.751143 9.092721 31 C 4.506407 6.813609 6.585584 11.491126 7.752202 32 H 6.800951 8.037821 7.141581 9.013274 7.249210 33 H 5.688454 7.594476 7.199039 11.309649 8.077185 34 H 2.491259 4.247046 3.231132 7.128113 3.831408 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818068 2.735061 2.724641 4.588615 2.160761 38 H 6.861923 5.068607 4.649495 2.673397 3.405637 39 H 6.185286 5.879524 4.636443 2.673570 3.405780 40 H 3.776130 4.027197 2.685655 4.597741 2.150616 41 H 4.925262 7.181245 6.338298 9.865975 6.985613 42 H 7.639988 10.041029 9.639103 13.994537 10.647896 43 H 6.488040 8.719380 8.630784 13.625209 9.850585 44 H 3.343508 5.070274 4.941667 9.816797 6.063078 45 H 2.571179 3.923025 3.505255 8.052798 4.428909 46 H 2.756833 4.791361 4.174463 8.554554 5.069100 47 H 2.695185 4.494767 4.396065 9.427288 5.581518 48 H 3.437663 5.711758 5.399376 10.229858 6.521320 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038558 9.087110 9.049363 7.956390 6.741326 27 C 8.739958 9.658235 9.424153 8.217676 7.125121 28 C 10.121855 11.044154 10.792490 9.567716 8.495584 29 C 10.855165 11.876528 11.753640 10.587214 9.434969 30 C 10.305363 11.424066 11.462443 10.392171 9.154352 31 C 8.942306 10.082120 10.176084 9.154713 7.887638 32 H 8.048634 8.503681 8.213246 7.426074 6.909675 33 H 9.089052 10.063280 10.127670 9.232922 8.166654 34 H 5.156353 6.042678 5.873911 4.757728 3.575189 35 H 6.798051 8.069638 8.394675 7.545848 6.169767 36 H 2.924913 4.245385 5.261086 5.279710 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328022 9.131645 8.763874 7.502308 6.510989 42 H 11.934492 12.946274 12.797302 11.611523 10.479481 43 H 11.013002 12.183753 12.307872 11.286771 10.016947 44 H 7.009474 8.170202 8.489742 7.732915 6.498137 45 H 5.364084 6.455507 6.741275 6.028869 4.846330 46 H 6.425911 7.411606 7.280966 6.125823 4.894388 47 H 6.780937 7.934581 8.076270 7.110984 5.798714 48 H 7.825981 8.926870 8.916406 7.805817 6.523939 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465460 6.248044 7.018921 7.073690 33 H 3.043388 3.535408 3.903446 3.882104 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287452 8.326988 9.605659 10.008382 9.166605 37 H 8.326566 9.166725 10.530622 11.147799 10.474290 38 H 10.060958 10.677084 12.063212 12.864162 12.365083 39 H 8.193257 8.272368 9.574359 10.688319 10.633526 40 H 5.931986 6.199992 7.550960 8.542331 8.354806 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989529 4.916484 4.968056 4.034070 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347705 3.694705 4.801063 5.517384 5.290651 47 H 4.007776 4.731273 5.657179 5.990691 5.435993 48 H 2.667940 3.178248 3.939110 4.281678 3.911750 31 32 33 34 35 31 C 0.000000 32 H 6.378860 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961651 4.921643 0.000000 35 H 2.796338 7.125307 4.721921 3.516440 0.000000 36 H 7.805352 8.858863 8.519260 5.287658 5.201736 37 H 9.092732 8.513606 9.254415 5.685320 6.805149 38 H 11.009564 9.271975 10.903669 7.066662 8.938744 39 H 9.468658 7.461602 9.518515 5.038116 8.088728 40 H 7.144335 6.516134 7.579527 2.784502 5.628414 41 H 3.371822 5.125762 4.123351 3.185478 4.516190 42 H 3.388289 7.777661 4.644110 6.937029 6.028227 43 H 2.134511 7.867201 3.944008 6.556891 4.533774 44 H 2.798982 5.164916 2.695699 3.630439 2.580867 45 H 4.098876 4.603508 3.799225 2.525206 3.094371 46 H 4.288892 7.318326 6.175747 2.625898 3.062902 47 H 4.442378 8.544991 6.759644 3.896209 2.514976 48 H 3.112242 7.776655 5.646723 3.726864 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304991 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753330 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867488 10.173485 7.452261 5.538323 42 H 11.070589 12.230888 13.938236 11.673656 9.567528 43 H 9.655078 11.096188 13.091525 11.582410 9.261745 44 H 5.956434 7.008771 8.972762 8.261392 6.070477 45 H 4.828891 5.473674 7.276935 6.600770 4.537918 46 H 5.804503 6.861499 8.438872 6.353990 4.009676 47 H 5.388466 6.969264 8.867962 7.527764 5.133134 48 H 6.710670 8.105675 9.918612 8.071425 5.681082 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965335 4.505838 0.000000 45 H 4.552384 7.168955 6.066296 1.778141 0.000000 46 H 3.523192 6.480481 6.127443 4.755515 4.377117 47 H 4.896286 6.911273 6.020660 4.916140 4.848290 48 H 3.518214 5.184317 4.622887 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359450 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996054978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000013 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1635 131. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000062 -0.000003005 -0.000001331 2 9 -0.000000955 -0.000001346 -0.000000296 3 9 0.000001106 0.000003008 0.000000931 4 8 0.000000435 0.000000896 0.000000237 5 7 -0.000001977 0.000000878 0.000000840 6 7 -0.000002087 0.000001374 0.000001227 7 7 -0.000003109 0.000002272 0.000001745 8 7 0.000000596 -0.000000993 -0.000000453 9 7 0.000001292 0.000001197 0.000000168 10 6 -0.000002663 0.000002235 0.000001828 11 6 -0.000002624 0.000001238 0.000001247 12 6 -0.000001467 -0.000000308 0.000000297 13 6 -0.000000084 0.000000024 0.000000021 14 6 0.000000580 -0.000001123 -0.000000643 15 6 0.000001904 -0.000000887 -0.000000933 16 6 0.000000361 -0.000001528 -0.000000838 17 6 0.000000247 -0.000002735 -0.000001197 18 6 0.000000504 -0.000001587 -0.000000741 19 6 0.000001146 0.000000748 -0.000000008 20 6 0.000000587 -0.000000956 -0.000000598 21 6 0.000000203 -0.000001484 -0.000000782 22 6 0.000000337 -0.000000925 -0.000000481 23 6 0.000000920 0.000000181 -0.000000226 24 6 0.000001367 0.000000706 -0.000000164 25 6 0.000001155 0.000000146 -0.000000238 26 6 0.000000021 0.000000423 0.000000156 27 6 0.000000531 0.000001548 0.000000482 28 6 0.000000564 0.000001908 0.000000704 29 6 0.000000127 0.000001255 0.000000469 30 6 -0.000000431 0.000000141 0.000000182 31 6 -0.000000519 -0.000000248 0.000000096 32 1 -0.000002857 0.000003009 0.000002104 33 1 -0.000002585 0.000000835 0.000001176 34 1 0.000000509 0.000000565 0.000000098 35 1 0.000000130 -0.000001776 -0.000000786 36 1 0.000000008 -0.000003404 -0.000001425 37 1 -0.000000303 -0.000002343 -0.000000890 38 1 0.000000020 -0.000001352 -0.000000568 39 1 0.000001854 0.000001554 0.000000129 40 1 0.000001553 0.000000544 -0.000000212 41 1 0.000000891 0.000002110 0.000000615 42 1 0.000000164 0.000001594 0.000000613 43 1 -0.000000808 -0.000000429 0.000000046 44 1 -0.000001888 -0.000000930 0.000000165 45 1 -0.000001519 -0.000000587 0.000000202 46 1 0.000002329 -0.000000186 -0.000000755 47 1 0.000002357 -0.000001650 -0.000001378 48 1 0.000002017 -0.000000607 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001285 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 0.000000044 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -5.73D-11 DEPred=-6.14D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.60591748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70873 0.29127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21344 0.00000 -0.00000 0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93259 -0.00000 -0.00000 0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92744 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 0.00000 -0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 0.00000 -0.00000 -0.00000 -0.00000 2.15833 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 -0.00000 0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 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-0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.194987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.946460 6.664006 2 9 0 -2.012777 10.802653 2.890076 3 9 0 2.348966 9.531835 -0.058567 4 8 0 1.107072 8.410626 4.440549 5 7 0 1.134678 11.169461 5.058023 6 7 0 2.181921 10.899834 5.862990 7 7 0 2.704218 12.552592 4.414237 8 7 0 -0.482833 7.355930 6.490469 9 7 0 3.712422 4.226410 12.040539 10 6 0 3.095899 11.753391 5.441930 11 6 0 1.464771 12.150863 4.199220 12 6 0 -0.086651 10.392498 5.137519 13 6 0 -0.045100 9.172601 4.181971 14 6 0 -1.330107 8.307386 4.365559 15 6 0 -1.303062 7.078791 3.446436 16 6 0 -1.462961 7.860287 5.798196 17 6 0 -2.194797 7.255398 8.035217 18 6 0 -0.875940 7.013127 7.769415 19 6 0 2.938032 4.699558 11.321384 20 6 0 0.107559 6.424898 8.696864 21 6 0 -0.142925 6.372958 10.074328 22 6 0 0.779637 5.805071 10.938669 23 6 0 1.975820 5.286817 10.428246 24 6 0 2.242464 5.340915 9.055924 25 6 0 1.310291 5.907887 8.199590 26 6 0 0.060300 9.664762 2.743496 27 6 0 1.174478 9.354227 1.964871 28 6 0 1.264591 9.844095 0.671031 29 6 0 0.284929 10.642508 0.103249 30 6 0 -0.831516 10.958391 0.871063 31 6 0 -0.921439 10.467678 2.162820 32 1 0 4.075772 11.805671 5.894775 33 1 0 0.778516 12.534893 3.456756 34 1 0 0.975843 7.977025 5.303241 35 1 0 -2.195573 8.927437 4.118259 36 1 0 -2.751355 7.050623 8.937672 37 1 0 -1.057007 6.793769 10.479169 38 1 0 0.584501 5.767980 12.004333 39 1 0 3.171539 4.938099 8.668734 40 1 0 1.505970 5.947339 7.134325 41 1 0 1.965203 8.737780 2.372424 42 1 0 0.398065 11.004593 -0.911450 43 1 0 -1.631130 11.579076 0.484348 44 1 0 -0.934581 11.038104 4.903029 45 1 0 -0.171750 10.052247 6.171083 46 1 0 -0.414865 6.478788 3.655049 47 1 0 -2.190690 6.464231 3.610626 48 1 0 -1.282617 7.385443 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827378 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661100 4.226016 4.800152 0.000000 5 N 5.455185 3.839403 5.507795 2.827226 0.000000 6 N 5.986294 5.142290 6.079816 3.061829 1.348105 7 N 7.641785 5.256938 5.408988 4.439308 2.188829 8 N 2.555538 5.213775 7.459458 2.800420 4.383065 9 N 9.343930 12.639456 13.281375 9.058442 10.178715 10 C 7.259350 5.789164 5.979020 4.016500 2.082005 11 C 6.584723 3.952830 5.076403 3.765045 1.345234 12 C 4.072770 2.988174 5.802782 2.416311 1.449703 13 C 4.022299 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723100 3.831498 5.624924 2.927591 5.027263 16 C 1.734242 4.173365 7.185160 2.958233 4.271558 17 C 1.717015 6.252090 9.557054 5.015828 5.938769 18 C 2.539577 6.281788 8.832962 4.119064 5.354376 19 C 8.188858 11.525850 12.377447 8.029342 9.183758 20 C 3.984578 7.574916 9.556911 4.801912 6.066878 21 C 4.696789 8.644768 10.902458 6.119971 7.057055 22 C 6.071794 9.876905 11.717114 7.008687 7.967731 23 C 6.755483 10.156641 11.319570 6.809216 8.009514 24 C 6.293525 9.271209 10.032402 5.658084 7.154183 25 C 4.977553 7.949368 9.077941 4.520552 6.130615 26 C 5.240626 2.369373 3.620390 2.355542 2.962337 27 C 6.417443 3.621123 2.346331 2.650266 3.586677 28 C 7.575652 4.072362 1.343759 4.035953 4.584668 29 C 7.801421 3.615453 2.349474 4.946654 5.054655 30 C 6.868315 2.344365 3.607595 4.794837 4.630454 31 C 5.548493 1.353561 4.062746 3.678909 3.619713 32 H 8.064213 6.863285 6.602611 4.738596 3.123292 33 H 6.733511 3.333632 4.882844 4.252691 2.134318 34 H 4.167519 4.768583 5.749077 0.974407 3.205777 35 H 2.834132 2.249063 6.201936 3.358337 4.123154 36 H 2.452943 7.155183 10.634942 6.079571 6.864237 37 H 4.417862 8.635911 11.407959 6.615315 7.303354 38 H 6.771309 10.731424 12.759055 8.029165 8.816457 39 H 7.120638 9.729492 9.896708 5.847907 7.484378 40 H 4.918399 7.346380 8.080653 3.671965 5.632002 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833879 4.506055 2.588907 5.989595 6.017008 43 H 7.290976 2.556563 4.508561 5.760934 5.360596 44 H 4.095651 2.295631 6.137423 3.359446 2.079210 45 H 3.531172 3.836338 6.740428 2.706484 2.047882 46 H 4.207327 4.672720 5.545340 2.581724 5.135351 47 H 3.480922 4.401448 6.594062 3.918222 5.940726 48 H 4.619031 3.528787 4.881744 3.306438 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478158 6.439979 0.000000 9 N 9.221667 11.335884 7.628718 0.000000 10 C 1.319547 1.359518 5.765796 10.028818 0.000000 11 C 2.201706 1.320549 5.659890 11.372562 2.088753 12 C 2.435184 3.602513 3.347861 10.005263 3.474669 13 C 3.281582 4.363146 2.970028 10.017029 4.256037 14 C 4.614914 5.856614 2.477576 10.049218 5.711659 15 C 5.708345 6.852549 3.164762 10.351318 6.721959 16 C 4.746389 6.426387 1.301641 8.885747 6.005529 17 C 6.095584 8.072925 2.308068 7.753232 7.412728 18 C 5.300138 7.400029 1.381214 6.860128 6.607782 19 C 8.295131 10.461047 6.488172 1.157900 9.184196 20 C 5.688486 7.914049 2.466488 5.385959 6.922254 21 C 6.605520 8.850466 3.731731 4.830875 7.803727 22 C 7.327041 9.581298 4.877036 3.508207 8.423878 23 C 7.238094 9.459935 5.082548 2.596101 8.242239 24 C 6.410933 8.588758 4.250775 3.508679 7.410070 25 C 5.580231 7.773290 2.869359 4.832234 6.705445 26 C 3.969625 4.256905 4.434580 11.373156 4.567141 27 C 4.312676 4.309181 5.217366 11.586836 4.640882 28 C 5.377036 4.839429 6.565845 12.915726 5.455325 29 C 6.069547 5.299622 7.224100 13.979017 6.134910 30 C 5.831258 5.253283 6.684087 13.810291 6.078605 31 C 4.848593 4.749856 5.348261 12.569624 5.342717 32 H 2.099577 2.151986 6.398119 9.764612 1.080719 33 H 3.230004 2.150677 6.133194 12.301220 3.149908 34 H 3.211036 4.971260 1.980657 8.182125 4.332990 35 H 5.108511 6.102238 3.321218 10.943792 6.143109 36 H 6.971894 8.971979 3.350852 7.706126 8.278080 37 H 6.975638 9.170292 4.068836 5.637080 8.198673 38 H 8.161114 10.398737 5.836393 3.487354 9.230244 39 H 6.662870 8.734967 4.893382 3.488284 7.540967 40 H 5.157559 7.243207 2.520718 5.648094 6.253184 41 H 4.111629 4.389526 4.986048 10.810998 4.449073 42 H 7.006151 6.006462 8.299224 14.989421 6.942942 43 H 6.628011 5.931864 7.431490 14.702409 6.852212 44 H 3.263929 3.971581 4.035151 10.905864 4.128779 45 H 2.520534 4.196359 2.732930 9.136613 3.755407 46 H 5.582468 6.869945 2.968772 9.613749 6.583300 47 H 6.623251 7.853284 3.464881 10.531763 7.699150 48 H 6.029783 6.830698 4.169730 11.309436 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956824 2.518864 1.506650 2.483361 17 C 7.216155 4.762597 4.810860 3.914174 4.677958 18 C 6.679936 4.355456 4.268885 3.669824 4.344525 19 C 10.412380 8.932998 8.937472 8.922832 9.255401 20 C 7.406585 5.333714 5.287479 4.936684 5.475804 21 C 8.395580 6.366471 6.524373 6.143408 6.765580 22 C 9.282169 7.446361 7.594302 7.342914 7.879947 23 C 9.283160 7.636332 7.628852 7.537186 7.918833 24 C 8.400462 6.804201 6.608341 6.600207 6.859834 25 C 7.416305 5.607091 5.351328 5.237280 5.549154 26 C 3.205054 2.506499 1.523989 2.531164 3.006680 27 C 3.591345 3.568494 2.536906 3.623828 3.675710 28 C 4.220115 4.698523 3.806954 4.769012 4.684295 29 C 4.521520 5.054152 4.348048 5.121369 5.137965 30 C 4.215632 4.367803 3.843125 4.414513 4.680405 31 C 3.560061 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181539 6.618159 7.567669 33 H 1.081516 2.857155 3.536848 4.810824 5.839702 34 H 4.344978 2.644024 1.931055 2.511134 3.073753 35 H 4.878027 2.762760 2.165340 1.093001 2.159957 36 H 8.138863 5.719260 5.868841 4.950112 5.679086 37 H 8.631081 6.513498 6.807165 6.304113 7.042806 38 H 10.121060 8.306007 8.554367 8.274368 8.861079 39 H 8.655263 7.268821 6.957645 7.080554 7.202571 40 H 6.862962 5.126706 4.639453 4.612941 4.771936 41 H 3.903429 3.820203 2.739498 3.875164 3.819332 42 H 5.345161 6.099150 5.430978 6.173194 6.107120 43 H 4.869479 5.044342 4.688180 5.085113 5.397606 44 H 2.736872 1.091228 2.188882 2.811073 4.234808 45 H 3.312194 1.091452 2.178620 2.765185 4.188676 46 H 6.000133 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024376 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155658 3.758783 2.487210 3.722257 1.400410 26 C 3.861041 6.236410 5.759130 10.320598 6.778019 27 C 4.886954 7.253013 6.586175 10.598132 7.418829 28 C 6.137007 8.538147 7.936203 11.945572 8.800207 29 C 6.574822 8.974278 8.560965 12.969355 9.574441 30 C 5.854366 8.178985 7.946971 12.751145 9.092722 31 C 4.506406 6.813607 6.585583 11.491128 7.752203 32 H 6.800952 8.037818 7.141583 9.013289 7.249216 33 H 5.688453 7.594470 7.199038 11.309658 8.077187 34 H 2.491259 4.247046 3.231132 7.128115 3.831409 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735062 2.724640 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776131 4.027195 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865977 6.985614 42 H 7.639988 10.041028 9.639103 13.994539 10.647896 43 H 6.488039 8.719377 8.630783 13.625211 9.850585 44 H 3.343505 5.070267 4.941664 9.816801 6.063077 45 H 2.571178 3.923019 3.505253 8.052802 4.428910 46 H 2.756832 4.791363 4.174461 8.554547 5.069096 47 H 2.695186 4.494771 4.396065 9.427283 5.581516 48 H 3.437663 5.711760 5.399375 10.229853 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087108 9.049365 7.956396 6.741332 27 C 8.739955 9.658233 9.424155 8.217682 7.125127 28 C 10.121853 11.044152 10.792492 9.567721 8.495589 29 C 10.855162 11.876526 11.753642 10.587219 9.434975 30 C 10.305360 11.424063 11.462445 10.392176 9.154356 31 C 8.942303 10.082118 10.176085 9.154718 7.887643 32 H 8.048630 8.503680 8.213259 7.426099 6.909697 33 H 9.089046 10.063277 10.127676 9.232938 8.166668 34 H 5.156350 6.042676 5.873913 4.757733 3.575196 35 H 6.798050 8.069637 8.394675 7.545849 6.169768 36 H 2.924915 4.245386 5.261085 5.279708 4.283408 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328020 9.131643 8.763876 7.502315 6.510996 42 H 11.934489 12.946272 12.797304 11.611528 10.479486 43 H 11.012999 12.183751 12.307873 11.286775 10.016952 44 H 7.009468 8.170198 8.489745 7.732923 6.498146 45 H 5.364077 6.455504 6.741278 6.028879 4.846340 46 H 6.425909 7.411603 7.280960 6.125814 4.894380 47 H 6.780938 7.934580 8.076265 7.110975 5.798706 48 H 7.825979 8.926867 8.916402 7.805811 6.523934 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535167 5.465458 6.248042 7.018918 7.073687 33 H 3.043391 3.535413 3.903451 3.882108 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065674 36 H 7.287451 8.326987 9.605658 10.008381 9.166603 37 H 8.326560 9.166719 10.530616 11.147793 10.474283 38 H 10.060954 10.677080 12.063208 12.864158 12.365079 39 H 8.193266 8.272378 9.574368 10.688327 10.633534 40 H 5.931996 6.200002 7.550970 8.542340 8.354815 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347707 3.694707 4.801066 5.517387 5.290654 47 H 4.007776 4.731273 5.657179 5.990691 5.435994 48 H 2.667941 3.178248 3.939110 4.281679 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961653 4.921647 0.000000 35 H 2.796338 7.125308 4.721920 3.516439 0.000000 36 H 7.805349 8.858859 8.519252 5.287657 5.201736 37 H 9.092725 8.513592 9.254400 5.685314 6.805148 38 H 11.009559 9.271968 10.903661 7.066658 8.938744 39 H 9.468666 7.461638 9.518538 5.038125 8.088729 40 H 7.144344 6.516167 7.579550 2.784516 5.628415 41 H 3.371822 5.125760 4.123357 3.185478 4.516190 42 H 3.388289 7.777657 4.644113 6.937030 6.028226 43 H 2.134511 7.867198 3.944008 6.556891 4.533773 44 H 2.798983 5.164916 2.695698 3.630440 2.580867 45 H 4.098876 4.603508 3.799224 2.525206 3.094372 46 H 4.288894 7.318325 6.175750 2.625895 3.062902 47 H 4.442379 8.544991 6.759645 3.896207 2.514975 48 H 3.112244 7.776653 5.646726 3.726861 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294106 4.960019 4.302056 0.000000 40 H 4.753327 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867482 10.173481 7.452271 5.538335 42 H 11.070588 12.230881 13.938232 11.673665 9.567537 43 H 9.655075 11.096181 13.091521 11.582418 9.261753 44 H 5.956426 7.008758 8.972755 8.261406 6.070491 45 H 4.828884 5.473661 7.276927 6.600785 4.537935 46 H 5.804506 6.861499 8.438870 6.353980 4.009664 47 H 5.388471 6.969269 8.867963 7.527752 5.133121 48 H 6.710672 8.105675 9.918611 8.071417 5.681075 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523194 6.480484 6.127445 4.755515 4.377116 47 H 4.896286 6.911274 6.020661 4.916139 4.848290 48 H 3.518212 5.184319 4.622889 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995404174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2400 624. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000153 -0.000003056 -0.000001286 2 9 -0.000001000 -0.000001333 -0.000000275 3 9 0.000001087 0.000003004 0.000000949 4 8 0.000000463 0.000000895 0.000000201 5 7 -0.000002174 0.000000774 0.000000905 6 7 -0.000002003 0.000001359 0.000001283 7 7 -0.000003030 0.000002127 0.000001855 8 7 0.000000647 -0.000000872 -0.000000655 9 7 0.000001280 0.000001223 0.000000150 10 6 -0.000002701 0.000002421 0.000001667 11 6 -0.000002415 0.000001328 0.000001210 12 6 -0.000001514 -0.000000315 0.000000318 13 6 -0.000000096 -0.000000018 0.000000022 14 6 0.000000551 -0.000001126 -0.000000593 15 6 0.000001908 -0.000000867 -0.000000914 16 6 0.000000345 -0.000001549 -0.000000875 17 6 0.000000106 -0.000002726 -0.000001218 18 6 0.000000370 -0.000001591 -0.000000629 19 6 0.000001064 0.000000783 -0.000000077 20 6 0.000000630 -0.000000973 -0.000000585 21 6 0.000000180 -0.000001533 -0.000000639 22 6 0.000000392 -0.000000988 -0.000000531 23 6 0.000000970 0.000000160 -0.000000196 24 6 0.000001405 0.000000717 -0.000000013 25 6 0.000001250 0.000000146 -0.000000287 26 6 0.000000014 0.000000429 0.000000208 27 6 0.000000549 0.000001537 0.000000474 28 6 0.000000568 0.000001934 0.000000645 29 6 0.000000115 0.000001242 0.000000498 30 6 -0.000000412 0.000000142 0.000000171 31 6 -0.000000484 -0.000000217 0.000000033 32 1 -0.000002911 0.000002991 0.000002094 33 1 -0.000002649 0.000000833 0.000001126 34 1 0.000000518 0.000000564 0.000000110 35 1 0.000000142 -0.000001781 -0.000000780 36 1 0.000000022 -0.000003405 -0.000001446 37 1 -0.000000326 -0.000002380 -0.000000910 38 1 -0.000000005 -0.000001381 -0.000000595 39 1 0.000001852 0.000001605 0.000000124 40 1 0.000001562 0.000000585 -0.000000238 41 1 0.000000904 0.000002093 0.000000624 42 1 0.000000162 0.000001590 0.000000625 43 1 -0.000000798 -0.000000432 0.000000052 44 1 -0.000001889 -0.000000908 0.000000161 45 1 -0.000001507 -0.000000588 0.000000212 46 1 0.000002329 -0.000000189 -0.000000757 47 1 0.000002359 -0.000001650 -0.000001380 48 1 0.000002014 -0.000000603 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001287 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 0.000000033 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 2.00D-11 DEPred=-8.19D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.94255348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.729785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.946446 6.664004 2 9 0 -2.012774 10.802661 2.890078 3 9 0 2.348960 9.531824 -0.058569 4 8 0 1.107067 8.410621 4.440547 5 7 0 1.134687 11.169455 5.058022 6 7 0 2.181929 10.899826 5.862990 7 7 0 2.704235 12.552576 4.414231 8 7 0 -0.482835 7.355937 6.490472 9 7 0 3.712431 4.226430 12.040542 10 6 0 3.095911 11.753377 5.441928 11 6 0 1.464785 12.150852 4.199216 12 6 0 -0.086646 10.392498 5.137520 13 6 0 -0.045102 9.172600 4.181972 14 6 0 -1.330113 8.307392 4.365562 15 6 0 -1.303077 7.078799 3.446435 16 6 0 -1.462965 7.860289 5.798198 17 6 0 -2.194804 7.255383 8.035214 18 6 0 -0.875943 7.013125 7.769415 19 6 0 2.938038 4.699574 11.321386 20 6 0 0.107558 6.424900 8.696865 21 6 0 -0.142940 6.372931 10.074325 22 6 0 0.779625 5.805048 10.938667 23 6 0 1.975824 5.286828 10.428247 24 6 0 2.242481 5.340955 9.055929 25 6 0 1.310306 5.907921 8.199595 26 6 0 0.060298 9.664762 2.743497 27 6 0 1.174474 9.354222 1.964870 28 6 0 1.264588 9.844090 0.671030 29 6 0 0.284929 10.642507 0.103250 30 6 0 -0.831514 10.958394 0.871064 31 6 0 -0.921438 10.467682 2.162821 32 1 0 4.075784 11.805654 5.894774 33 1 0 0.778533 12.534883 3.456750 34 1 0 0.975839 7.977023 5.303242 35 1 0 -2.195576 8.927448 4.118267 36 1 0 -2.751364 7.050601 8.937666 37 1 0 -1.057035 6.793716 10.479163 38 1 0 0.584477 5.767935 12.004327 39 1 0 3.171569 4.938164 8.668743 40 1 0 1.505996 5.947395 7.134332 41 1 0 1.965197 8.737771 2.372423 42 1 0 0.398065 11.004591 -0.911449 43 1 0 -1.631127 11.579082 0.484350 44 1 0 -0.934574 11.038108 4.903032 45 1 0 -0.171745 10.052247 6.171084 46 1 0 -0.414881 6.478793 3.655041 47 1 0 -2.190706 6.464242 3.610628 48 1 0 -1.282637 7.385453 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827390 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661103 4.226017 4.800150 0.000000 5 N 5.455202 3.839405 5.507794 2.827225 0.000000 6 N 5.986309 5.142293 6.079818 3.061831 1.348105 7 N 7.641803 5.256940 5.408983 4.439305 2.188829 8 N 2.555538 5.213775 7.459456 2.800417 4.383059 9 N 9.343931 12.639452 13.281368 9.058437 10.178700 10 C 7.259366 5.789167 5.979021 4.016500 2.082005 11 C 6.584741 3.952832 5.076396 3.765041 1.345234 12 C 4.072787 2.988176 5.802782 2.416311 1.449703 13 C 4.022305 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440518 3.840071 15 C 3.723090 3.831494 5.624923 2.927594 5.027263 16 C 1.734243 4.173368 7.185159 2.958233 4.271561 17 C 1.717014 6.252098 9.557054 5.015830 5.938782 18 C 2.539577 6.281791 8.832960 4.119064 5.354378 19 C 8.188858 11.525847 12.377440 8.029337 9.183744 20 C 3.984579 7.574917 9.556907 4.801911 6.066875 21 C 4.696788 8.644778 10.902464 6.119980 7.057072 22 C 6.071794 9.876912 11.717118 7.008693 7.967741 23 C 6.755483 10.156640 11.319565 6.809212 8.009503 24 C 6.293527 9.271200 10.032387 5.658070 7.154151 25 C 4.977554 7.949359 9.077926 4.520536 6.130583 26 C 5.240631 2.369373 3.620390 2.355542 2.962337 27 C 6.417446 3.621123 2.346331 2.650265 3.586676 28 C 7.575655 4.072363 1.343759 4.035952 4.584667 29 C 7.801426 3.615453 2.349474 4.946653 5.054655 30 C 6.868322 2.344364 3.607595 4.794836 4.630455 31 C 5.548501 1.353561 4.062746 3.678909 3.619713 32 H 8.064228 6.863288 6.602614 4.738597 3.123292 33 H 6.733530 3.333633 4.882834 4.252685 2.134318 34 H 4.167522 4.768584 5.749076 0.974407 3.205773 35 H 2.834133 2.249063 6.201938 3.358337 4.123153 36 H 2.452943 7.155193 10.634943 6.079574 6.864254 37 H 4.417861 8.635930 11.407973 6.615331 7.303390 38 H 6.771308 10.731436 12.759064 8.029175 8.816479 39 H 7.120639 9.729476 9.896684 5.847885 7.484328 40 H 4.918402 7.346363 8.080628 3.671935 5.631948 41 H 6.582739 4.511761 2.586023 2.262864 3.716891 42 H 8.833884 4.506055 2.588908 5.989594 6.017008 43 H 7.290985 2.556563 4.508561 5.760934 5.360597 44 H 4.095670 2.295634 6.137424 3.359446 2.079210 45 H 3.531191 3.836341 6.740428 2.706484 2.047882 46 H 4.207319 4.672715 5.545333 2.581726 5.135351 47 H 3.480905 4.401447 6.594061 3.918223 5.940726 48 H 4.619021 3.528780 4.881746 3.306444 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478152 6.439972 0.000000 9 N 9.221648 11.335862 7.628718 0.000000 10 C 1.319548 1.359518 5.765790 10.028794 0.000000 11 C 2.201706 1.320549 5.659884 11.372544 2.088753 12 C 2.435184 3.602513 3.347857 10.005253 3.474669 13 C 3.281584 4.363145 2.970025 10.017024 4.256038 14 C 4.614915 5.856613 2.477577 10.049219 5.711660 15 C 5.708349 6.852547 3.164769 10.351328 6.721961 16 C 4.746391 6.426388 1.301641 8.885747 6.005531 17 C 6.095597 8.072939 2.308068 7.753233 7.412741 18 C 5.300140 7.400031 1.381214 6.860128 6.607784 19 C 8.295113 10.461027 6.488172 1.157901 9.184175 20 C 5.688481 7.914044 2.466488 5.385959 6.922249 21 C 6.605538 8.850485 3.731734 4.830875 7.803746 22 C 7.327053 9.581310 4.877038 3.508206 8.423890 23 C 7.238080 9.459919 5.082548 2.596100 8.242222 24 C 6.410894 8.588716 4.250773 3.508679 7.410027 25 C 5.580193 7.773252 2.869357 4.832234 6.705405 26 C 3.969627 4.256903 4.434578 11.373151 4.567142 27 C 4.312679 4.309177 5.217363 11.586830 4.640883 28 C 5.377039 4.839425 6.565843 12.915720 5.455327 29 C 6.069550 5.299620 7.224099 13.979011 6.134912 30 C 5.831260 5.253282 6.684086 13.810286 6.078607 31 C 4.848596 4.749856 5.348260 12.569619 5.342719 32 H 2.099577 2.151986 6.398112 9.764585 1.080719 33 H 3.230004 2.150677 6.133188 12.301204 3.149908 34 H 3.211034 4.971254 1.980655 8.182120 4.332987 35 H 5.108511 6.102237 3.321217 10.943791 6.143109 36 H 6.971910 8.971998 3.350852 7.706128 8.278097 37 H 6.975678 9.170334 4.068840 5.637079 8.198715 38 H 8.161138 10.398763 5.836395 3.487354 9.230270 39 H 6.662810 8.734903 4.893379 3.488284 7.540900 40 H 5.157496 7.243144 2.520714 5.648094 6.253118 41 H 4.111632 4.389521 4.986045 10.810991 4.449073 42 H 7.006153 6.006459 8.299223 14.989415 6.942943 43 H 6.628013 5.931865 7.431489 14.702404 6.852215 44 H 3.263928 3.971582 4.035147 10.905853 4.128779 45 H 2.520533 4.196359 2.732924 9.136602 3.755407 46 H 5.582472 6.869941 2.968782 9.613763 6.583301 47 H 6.623253 7.853282 3.464887 10.531774 7.699151 48 H 6.029788 6.830697 4.169736 11.309448 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826960 3.914086 2.550984 1.534590 0.000000 16 C 5.434832 2.956827 2.518865 1.506650 2.483360 17 C 7.216169 4.762609 4.810864 3.914174 4.677954 18 C 6.679939 4.355459 4.268886 3.669825 4.344527 19 C 10.412364 8.932989 8.937467 8.922833 9.255410 20 C 7.406581 5.333712 5.287478 4.936685 5.475809 21 C 8.395598 6.366485 6.524381 6.143411 6.765582 22 C 9.282180 7.446370 7.594308 7.342917 7.879951 23 C 9.283148 7.636324 7.628849 7.537187 7.918842 24 C 8.400427 6.804179 6.608328 6.600206 6.859848 25 C 7.416272 5.607067 5.351314 5.237278 5.549167 26 C 3.205050 2.506499 1.523989 2.531164 3.006678 27 C 3.591340 3.568494 2.536906 3.623828 3.675709 28 C 4.220110 4.698523 3.806954 4.769012 4.684294 29 C 4.521516 5.054152 4.348048 5.121370 5.137963 30 C 4.215631 4.367804 3.843125 4.414513 4.680402 31 C 3.560060 3.090528 2.553854 3.112223 3.643877 32 H 3.132314 4.460523 5.181540 6.618160 7.567672 33 H 1.081516 2.857156 3.536844 4.810822 5.839696 34 H 4.344973 2.644023 1.931055 2.511136 3.073759 35 H 4.878026 2.762758 2.165340 1.093001 2.159957 36 H 8.138881 5.719274 5.868846 4.950112 5.679079 37 H 8.631120 6.513527 6.807182 6.304118 7.042803 38 H 10.121084 8.306024 8.554377 8.274372 8.861080 39 H 8.655209 7.268786 6.957624 7.080551 7.202588 40 H 6.862907 5.126666 4.639428 4.612937 4.771955 41 H 3.903423 3.820202 2.739497 3.875164 3.819333 42 H 5.345157 6.099150 5.430978 6.173194 6.107117 43 H 4.869479 5.044343 4.688181 5.085113 5.397603 44 H 2.736874 1.091228 2.188882 2.811074 4.234807 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000128 4.197924 2.769656 2.164778 1.091979 47 H 6.785764 4.710591 3.502179 2.169735 1.092029 48 H 5.787986 4.239838 2.811938 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024375 2.501949 3.721251 1.401016 22 C 5.973077 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539873 4.939270 3.765082 2.455089 2.421108 25 C 4.155657 3.758786 2.487211 3.722256 1.400410 26 C 3.861042 6.236414 5.759131 10.320594 6.778018 27 C 4.886954 7.253015 6.586174 10.598127 7.418827 28 C 6.137007 8.538149 7.936203 11.945566 8.800205 29 C 6.574823 8.974282 8.560966 12.969349 9.574439 30 C 5.854368 8.178990 7.946973 12.751140 9.092721 31 C 4.506408 6.813613 6.585585 11.491124 7.752203 32 H 6.800953 8.037830 7.141584 9.013265 7.249210 33 H 5.688455 7.594484 7.199041 11.309643 8.077184 34 H 2.491260 4.247048 3.231132 7.128111 3.831407 35 H 2.120782 4.258906 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818070 2.735058 2.724641 4.588614 2.160761 38 H 6.861925 5.068606 4.649495 2.673397 3.405637 39 H 6.185285 5.879525 4.636443 2.673570 3.405780 40 H 3.776129 4.027200 2.685656 4.597741 2.150616 41 H 4.925261 7.181245 6.338297 9.865971 6.985611 42 H 7.639989 10.041031 9.639104 13.994533 10.647895 43 H 6.488042 8.719384 8.630786 13.625207 9.850585 44 H 3.343509 5.070281 4.941668 9.816791 6.063076 45 H 2.571181 3.923034 3.505257 8.052793 4.428908 46 H 2.756834 4.791360 4.174466 8.554561 5.069105 47 H 2.695184 4.494761 4.396065 9.427293 5.581520 48 H 3.437663 5.711755 5.399377 10.229864 6.521323 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038563 9.087113 9.049361 7.956383 6.741319 27 C 8.739962 9.658238 9.424150 8.217668 7.125113 28 C 10.121859 11.044157 10.792488 9.567708 8.495575 29 C 10.855169 11.876531 11.753638 10.587206 9.434962 30 C 10.305368 11.424069 11.462441 10.392164 9.154345 31 C 8.942312 10.082124 10.176082 9.154706 7.887632 32 H 8.048649 8.503692 8.213240 7.426051 6.909654 33 H 9.089063 10.063287 10.127665 9.232906 8.166638 34 H 5.156357 6.042681 5.873909 4.757720 3.575180 35 H 6.798052 8.069638 8.394674 7.545846 6.169765 36 H 2.924911 4.245384 5.261087 5.279712 4.283413 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875672 3.392192 2.145393 1.083807 41 H 8.328025 9.131647 8.763871 7.502299 6.510980 42 H 11.934496 12.946277 12.797299 11.611515 10.479473 43 H 11.013008 12.183757 12.307870 11.286764 10.016941 44 H 7.009481 8.170206 8.489737 7.732902 6.498125 45 H 5.364093 6.455513 6.741270 6.028855 4.846315 46 H 6.425913 7.411611 7.280973 6.125833 4.894398 47 H 6.780934 7.934579 8.076274 7.110993 5.798724 48 H 7.825982 8.926872 8.916412 7.805825 6.523946 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535169 5.465461 6.248044 7.018921 7.073689 33 H 3.043384 3.535403 3.903441 3.882099 3.429772 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969548 5.021423 4.065677 36 H 7.287455 8.326989 9.605660 10.008385 9.166609 37 H 8.326576 9.166734 10.530631 11.147809 10.474301 38 H 10.060964 10.677090 12.063217 12.864168 12.365090 39 H 8.193245 8.272355 9.574345 10.688306 10.633515 40 H 5.931972 6.199977 7.550946 8.542318 8.354795 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471217 5.688319 6.113556 5.417251 46 H 3.347702 3.694701 4.801059 5.517379 5.290647 47 H 4.007776 4.731273 5.657179 5.990691 5.435993 48 H 2.667940 3.178250 3.939110 4.281677 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961651 4.921640 0.000000 35 H 2.796340 7.125307 4.721919 3.516440 0.000000 36 H 7.805356 8.858875 8.519270 5.287659 5.201736 37 H 9.092742 8.513635 9.254437 5.685329 6.805152 38 H 11.009570 9.271996 10.903684 7.066667 8.938746 39 H 9.468648 7.461563 9.518488 5.038104 8.088725 40 H 7.144323 6.516096 7.579499 2.784484 5.628411 41 H 3.371822 5.125762 4.123347 3.185477 4.516191 42 H 3.388289 7.777660 4.644105 6.937029 6.028229 43 H 2.134511 7.867201 3.944005 6.556891 4.533776 44 H 2.798984 5.164916 2.695701 3.630438 2.580866 45 H 4.098877 4.603507 3.799226 2.525204 3.094370 46 H 4.288888 7.318328 6.175741 2.625902 3.062902 47 H 4.442378 8.544993 6.759641 3.896211 2.514977 48 H 3.112239 7.776658 5.646719 3.726869 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304985 0.000000 38 H 4.709297 2.464328 0.000000 39 H 6.294112 4.960019 4.302056 0.000000 40 H 4.753334 4.298056 4.959663 2.479334 0.000000 41 H 8.258020 8.867495 10.173490 7.452247 5.538307 42 H 11.070592 12.230897 13.938243 11.673643 9.567515 43 H 9.655083 11.096198 13.091532 11.582399 9.261734 44 H 5.956442 7.008787 8.972772 8.261374 6.070456 45 H 4.828901 5.473693 7.276945 6.600749 4.537893 46 H 5.804501 6.861500 8.438875 6.354003 4.009690 47 H 5.388458 6.969256 8.867957 7.527777 5.133150 48 H 6.710666 8.105674 9.918614 8.071434 5.681092 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523189 6.480476 6.127438 4.755514 4.377118 47 H 4.896286 6.911273 6.020660 4.916140 4.848291 48 H 3.518217 5.184316 4.622883 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722541 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995917912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000066 -0.000002975 -0.000001352 2 9 -0.000000927 -0.000001355 -0.000000251 3 9 0.000001174 0.000003005 0.000000879 4 8 0.000000456 0.000000790 0.000000308 5 7 -0.000001933 0.000000911 0.000000854 6 7 -0.000002148 0.000001485 0.000001225 7 7 -0.000003010 0.000002425 0.000001878 8 7 0.000000567 -0.000001043 -0.000000407 9 7 0.000001199 0.000001236 0.000000090 10 6 -0.000002640 0.000002078 0.000001730 11 6 -0.000002742 0.000001057 0.000001303 12 6 -0.000001448 -0.000000458 0.000000241 13 6 -0.000000171 0.000000223 -0.000000048 14 6 0.000000644 -0.000001154 -0.000000651 15 6 0.000001963 -0.000000829 -0.000000874 16 6 0.000000373 -0.000001578 -0.000000791 17 6 0.000000231 -0.000002714 -0.000001189 18 6 0.000000553 -0.000001596 -0.000000816 19 6 0.000001473 0.000000570 0.000000279 20 6 0.000000645 -0.000000977 -0.000000530 21 6 0.000000181 -0.000001419 -0.000000958 22 6 0.000000283 -0.000000860 -0.000000446 23 6 0.000000784 0.000000241 -0.000000264 24 6 0.000001364 0.000000674 -0.000000317 25 6 0.000001001 0.000000186 -0.000000261 26 6 -0.000000040 0.000000400 0.000000132 27 6 0.000000559 0.000001560 0.000000464 28 6 0.000000443 0.000001919 0.000000838 29 6 0.000000176 0.000001260 0.000000390 30 6 -0.000000411 0.000000129 0.000000177 31 6 -0.000000496 -0.000000299 0.000000188 32 1 -0.000002855 0.000003035 0.000002098 33 1 -0.000002601 0.000000873 0.000001124 34 1 0.000000492 0.000000584 0.000000061 35 1 0.000000110 -0.000001753 -0.000000820 36 1 0.000000035 -0.000003391 -0.000001422 37 1 -0.000000272 -0.000002310 -0.000000898 38 1 0.000000063 -0.000001341 -0.000000528 39 1 0.000001864 0.000001506 0.000000149 40 1 0.000001523 0.000000521 -0.000000186 41 1 0.000000887 0.000002134 0.000000597 42 1 0.000000153 0.000001593 0.000000624 43 1 -0.000000817 -0.000000433 0.000000042 44 1 -0.000001911 -0.000000885 0.000000100 45 1 -0.000001504 -0.000000566 0.000000206 46 1 0.000002316 -0.000000185 -0.000000763 47 1 0.000002325 -0.000001667 -0.000001377 48 1 0.000002025 -0.000000608 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000108 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 7.64D-11 DEPred=-6.73D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.77633099D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 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0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000527 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-1.167982D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963119 7.946497 6.664010 2 9 0 -2.012781 10.802631 2.890076 3 9 0 2.348985 9.531876 -0.058560 4 8 0 1.107088 8.410634 4.440551 5 7 0 1.134653 11.169478 5.058021 6 7 0 2.181911 10.899859 5.862971 7 7 0 2.704157 12.552654 4.414242 8 7 0 -0.482825 7.355908 6.490462 9 7 0 3.712393 4.226352 12.040540 10 6 0 3.095866 11.753441 5.441915 11 6 0 1.464716 12.150901 4.199230 12 6 0 -0.086662 10.392491 5.137518 13 6 0 -0.045091 9.172598 4.181969 14 6 0 -1.330088 8.307367 4.365551 15 6 0 -1.303015 7.078766 3.446437 16 6 0 -1.462947 7.860278 5.798190 17 6 0 -2.194780 7.255436 8.035225 18 6 0 -0.875930 7.013132 7.769416 19 6 0 2.938009 4.699511 11.321385 20 6 0 0.107561 6.424891 8.696865 21 6 0 -0.142880 6.373046 10.074340 22 6 0 0.779675 5.805145 10.938682 23 6 0 1.975805 5.286783 10.428246 24 6 0 2.242405 5.340786 9.055912 25 6 0 1.310241 5.907772 8.199578 26 6 0 0.060308 9.664763 2.743497 27 6 0 1.174493 9.354245 1.964874 28 6 0 1.264603 9.844119 0.671036 29 6 0 0.284933 10.642521 0.103253 30 6 0 -0.831518 10.958388 0.871066 31 6 0 -0.921438 10.467670 2.162821 32 1 0 4.075743 11.805736 5.894750 33 1 0 0.778446 12.534930 3.456780 34 1 0 0.975858 7.977025 5.303239 35 1 0 -2.195560 8.927403 4.118237 36 1 0 -2.751334 7.050681 8.937686 37 1 0 -1.056920 6.793945 10.479187 38 1 0 0.584574 5.768129 12.004354 39 1 0 3.171440 4.937886 8.668714 40 1 0 1.505884 5.947152 7.134304 41 1 0 1.965225 8.737806 2.372427 42 1 0 0.398067 11.004611 -0.911444 43 1 0 -1.631139 11.579064 0.484350 44 1 0 -0.934602 11.038084 4.903028 45 1 0 -0.171753 10.052241 6.171083 46 1 0 -0.414819 6.478770 3.655071 47 1 0 -2.190643 6.464201 3.610613 48 1 0 -1.282551 7.385410 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827340 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661092 4.226014 4.800155 0.000000 5 N 5.455139 3.839388 5.507789 2.827233 0.000000 6 N 5.986262 5.142275 6.079788 3.061823 1.348105 7 N 7.641738 5.256916 5.408993 4.439330 2.188828 8 N 2.555538 5.213774 7.459468 2.800429 4.383086 9 N 9.343929 12.639464 13.281404 9.058458 10.178768 10 C 7.259314 5.789144 5.978997 4.016507 2.082005 11 C 6.584670 3.952809 5.076417 3.765067 1.345234 12 C 4.072723 2.988167 5.802781 2.416311 1.449703 13 C 4.022280 2.863179 4.882906 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440516 3.840071 15 C 3.723127 3.831510 5.624931 2.927581 5.027261 16 C 1.734241 4.173354 7.185164 2.958235 4.271555 17 C 1.717015 6.252061 9.557056 5.015824 5.938737 18 C 2.539576 6.281774 8.832970 4.119067 5.354374 19 C 8.188857 11.525856 12.377473 8.029358 9.183806 20 C 3.984578 7.574909 9.556925 4.801921 6.066895 21 C 4.696791 8.644732 10.902443 6.119948 7.057005 22 C 6.071796 9.876878 11.717106 7.008671 7.967700 23 C 6.755481 10.156643 11.319593 6.809230 8.009555 24 C 6.293521 9.271239 10.032456 5.658133 7.154292 25 C 4.977547 7.949398 9.077994 4.520606 6.130723 26 C 5.240608 2.369372 3.620390 2.355543 2.962331 27 C 6.417435 3.621123 2.346331 2.650268 3.586672 28 C 7.575641 4.072362 1.343759 4.035955 4.584659 29 C 7.801405 3.615454 2.349474 4.946656 5.054644 30 C 6.868290 2.344365 3.607594 4.794837 4.630441 31 C 5.548466 1.353561 4.062747 3.678909 3.619700 32 H 8.064184 6.863265 6.602578 4.738599 3.123291 33 H 6.733450 3.333611 4.882882 4.252719 2.134318 34 H 4.167514 4.768581 5.749080 0.974407 3.205792 35 H 2.834128 2.249059 6.201928 3.358336 4.123156 36 H 2.452946 7.155150 10.634944 6.079566 6.864196 37 H 4.417867 8.635846 11.407916 6.615265 7.303241 38 H 6.771314 10.731380 12.759030 8.029133 8.816389 39 H 7.120632 9.729544 9.896792 5.847982 7.484541 40 H 4.918388 7.346437 8.080739 3.672068 5.632180 41 H 6.582737 4.511761 2.586023 2.262869 3.716893 42 H 8.833863 4.506055 2.588907 5.989597 6.016997 43 H 7.290947 2.556564 4.508560 5.760934 5.360581 44 H 4.095589 2.295622 6.137423 3.359446 2.079208 45 H 3.531127 3.836335 6.740427 2.706482 2.047883 46 H 4.207347 4.672737 5.545370 2.581720 5.135356 47 H 3.480970 4.401452 6.594064 3.918218 5.940725 48 H 4.619059 3.528811 4.881737 3.306416 5.218845 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478186 6.440009 0.000000 9 N 9.221737 11.335973 7.628718 0.000000 10 C 1.319547 1.359518 5.765829 10.028910 0.000000 11 C 2.201706 1.320549 5.659913 11.372628 2.088753 12 C 2.435185 3.602513 3.347871 10.005289 3.474669 13 C 3.281575 4.363152 2.970036 10.017044 4.256034 14 C 4.614913 5.856618 2.477575 10.049217 5.711660 15 C 5.708336 6.852556 3.164744 10.351289 6.721955 16 C 4.746392 6.426388 1.301641 8.885747 6.005533 17 C 6.095566 8.072894 2.308068 7.753231 7.412708 18 C 5.300148 7.400036 1.381213 6.860128 6.607795 19 C 8.295196 10.461127 6.488172 1.157900 9.184281 20 C 5.688517 7.914080 2.466488 5.385958 6.922292 21 C 6.605476 8.850418 3.731724 4.830876 7.803685 22 C 7.327019 9.581274 4.877031 3.508207 8.423859 23 C 7.238152 9.460002 5.082547 2.596101 8.242312 24 C 6.411070 8.588909 4.250779 3.508680 7.410230 25 C 5.580365 7.773431 2.869366 4.832235 6.705596 26 C 3.969607 4.256905 4.434586 11.373173 4.567127 27 C 4.312653 4.309188 5.217375 11.586858 4.640866 28 C 5.377009 4.839428 6.565852 12.915750 5.455302 29 C 6.069522 5.299610 7.224106 13.979039 6.134883 30 C 5.831235 5.253264 6.684090 13.810307 6.078579 31 C 4.848574 4.749841 5.348263 12.569637 5.342696 32 H 2.099577 2.151985 6.398155 9.764723 1.080719 33 H 3.230004 2.150677 6.133213 12.301278 3.149908 34 H 3.211046 4.971289 1.980667 8.182139 4.333011 35 H 5.108515 6.102237 3.321221 10.943796 6.143110 36 H 6.971868 8.971936 3.350852 7.706121 8.278050 37 H 6.975529 9.170168 4.068822 5.637082 8.198557 38 H 8.161049 10.398665 5.836385 3.487354 9.230177 39 H 6.663069 8.735192 4.893390 3.488284 7.541203 40 H 5.157771 7.243428 2.520731 5.648096 6.253416 41 H 4.111608 4.389543 4.986061 10.811024 4.449063 42 H 7.006124 6.006448 8.299229 14.989444 6.942913 43 H 6.627988 5.931839 7.431491 14.702423 6.852184 44 H 3.263932 3.971574 4.035155 10.905886 4.128778 45 H 2.520540 4.196358 2.732943 9.136635 3.755410 46 H 5.582460 6.869965 2.968743 9.613706 6.583303 47 H 6.623247 7.853289 3.464868 10.531736 7.699150 48 H 6.029762 6.830696 4.169712 11.309402 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339177 1.550143 0.000000 14 C 4.755139 2.547506 1.559982 0.000000 15 C 5.826971 3.914083 2.550983 1.534589 0.000000 16 C 5.434826 2.956815 2.518863 1.506650 2.483361 17 C 7.216117 4.762561 4.810847 3.914174 4.677973 18 C 6.679934 4.355445 4.268883 3.669823 4.344520 19 C 10.412439 8.933022 8.937486 8.922831 9.255374 20 C 7.406604 5.333716 5.287484 4.936683 5.475790 21 C 8.395528 6.366421 6.524346 6.143398 6.765578 22 C 9.282139 7.446327 7.594283 7.342906 7.879939 23 C 9.283209 7.636350 7.628864 7.537184 7.918808 24 C 8.400584 6.804270 6.608384 6.600212 6.859795 25 C 7.416421 5.607161 5.351374 5.237286 5.549116 26 C 3.205059 2.506497 1.523988 2.531163 3.006685 27 C 3.591360 3.568493 2.536906 3.623828 3.675715 28 C 4.220124 4.698520 3.806953 4.769012 4.684303 29 C 4.521518 5.054149 4.348047 5.121369 5.137977 30 C 4.215621 4.367799 3.843123 4.414511 4.680418 31 C 3.560051 3.090522 2.553851 3.112222 3.643891 32 H 3.132314 4.460524 5.181536 6.618161 7.567663 33 H 1.081516 2.857155 3.536861 4.810829 5.839718 34 H 4.345004 2.644029 1.931056 2.511130 3.073735 35 H 4.878024 2.762765 2.165340 1.093001 2.159957 36 H 8.138814 5.719218 5.868827 4.950113 5.679105 37 H 8.630961 6.513399 6.807109 6.304095 7.042816 38 H 10.120988 8.305945 8.554332 8.274357 8.861078 39 H 8.655448 7.268927 6.957711 7.080563 7.202520 40 H 6.863151 5.126831 4.639537 4.612954 4.771878 41 H 3.903452 3.820203 2.739500 3.875166 3.819333 42 H 5.345158 6.099147 5.430977 6.173193 6.107132 43 H 4.869461 5.044337 4.688178 5.085111 5.397621 44 H 2.736863 1.091228 2.188880 2.811069 4.234807 45 H 3.312191 1.091452 2.178621 2.765189 4.188675 46 H 6.000153 4.197923 2.769663 2.164779 1.091978 47 H 6.785770 4.710588 3.502178 2.169734 1.092029 48 H 5.787992 4.239834 2.811929 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608867 5.702233 0.000000 20 C 3.595713 2.535418 1.474261 4.228059 0.000000 21 C 4.715919 3.024384 2.501949 3.721253 1.401016 22 C 5.973071 4.402361 3.774189 2.455056 2.421066 23 C 6.315482 5.195760 4.264042 1.438201 2.789858 24 C 5.539876 4.939261 3.765080 2.455090 2.421107 25 C 4.155661 3.758774 2.487208 3.722257 1.400409 26 C 3.861039 6.236399 5.759128 10.320614 6.778024 27 C 4.886956 7.253011 6.586179 10.598153 7.418839 28 C 6.137008 8.538143 7.936206 11.945594 8.800216 29 C 6.574820 8.974268 8.560965 12.969374 9.574447 30 C 5.854361 8.178968 7.946965 12.751159 9.092723 31 C 4.506399 6.813588 6.585576 11.491140 7.752202 32 H 6.800960 8.037806 7.141603 9.013392 7.249263 33 H 5.688446 7.594425 7.199031 11.309709 8.077200 34 H 2.491260 4.247044 3.231136 7.128129 3.831418 35 H 2.120783 4.258905 4.328621 9.803772 5.703575 36 H 3.488815 1.079868 2.209843 6.601413 2.936475 37 H 4.818055 2.735078 2.724639 4.588617 2.160760 38 H 6.861917 5.068617 4.649496 2.673397 3.405637 39 H 6.185292 5.879512 4.636442 2.673570 3.405780 40 H 3.776136 4.027180 2.685650 4.597743 2.150614 41 H 4.925269 7.181249 6.338309 9.866002 6.985629 42 H 7.639986 10.041018 9.639102 13.994559 10.647903 43 H 6.488032 8.719356 8.630774 13.625223 9.850583 44 H 3.343489 5.070220 4.941646 9.816819 6.063073 45 H 2.571173 3.922981 3.505241 8.052823 4.428912 46 H 2.756827 4.791369 4.174446 8.554507 5.069070 47 H 2.695192 4.494803 4.396070 9.427259 5.581509 48 H 3.437663 5.711774 5.399369 10.229821 6.521301 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399034 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038529 9.087090 9.049377 7.956438 6.741376 27 C 8.739935 9.658220 9.424173 8.217731 7.125177 28 C 10.121832 11.044139 10.792510 9.567771 8.495638 29 C 10.855137 11.876509 11.753657 10.587265 9.435019 30 C 10.305331 11.424042 11.462455 10.392216 9.154395 31 C 8.942272 10.082096 10.176093 9.154755 7.887681 32 H 8.048594 8.503669 8.213348 7.426281 6.909863 33 H 9.088991 10.063243 10.127717 9.233047 8.166772 34 H 5.156329 6.042662 5.873926 4.757778 3.575249 35 H 6.798044 8.069633 8.394678 7.545859 6.169778 36 H 2.924928 4.245393 5.261079 5.279692 4.283391 37 H 1.084677 2.135869 3.386968 3.875942 3.403728 38 H 2.149435 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409609 2.155743 1.084139 2.150542 40 H 3.397590 3.875673 3.392193 2.145395 1.083807 41 H 8.328005 9.131635 8.763898 7.502369 6.511052 42 H 11.934465 12.946256 12.797320 11.611575 10.479530 43 H 11.012967 12.183727 12.307881 11.286812 10.016987 44 H 7.009413 8.170160 8.489757 7.732983 6.498205 45 H 5.364021 6.455465 6.741294 6.028947 4.846413 46 H 6.425896 7.411583 7.280921 6.125759 4.894325 47 H 6.780959 7.934591 8.076244 7.110925 5.798655 48 H 7.825973 8.926854 8.916373 7.805770 6.523896 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432407 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394872 2.381559 2.719010 2.393266 1.384746 32 H 5.535150 5.465436 6.248011 7.018885 7.073657 33 H 3.043411 3.535448 3.903483 3.882126 3.429779 34 H 3.199839 3.616749 5.002671 5.884054 5.639086 35 H 2.742727 4.021993 4.969537 5.021411 4.065665 36 H 7.287437 8.326983 9.605652 10.008368 9.166583 37 H 8.326506 9.166671 10.530568 11.147740 10.474225 38 H 10.060919 10.677050 12.063177 12.864124 12.365040 39 H 8.193334 8.272454 9.574445 10.688400 10.633599 40 H 5.932074 6.200089 7.551052 8.542416 8.354883 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745803 3.989530 4.916484 4.968055 4.034067 45 H 3.457215 4.471216 5.688317 6.113554 5.417248 46 H 3.347726 3.694731 4.801094 5.517417 5.290681 47 H 4.007776 4.731274 5.657180 5.990694 5.435996 48 H 2.667940 3.178239 3.939107 4.281689 3.911769 31 32 33 34 35 31 C 0.000000 32 H 6.378835 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434554 4.961673 4.921674 0.000000 35 H 2.796330 7.125310 4.721915 3.516439 0.000000 36 H 7.805327 8.858837 8.519194 5.287654 5.201736 37 H 9.092665 8.513479 9.254279 5.685271 6.805133 38 H 11.009520 9.271905 10.903587 7.066631 8.938736 39 H 9.468728 7.461903 9.518705 5.038191 8.088744 40 H 7.144411 6.516415 7.579720 2.784620 5.628432 41 H 3.371823 5.125743 4.123398 3.185482 4.516186 42 H 3.388289 7.777621 4.644130 6.937031 6.028216 43 H 2.134511 7.867167 3.943997 6.556890 4.533764 44 H 2.798978 5.164917 2.695685 3.630442 2.580869 45 H 4.098874 4.603513 3.799219 2.525210 3.094387 46 H 4.288916 7.318325 6.175781 2.625873 3.062902 47 H 4.442381 8.544991 6.759652 3.896197 2.514970 48 H 3.112260 7.776632 5.646743 3.726834 2.483875 36 37 38 39 40 36 H 0.000000 37 H 2.305033 0.000000 38 H 4.709318 2.464332 0.000000 39 H 6.294085 4.960020 4.302055 0.000000 40 H 4.753301 4.298053 4.959663 2.479337 0.000000 41 H 8.258024 8.867441 10.173456 7.452354 5.538431 42 H 11.070576 12.230828 13.938198 11.673739 9.567612 43 H 9.655050 11.096119 13.091480 11.582479 9.261815 44 H 5.956372 7.008654 8.972690 8.261501 6.070597 45 H 4.828840 5.473552 7.276861 6.600889 4.538062 46 H 5.804516 6.861500 8.438858 6.353911 4.009585 47 H 5.388510 6.969316 8.867989 7.527679 5.133035 48 H 6.710693 8.105679 9.918603 8.071365 5.681022 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965334 4.505834 0.000000 45 H 4.552384 7.168953 6.066294 1.778142 0.000000 46 H 3.523213 6.480516 6.127472 4.755515 4.377110 47 H 4.896287 6.911276 6.020664 4.916135 4.848293 48 H 3.518194 5.184329 4.622913 4.442627 4.751843 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993499510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000027 0.000030 -0.000037 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1626 111. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000165 -0.000003085 -0.000001073 2 9 -0.000001261 -0.000001242 -0.000000379 3 9 0.000000748 0.000003061 0.000001226 4 8 0.000000351 0.000001344 0.000000090 5 7 -0.000002311 0.000000128 0.000000946 6 7 -0.000002134 0.000001427 0.000001119 7 7 -0.000002953 0.000001681 0.000001293 8 7 0.000000831 -0.000000911 -0.000000910 9 7 0.000001555 0.000001071 0.000000356 10 6 -0.000002653 0.000002822 0.000002092 11 6 -0.000002335 0.000001937 0.000001365 12 6 -0.000001250 0.000000593 0.000000451 13 6 0.000000278 -0.000000982 0.000000258 14 6 0.000000222 -0.000000983 -0.000000637 15 6 0.000001613 -0.000001130 -0.000001191 16 6 0.000000580 -0.000001464 -0.000000762 17 6 0.000000272 -0.000002675 -0.000001206 18 6 0.000000270 -0.000001504 -0.000000619 19 6 0.000000376 0.000001145 -0.000000608 20 6 0.000000444 -0.000000895 -0.000000870 21 6 0.000000211 -0.000001584 -0.000000162 22 6 0.000000007 -0.000000827 -0.000000396 23 6 0.000001482 -0.000000081 -0.000000130 24 6 0.000001441 0.000000748 -0.000000138 25 6 0.000001572 0.000000034 -0.000000325 26 6 0.000000265 0.000000495 0.000000194 27 6 0.000000219 0.000001573 0.000000750 28 6 0.000001223 0.000001870 -0.000000077 29 6 -0.000000129 0.000001232 0.000000864 30 6 -0.000000578 0.000000201 0.000000174 31 6 -0.000000256 -0.000000226 -0.000000431 32 1 -0.000002892 0.000002906 0.000002126 33 1 -0.000002685 0.000000789 0.000001206 34 1 0.000000563 0.000000524 0.000000181 35 1 0.000000239 -0.000001917 -0.000000640 36 1 -0.000000142 -0.000003385 -0.000001444 37 1 -0.000000309 -0.000002450 -0.000000851 38 1 -0.000000087 -0.000001350 -0.000000612 39 1 0.000001870 0.000001607 0.000000048 40 1 0.000001661 0.000000538 -0.000000210 41 1 0.000000937 0.000002020 0.000000697 42 1 0.000000212 0.000001598 0.000000563 43 1 -0.000000782 -0.000000428 0.000000057 44 1 -0.000001801 -0.000001111 0.000000460 45 1 -0.000001607 -0.000000725 0.000000090 46 1 0.000002397 -0.000000196 -0.000000704 47 1 0.000002508 -0.000001588 -0.000001385 48 1 0.000001982 -0.000000604 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000146 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -4.77D-11 DEPred=-1.17D-10 R= 4.09D-01 Trust test= 4.09D-01 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.33436525D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60684 0.39316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71781 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25586 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21344 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90429 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -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 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.574567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946496 6.664016 2 9 0 -2.012781 10.802636 2.890069 3 9 0 2.348982 9.531852 -0.058558 4 8 0 1.107082 8.410638 4.440556 5 7 0 1.134659 11.169478 5.058021 6 7 0 2.181909 10.899862 5.862982 7 7 0 2.704180 12.552631 4.414232 8 7 0 -0.482829 7.355918 6.490466 9 7 0 3.712403 4.226358 12.040530 10 6 0 3.095874 11.753431 5.441921 11 6 0 1.464736 12.150887 4.199219 12 6 0 -0.086661 10.392500 5.137518 13 6 0 -0.045095 9.172602 4.181972 14 6 0 -1.330096 8.307377 4.365557 15 6 0 -1.303033 7.078777 3.446441 16 6 0 -1.462953 7.860287 5.798196 17 6 0 -2.194784 7.255432 8.035228 18 6 0 -0.875933 7.013134 7.769419 19 6 0 2.938017 4.699517 11.321377 20 6 0 0.107560 6.424894 8.696865 21 6 0 -0.142900 6.373001 10.074335 22 6 0 0.779657 5.805102 10.938674 23 6 0 1.975811 5.286788 10.428242 24 6 0 2.242430 5.340839 9.055913 25 6 0 1.310263 5.907823 8.199582 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174489 9.354236 1.964876 28 6 0 1.264602 9.844104 0.671036 29 6 0 0.284935 10.642507 0.103250 30 6 0 -0.831515 10.958381 0.871059 31 6 0 -0.921438 10.467669 2.162817 32 1 0 4.075749 11.805723 5.894762 33 1 0 0.778474 12.534911 3.456759 34 1 0 0.975851 7.977030 5.303245 35 1 0 -2.195566 8.927419 4.118248 36 1 0 -2.751339 7.050674 8.937688 37 1 0 -1.056958 6.793860 10.479181 38 1 0 0.584540 5.768047 12.004343 39 1 0 3.171483 4.937976 8.668717 40 1 0 1.505923 5.947239 7.134312 41 1 0 1.965218 8.737796 2.372433 42 1 0 0.398071 11.004592 -0.911449 43 1 0 -1.631134 11.579059 0.484341 44 1 0 -0.934598 11.038096 4.903028 45 1 0 -0.171755 10.052250 6.171083 46 1 0 -0.414834 6.478782 3.655065 47 1 0 -2.190658 6.464211 3.610627 48 1 0 -1.282581 7.385423 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827356 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661093 4.226016 4.800153 0.000000 5 N 5.455151 3.839397 5.507792 2.827229 0.000000 6 N 5.986268 5.142284 6.079802 3.061827 1.348105 7 N 7.641751 5.256926 5.408985 4.439316 2.188829 8 N 2.555538 5.213778 7.459461 2.800425 4.383082 9 N 9.343929 12.639466 13.281383 9.058449 10.178758 10 C 7.259322 5.789155 5.979007 4.016503 2.082005 11 C 6.584686 3.952819 5.076406 3.765054 1.345234 12 C 4.072736 2.988173 5.802782 2.416310 1.449703 13 C 4.022285 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440518 3.840071 15 C 3.723121 3.831503 5.624927 2.927588 5.027263 16 C 1.734242 4.173360 7.185161 2.958234 4.271557 17 C 1.717015 6.252075 9.557053 5.015823 5.938747 18 C 2.539577 6.281783 8.832963 4.119064 5.354377 19 C 8.188857 11.525859 12.377454 8.029349 9.183798 20 C 3.984578 7.574916 9.556914 4.801915 6.066894 21 C 4.696790 8.644756 10.902447 6.119958 7.057036 22 C 6.071795 9.876898 11.717106 7.008678 7.967725 23 C 6.755482 10.156648 11.319576 6.809222 8.009548 24 C 6.293523 9.271229 10.032424 5.658109 7.154253 25 C 4.977550 7.949386 9.077962 4.520579 6.130682 26 C 5.240614 2.369373 3.620390 2.355542 2.962334 27 C 6.417437 3.621123 2.346331 2.650267 3.586674 28 C 7.575646 4.072362 1.343759 4.035954 4.584664 29 C 7.801412 3.615453 2.349474 4.946655 5.054650 30 C 6.868301 2.344365 3.607594 4.794837 4.630448 31 C 5.548477 1.353561 4.062746 3.678909 3.619707 32 H 8.064188 6.863276 6.602593 4.738597 3.123292 33 H 6.733470 3.333619 4.882859 4.252702 2.134318 34 H 4.167514 4.768583 5.749077 0.974407 3.205788 35 H 2.834130 2.249061 6.201932 3.358337 4.123155 36 H 2.452944 7.155165 10.634941 6.079565 6.864208 37 H 4.417865 8.635885 11.407935 6.615288 7.303301 38 H 6.771311 10.731409 12.759038 8.029147 8.816432 39 H 7.120635 9.729522 9.896744 5.847946 7.484477 40 H 4.918393 7.346410 8.080691 3.672019 5.632104 41 H 6.582736 4.511761 2.586023 2.262866 3.716892 42 H 8.833870 4.506055 2.588907 5.989596 6.017003 43 H 7.290960 2.556563 4.508561 5.760934 5.360589 44 H 4.095606 2.295631 6.137427 3.359446 2.079209 45 H 3.531138 3.836340 6.740427 2.706481 2.047883 46 H 4.207346 4.672726 5.545350 2.581723 5.135353 47 H 3.480957 4.401451 6.594063 3.918220 5.940726 48 H 4.619050 3.528797 4.881742 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478181 6.440000 0.000000 9 N 9.221723 11.335950 7.628717 0.000000 10 C 1.319547 1.359518 5.765821 10.028888 0.000000 11 C 2.201706 1.320549 5.659908 11.372613 2.088753 12 C 2.435184 3.602513 3.347872 10.005287 3.474669 13 C 3.281580 4.363147 2.970033 10.017039 4.256036 14 C 4.614915 5.856615 2.477575 10.049215 5.711660 15 C 5.708343 6.852551 3.164748 10.351293 6.721958 16 C 4.746392 6.426387 1.301641 8.885746 6.005532 17 C 6.095569 8.072904 2.308068 7.753231 7.412712 18 C 5.300146 7.400035 1.381214 6.860127 6.607792 19 C 8.295183 10.461107 6.488171 1.157900 9.184261 20 C 5.688511 7.914073 2.466488 5.385958 6.922283 21 C 6.605506 8.850450 3.731728 4.830876 7.803714 22 C 7.327042 9.581299 4.877034 3.508207 8.423882 23 C 7.238141 9.459985 5.082547 2.596101 8.242295 24 C 6.411022 8.588851 4.250776 3.508679 7.410172 25 C 5.580315 7.773375 2.869361 4.832234 6.705538 26 C 3.969617 4.256902 4.434584 11.373165 4.567133 27 C 4.312665 4.309180 5.217369 11.586844 4.640873 28 C 5.377024 4.839424 6.565847 12.915735 5.455313 29 C 6.069535 5.299612 7.224103 13.979026 6.134895 30 C 5.831247 5.253270 6.684090 13.810301 6.078591 31 C 4.848585 4.749846 5.348264 12.569633 5.342706 32 H 2.099577 2.151986 6.398145 9.764695 1.080719 33 H 3.230004 2.150677 6.133207 12.301265 3.149908 34 H 3.211047 4.971276 1.980662 8.182131 4.333005 35 H 5.108514 6.102236 3.321220 10.943794 6.143110 36 H 6.971873 8.971949 3.350852 7.706124 8.278057 37 H 6.975587 9.170235 4.068831 5.637081 8.198619 38 H 8.161092 10.398713 5.836390 3.487354 9.230222 39 H 6.662994 8.735101 4.893385 3.488283 7.541111 40 H 5.157684 7.243332 2.520723 5.648095 6.253319 41 H 4.111619 4.389530 4.986052 10.811005 4.449067 42 H 7.006137 6.006450 8.299226 14.989430 6.942925 43 H 6.628000 5.931849 7.431491 14.702419 6.852198 44 H 3.263930 3.971580 4.035157 10.905885 4.128779 45 H 2.520537 4.196359 2.732943 9.136636 3.755409 46 H 5.582465 6.869951 2.968752 9.613716 6.583301 47 H 6.623250 7.853284 3.464866 10.531733 7.699150 48 H 6.029776 6.830696 4.169718 11.309410 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216130 4.762573 4.810850 3.914174 4.677969 18 C 6.679937 4.355452 4.268883 3.669823 4.344521 19 C 10.412426 8.933020 8.937481 8.922829 9.255378 20 C 7.406602 5.333720 5.287482 4.936682 5.475792 21 C 8.395562 6.366451 6.524360 6.143403 6.765576 22 C 9.282165 7.446351 7.594294 7.342909 7.879937 23 C 9.283199 7.636350 7.628860 7.537183 7.918812 24 C 8.400538 6.804246 6.608364 6.600207 6.859804 25 C 7.416375 5.607134 5.351352 5.237280 5.549126 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591349 3.568494 2.536906 3.623828 3.675712 28 C 4.220117 4.698523 3.806954 4.769012 4.684299 29 C 4.521516 5.054151 4.348048 5.121369 5.137970 30 C 4.215625 4.367803 3.843124 4.414512 4.680410 31 C 3.560054 3.090526 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181537 6.618161 7.567667 33 H 1.081516 2.857155 3.536852 4.810824 5.839707 34 H 4.344993 2.644029 1.931056 2.511132 3.073743 35 H 4.878024 2.762763 2.165341 1.093001 2.159957 36 H 8.138830 5.719231 5.868830 4.950113 5.679100 37 H 8.631026 6.513452 6.807138 6.304105 7.042810 38 H 10.121035 8.305983 8.554350 8.274362 8.861074 39 H 8.655373 7.268885 6.957680 7.080555 7.202534 40 H 6.863069 5.126777 4.639497 4.612944 4.771897 41 H 3.903437 3.820203 2.739498 3.875165 3.819333 42 H 5.345156 6.099150 5.430978 6.173194 6.107125 43 H 4.869468 5.044342 4.688180 5.085112 5.397612 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973073 4.402359 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236402 5.759128 10.320606 6.778021 27 C 4.886954 7.253010 6.586175 10.598140 7.418832 28 C 6.137007 8.538144 7.936203 11.945580 8.800209 29 C 6.574821 8.974272 8.560964 12.969363 9.574443 30 C 5.854364 8.178975 7.946968 12.751153 9.092723 31 C 4.506403 6.813596 6.585580 11.491136 7.752204 32 H 6.800956 8.037806 7.141596 9.013366 7.249250 33 H 5.688447 7.594441 7.199036 11.309697 8.077200 34 H 2.491259 4.247042 3.231132 7.128121 3.831412 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735069 2.724640 4.588616 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181244 6.338301 9.865984 6.985618 42 H 7.639987 10.041022 9.639102 13.994547 10.647898 43 H 6.488036 8.719366 8.630779 13.625219 9.850586 44 H 3.343494 5.070235 4.941654 9.816819 6.063079 45 H 2.571175 3.922993 3.505249 8.052824 4.428917 46 H 2.756831 4.791371 4.174452 8.554516 5.069078 47 H 2.695188 4.494791 4.396063 9.427255 5.581503 48 H 3.437663 5.711770 5.399371 10.229829 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087099 9.049371 7.956417 6.741354 27 C 8.739943 9.658225 9.424161 8.217704 7.125150 28 C 10.121841 11.044144 10.792498 9.567743 8.495611 29 C 10.855149 11.876517 11.753648 10.587240 9.434995 30 C 10.305347 11.424055 11.462451 10.392196 9.154376 31 C 8.942290 10.082110 10.176092 9.154738 7.887663 32 H 8.048621 8.503689 8.213324 7.426214 6.909799 33 H 9.089025 10.063269 10.127709 9.233004 8.166729 34 H 5.156338 6.042667 5.873918 4.757756 3.575223 35 H 6.798048 8.069636 8.394677 7.545853 6.169772 36 H 2.924921 4.245390 5.261082 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763882 7.502337 6.511020 42 H 11.934477 12.946263 12.797310 11.611549 10.479506 43 H 11.012987 12.183743 12.307879 11.286795 10.016970 44 H 7.009445 8.170185 8.489759 7.732962 6.498182 45 H 5.364055 6.455492 6.741296 6.028924 4.846386 46 H 6.425898 7.411587 7.280931 6.125775 4.894343 47 H 6.780941 7.934575 8.076241 7.110934 5.798667 48 H 7.825973 8.926856 8.916380 7.805783 6.523908 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465446 6.248025 7.018900 7.073671 33 H 3.043396 3.535426 3.903463 3.882113 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021417 4.065670 36 H 7.287442 8.326982 9.605654 10.008373 9.166591 37 H 8.326534 9.166694 10.530591 11.147767 10.474257 38 H 10.060937 10.677063 12.063190 12.864141 12.365062 39 H 8.193300 8.272413 9.574403 10.688361 10.633566 40 H 5.932035 6.200043 7.551008 8.542376 8.354848 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968060 4.034074 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347714 3.694715 4.801076 5.517398 5.290663 47 H 4.007777 4.731274 5.657181 5.990694 5.435996 48 H 2.667942 3.178246 3.939110 4.281684 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378846 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961667 4.921661 0.000000 35 H 2.796334 7.125309 4.721915 3.516439 0.000000 36 H 7.805337 8.858839 8.519215 5.287652 5.201736 37 H 9.092698 8.513539 9.254345 5.685290 6.805143 38 H 11.009543 9.271949 10.903634 7.066643 8.938742 39 H 9.468698 7.461801 9.518635 5.038160 8.088735 40 H 7.144377 6.516312 7.579643 2.784570 5.628421 41 H 3.371822 5.125750 4.123373 3.185478 4.516188 42 H 3.388289 7.777637 4.644117 6.937030 6.028221 43 H 2.134511 7.867182 3.944000 6.556891 4.533769 44 H 2.798985 5.164917 2.695694 3.630442 2.580867 45 H 4.098878 4.603510 3.799223 2.525209 3.094380 46 H 4.288902 7.318325 6.175760 2.625881 3.062902 47 H 4.442381 8.544992 6.759646 3.896198 2.514974 48 H 3.112251 7.776645 5.646732 3.726848 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294097 4.960020 4.302056 0.000000 40 H 4.753316 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867458 10.173464 7.452308 5.538379 42 H 11.070581 12.230856 13.938215 11.673698 9.567571 43 H 9.655061 11.096154 13.091505 11.582449 9.261783 44 H 5.956388 7.008708 8.972728 8.261463 6.070551 45 H 4.828853 5.473610 7.276901 6.600849 4.538009 46 H 5.804518 6.861499 8.438858 6.353932 4.009613 47 H 5.388496 6.969289 8.867967 7.527698 5.133062 48 H 6.710686 8.105676 9.918603 8.071381 5.681040 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480495 6.127455 4.755514 4.377112 47 H 4.896286 6.911276 6.020664 4.916137 4.848291 48 H 3.518207 5.184324 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993667293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000024 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3130 1478. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000069 -0.000002990 -0.000001294 2 9 -0.000000931 -0.000001353 -0.000000337 3 9 0.000001120 0.000002998 0.000000929 4 8 0.000000452 0.000000943 0.000000110 5 7 -0.000002045 0.000000750 0.000000846 6 7 -0.000002014 0.000001355 0.000001267 7 7 -0.000003064 0.000002195 0.000001863 8 7 0.000000565 -0.000000901 -0.000000567 9 7 0.000001250 0.000001234 0.000000134 10 6 -0.000002725 0.000002349 0.000001692 11 6 -0.000002440 0.000001374 0.000001252 12 6 -0.000001569 -0.000000327 0.000000316 13 6 -0.000000127 -0.000000012 -0.000000007 14 6 0.000000522 -0.000001165 -0.000000614 15 6 0.000001920 -0.000000869 -0.000000933 16 6 0.000000475 -0.000001595 -0.000000834 17 6 0.000000230 -0.000002758 -0.000001260 18 6 0.000000420 -0.000001583 -0.000000621 19 6 0.000001298 0.000000636 0.000000142 20 6 0.000000648 -0.000000969 -0.000000627 21 6 0.000000214 -0.000001499 -0.000000744 22 6 0.000000288 -0.000000898 -0.000000465 23 6 0.000000851 0.000000238 -0.000000338 24 6 0.000001414 0.000000675 -0.000000146 25 6 0.000001113 0.000000176 -0.000000242 26 6 0.000000039 0.000000384 0.000000235 27 6 0.000000575 0.000001548 0.000000439 28 6 0.000000525 0.000001936 0.000000721 29 6 0.000000151 0.000001221 0.000000482 30 6 -0.000000412 0.000000143 0.000000161 31 6 -0.000000618 -0.000000161 0.000000121 32 1 -0.000002891 0.000002993 0.000002095 33 1 -0.000002656 0.000000827 0.000001139 34 1 0.000000502 0.000000531 0.000000164 35 1 0.000000142 -0.000001756 -0.000000773 36 1 -0.000000006 -0.000003378 -0.000001445 37 1 -0.000000299 -0.000002343 -0.000000894 38 1 0.000000036 -0.000001342 -0.000000565 39 1 0.000001839 0.000001545 0.000000128 40 1 0.000001556 0.000000532 -0.000000224 41 1 0.000000910 0.000002089 0.000000620 42 1 0.000000153 0.000001595 0.000000622 43 1 -0.000000794 -0.000000435 0.000000042 44 1 -0.000001879 -0.000000906 0.000000162 45 1 -0.000001481 -0.000000587 0.000000206 46 1 0.000002326 -0.000000192 -0.000000750 47 1 0.000002348 -0.000001654 -0.000001376 48 1 0.000002004 -0.000000597 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 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 0.000000247 RMS 0.000000060 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 2.23D-11 DEPred=-4.57D-11 R=-4.87D-01 Trust test=-4.87D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.03912907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114446D-03 Quartic linear search produced a step of -0.75060. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45975 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 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0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04850 0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 0.00000 1.56240 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.060995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963122 7.946489 6.664009 2 9 0 -2.012781 10.802632 2.890073 3 9 0 2.348987 9.531872 -0.058557 4 8 0 1.107088 8.410637 4.440553 5 7 0 1.134654 11.169481 5.058019 6 7 0 2.181915 10.899862 5.862965 7 7 0 2.704155 12.552657 4.414233 8 7 0 -0.482824 7.355913 6.490465 9 7 0 3.712392 4.226349 12.040538 10 6 0 3.095868 11.753446 5.441906 11 6 0 1.464713 12.150905 4.199228 12 6 0 -0.086660 10.392494 5.137521 13 6 0 -0.045091 9.172600 4.181971 14 6 0 -1.330089 8.307369 4.365553 15 6 0 -1.303017 7.078768 3.446439 16 6 0 -1.462948 7.860280 5.798192 17 6 0 -2.194783 7.255427 8.035223 18 6 0 -0.875932 7.013131 7.769417 19 6 0 2.938008 4.699509 11.321383 20 6 0 0.107560 6.424890 8.696866 21 6 0 -0.142880 6.373045 10.074341 22 6 0 0.779674 5.805144 10.938682 23 6 0 1.975804 5.286781 10.428246 24 6 0 2.242404 5.340785 9.055911 25 6 0 1.310240 5.907771 8.199578 26 6 0 0.060308 9.664765 2.743498 27 6 0 1.174493 9.354245 1.964876 28 6 0 1.264605 9.844117 0.671038 29 6 0 0.284936 10.642518 0.103254 30 6 0 -0.831516 10.958386 0.871064 31 6 0 -0.921437 10.467670 2.162820 32 1 0 4.075747 11.805740 5.894737 33 1 0 0.778439 12.534934 3.456781 34 1 0 0.975860 7.977030 5.303242 35 1 0 -2.195561 8.927406 4.118240 36 1 0 -2.751339 7.050665 8.937682 37 1 0 -1.056919 6.793944 10.479188 38 1 0 0.584573 5.768127 12.004355 39 1 0 3.171440 4.937885 8.668713 40 1 0 1.505883 5.947151 7.134304 41 1 0 1.965225 8.737806 2.372432 42 1 0 0.398070 11.004606 -0.911444 43 1 0 -1.631137 11.579062 0.484347 44 1 0 -0.934603 11.038085 4.903034 45 1 0 -0.171749 10.052242 6.171085 46 1 0 -0.414824 6.478768 3.655079 47 1 0 -2.190648 6.464208 3.610610 48 1 0 -1.282545 7.385412 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827348 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661095 4.226016 4.800153 0.000000 5 N 5.455149 3.839390 5.507787 2.827233 0.000000 6 N 5.986275 5.142277 6.079780 3.061821 1.348105 7 N 7.641748 5.256914 5.408987 4.439330 2.188828 8 N 2.555538 5.213776 7.459466 2.800429 4.383086 9 N 9.343928 12.639466 13.281398 9.058457 10.178771 10 C 7.259326 5.789145 5.978989 4.016506 2.082005 11 C 6.584678 3.952809 5.076417 3.765069 1.345234 12 C 4.072731 2.988173 5.802781 2.416311 1.449703 13 C 4.022283 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440517 3.840072 15 C 3.723124 3.831510 5.624930 2.927583 5.027262 16 C 1.734242 4.173357 7.185163 2.958236 4.271558 17 C 1.717015 6.252068 9.557056 5.015827 5.938747 18 C 2.539576 6.281778 8.832968 4.119068 5.354380 19 C 8.188855 11.525859 12.377468 8.029357 9.183810 20 C 3.984577 7.574913 9.556922 4.801921 6.066900 21 C 4.696791 8.644736 10.902440 6.119948 7.057009 22 C 6.071796 9.876882 11.717103 7.008671 7.967705 23 C 6.755480 10.156646 11.319588 6.809230 8.009559 24 C 6.293520 9.271242 10.032452 5.658132 7.154296 25 C 4.977547 7.949401 9.077990 4.520606 6.130728 26 C 5.240612 2.369373 3.620390 2.355542 2.962330 27 C 6.417436 3.621123 2.346331 2.650267 3.586670 28 C 7.575644 4.072362 1.343759 4.035954 4.584658 29 C 7.801408 3.615453 2.349474 4.946655 5.054643 30 C 6.868295 2.344365 3.607594 4.794837 4.630440 31 C 5.548472 1.353561 4.062746 3.678909 3.619700 32 H 8.064197 6.863265 6.602566 4.738598 3.123291 33 H 6.733455 3.333608 4.882888 4.252722 2.134318 34 H 4.167518 4.768584 5.749078 0.974407 3.205791 35 H 2.834129 2.249060 6.201929 3.358337 4.123156 36 H 2.452946 7.155159 10.634944 6.079569 6.864210 37 H 4.417868 8.635851 11.407915 6.615266 7.303245 38 H 6.771314 10.731384 12.759026 8.029133 8.816393 39 H 7.120631 9.729547 9.896786 5.847982 7.484544 40 H 4.918388 7.346440 8.080735 3.672069 5.632184 41 H 6.582737 4.511761 2.586023 2.262866 3.716890 42 H 8.833866 4.506055 2.588907 5.989596 6.016995 43 H 7.290953 2.556563 4.508561 5.760934 5.360581 44 H 4.095594 2.295631 6.137428 3.359446 2.079208 45 H 3.531138 3.836343 6.740425 2.706480 2.047884 46 H 4.207338 4.672740 5.545375 2.581725 5.135359 47 H 3.480965 4.401447 6.594061 3.918221 5.940726 48 H 4.619058 3.528811 4.881731 3.306412 5.218841 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440010 0.000000 9 N 9.221743 11.335981 7.628717 0.000000 10 C 1.319548 1.359518 5.765831 10.028919 0.000000 11 C 2.201706 1.320549 5.659913 11.372633 2.088753 12 C 2.435185 3.602513 3.347869 10.005288 3.474669 13 C 3.281574 4.363151 2.970034 10.017042 4.256034 14 C 4.614914 5.856617 2.477574 10.049215 5.711661 15 C 5.708336 6.852555 3.164746 10.351288 6.721955 16 C 4.746396 6.426390 1.301641 8.885746 6.005537 17 C 6.095581 8.072906 2.308068 7.753230 7.412723 18 C 5.300157 7.400043 1.381214 6.860127 6.607805 19 C 8.295203 10.461135 6.488170 1.157900 9.184291 20 C 5.688525 7.914088 2.466488 5.385958 6.922301 21 C 6.605485 8.850426 3.731723 4.830876 7.803695 22 C 7.327028 9.581283 4.877030 3.508207 8.423870 23 C 7.238159 9.460010 5.082547 2.596101 8.242322 24 C 6.411076 8.588917 4.250780 3.508679 7.410239 25 C 5.580372 7.773439 2.869367 4.832234 6.705605 26 C 3.969604 4.256901 4.434585 11.373171 4.567123 27 C 4.312647 4.309183 5.217373 11.586854 4.640860 28 C 5.377003 4.839422 6.565851 12.915746 5.455295 29 C 6.069516 5.299603 7.224105 13.979036 6.134876 30 C 5.831232 5.253258 6.684090 13.810306 6.078574 31 C 4.848573 4.749837 5.348264 12.569637 5.342693 32 H 2.099577 2.151986 6.398157 9.764735 1.080719 33 H 3.230004 2.150677 6.133211 12.301282 3.149908 34 H 3.211044 4.971288 1.980668 8.182137 4.333010 35 H 5.108516 6.102235 3.321221 10.943795 6.143111 36 H 6.971886 8.971952 3.350852 7.706120 8.278069 37 H 6.975538 9.170177 4.068822 5.637082 8.198568 38 H 8.161058 10.398674 5.836384 3.487354 9.230188 39 H 6.663074 8.735200 4.893390 3.488283 7.541211 40 H 5.157777 7.243435 2.520733 5.648095 6.253424 41 H 4.111601 4.389540 4.986058 10.811018 4.449057 42 H 7.006118 6.006440 8.299228 14.989441 6.942905 43 H 6.627987 5.931833 7.431491 14.702423 6.852180 44 H 3.263932 3.971575 4.035150 10.905882 4.128779 45 H 2.520542 4.196359 2.732940 9.136633 3.755411 46 H 5.582463 6.869969 2.968741 9.613700 6.583307 47 H 6.623250 7.853288 3.464875 10.531741 7.699152 48 H 6.029757 6.830689 4.169712 11.309396 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339178 1.550144 0.000000 14 C 4.755140 2.547508 1.559982 0.000000 15 C 5.826971 3.914085 2.550983 1.534589 0.000000 16 C 5.434828 2.956816 2.518863 1.506650 2.483361 17 C 7.216127 4.762568 4.810850 3.914174 4.677969 18 C 6.679940 4.355448 4.268883 3.669823 4.344519 19 C 10.412445 8.933021 8.937484 8.922829 9.255372 20 C 7.406610 5.333718 5.287484 4.936682 5.475789 21 C 8.395533 6.366422 6.524346 6.143397 6.765578 22 C 9.282144 7.446327 7.594283 7.342905 7.879938 23 C 9.283215 7.636350 7.628863 7.537183 7.918807 24 C 8.400590 6.804270 6.608383 6.600211 6.859794 25 C 7.416427 5.607163 5.351373 5.237285 5.549115 26 C 3.205058 2.506498 1.523988 2.531164 3.006686 27 C 3.591360 3.568493 2.536906 3.623828 3.675715 28 C 4.220124 4.698522 3.806954 4.769012 4.684302 29 C 4.521517 5.054151 4.348047 5.121369 5.137976 30 C 4.215619 4.367802 3.843124 4.414512 4.680417 31 C 3.560049 3.090526 2.553853 3.112223 3.643890 32 H 3.132314 4.460524 5.181534 6.618161 7.567663 33 H 1.081516 2.857154 3.536862 4.810827 5.839718 34 H 4.345004 2.644028 1.931056 2.511133 3.073739 35 H 4.878023 2.762766 2.165341 1.093001 2.159957 36 H 8.138826 5.719227 5.868830 4.950113 5.679100 37 H 8.630966 6.513400 6.807109 6.304095 7.042816 38 H 10.120993 8.305946 8.554332 8.274356 8.861077 39 H 8.655454 7.268927 6.957710 7.080563 7.202519 40 H 6.863157 5.126832 4.639537 4.612954 4.771878 41 H 3.903453 3.820202 2.739498 3.875165 3.819333 42 H 5.345156 6.099149 5.430978 6.173194 6.107131 43 H 4.869459 5.044341 4.688180 5.085112 5.397620 44 H 2.736864 1.091228 2.188881 2.811069 4.234807 45 H 3.312192 1.091452 2.178621 2.765191 4.188677 46 H 6.000159 4.197926 2.769666 2.164779 1.091979 47 H 6.785770 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239834 2.811926 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608866 5.702232 0.000000 20 C 3.595713 2.535418 1.474261 4.228057 0.000000 21 C 4.715919 3.024385 2.501949 3.721252 1.401016 22 C 5.973071 4.402362 3.774189 2.455055 2.421066 23 C 6.315482 5.195760 4.264042 1.438200 2.789857 24 C 5.539876 4.939260 3.765080 2.455090 2.421107 25 C 4.155661 3.758773 2.487209 3.722256 1.400410 26 C 3.861040 6.236401 5.759129 10.320612 6.778024 27 C 4.886956 7.253011 6.586178 10.598150 7.418838 28 C 6.137008 8.538145 7.936206 11.945590 8.800215 29 C 6.574821 8.974271 8.560965 12.969371 9.574446 30 C 5.854362 8.178972 7.946967 12.751158 9.092724 31 C 4.506401 6.813592 6.585578 11.491140 7.752204 32 H 6.800964 8.037821 7.141613 9.013404 7.249274 33 H 5.688445 7.594431 7.199033 11.309712 8.077203 34 H 2.491263 4.247048 3.231138 7.128127 3.831418 35 H 2.120783 4.258905 4.328621 9.803771 5.703575 36 H 3.488815 1.079868 2.209843 6.601412 2.936476 37 H 4.818055 2.735080 2.724640 4.588616 2.160761 38 H 6.861917 5.068618 4.649495 2.673397 3.405637 39 H 6.185291 5.879512 4.636442 2.673570 3.405780 40 H 3.776137 4.027179 2.685651 4.597742 2.150615 41 H 4.925267 7.181248 6.338306 9.865997 6.985626 42 H 7.639986 10.041021 9.639103 13.994556 10.647902 43 H 6.488033 8.719361 8.630777 13.625223 9.850585 44 H 3.343487 5.070224 4.941645 9.816816 6.063071 45 H 2.571175 3.922991 3.505244 8.052820 4.428913 46 H 2.756823 4.791359 4.174439 8.554500 5.069064 47 H 2.695196 4.494802 4.396074 9.427264 5.581514 48 H 3.437663 5.711772 5.399367 10.229816 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038529 9.087089 9.049376 7.956437 6.741375 27 C 8.739934 9.658219 9.424170 8.217729 7.125175 28 C 10.121831 11.044138 10.792508 9.567768 8.495636 29 C 10.855137 11.876509 11.753656 10.587263 9.435018 30 C 10.305332 11.424043 11.462455 10.392216 9.154395 31 C 8.942274 10.082097 10.176094 9.154756 7.887682 32 H 8.048607 8.503683 8.213360 7.426291 6.909874 33 H 9.088993 10.063246 10.127720 9.233051 8.166776 34 H 5.156329 6.042662 5.873924 4.757777 3.575249 35 H 6.798043 8.069633 8.394677 7.545858 6.169778 36 H 2.924930 4.245395 5.261079 5.279691 4.283390 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328002 9.131631 8.763894 7.502365 6.511048 42 H 11.934465 12.946255 12.797318 11.611572 10.479528 43 H 11.012970 12.183729 12.307881 11.286812 10.016987 44 H 7.009411 8.170157 8.489755 7.732981 6.498204 45 H 5.364022 6.455465 6.741292 6.028946 4.846413 46 H 6.425890 7.411577 7.280915 6.125754 4.894319 47 H 6.780964 7.934596 8.076250 7.110930 5.798661 48 H 7.825971 8.926851 8.916369 7.805766 6.523892 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535145 5.465428 6.248001 7.018876 7.073651 33 H 3.043412 3.535452 3.903488 3.882129 3.429780 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742728 4.021994 4.969539 5.021413 4.065667 36 H 7.287441 8.326984 9.605654 10.008372 9.166588 37 H 8.326506 9.166671 10.530567 11.147740 10.474227 38 H 10.060919 10.677049 12.063176 12.864123 12.365042 39 H 8.193333 8.272451 9.574442 10.688397 10.633598 40 H 5.932074 6.200087 7.551050 8.542415 8.354883 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989533 4.916490 4.968062 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417252 46 H 3.347731 3.694737 4.801100 5.517422 5.290685 47 H 4.007774 4.731272 5.657177 5.990688 5.435991 48 H 2.667936 3.178233 3.939102 4.281685 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378831 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961671 4.921675 0.000000 35 H 2.796332 7.125310 4.721913 3.516441 0.000000 36 H 7.805333 8.858857 8.519203 5.287658 5.201737 37 H 9.092668 8.513492 9.254281 5.685271 6.805132 38 H 11.009522 9.271919 10.903590 7.066630 8.938735 39 H 9.468728 7.461913 9.518710 5.038190 8.088744 40 H 7.144412 6.516424 7.579725 2.784622 5.628432 41 H 3.371822 5.125734 4.123403 3.185479 4.516186 42 H 3.388289 7.777611 4.644133 6.937030 6.028217 43 H 2.134511 7.867161 3.943997 6.556891 4.533766 44 H 2.798986 5.164917 2.695685 3.630440 2.580869 45 H 4.098878 4.603514 3.799219 2.525206 3.094389 46 H 4.288920 7.318328 6.175787 2.625878 3.062902 47 H 4.442376 8.544993 6.759649 3.896205 2.514967 48 H 3.112258 7.776624 5.646740 3.726833 2.483878 36 37 38 39 40 36 H 0.000000 37 H 2.305039 0.000000 38 H 4.709320 2.464332 0.000000 39 H 6.294084 4.960020 4.302056 0.000000 40 H 4.753300 4.298054 4.959663 2.479336 0.000000 41 H 8.258023 8.867438 10.173452 7.452350 5.538427 42 H 11.070579 12.230829 13.938198 11.673735 9.567610 43 H 9.655056 11.096122 13.091482 11.582479 9.261816 44 H 5.956378 7.008651 8.972687 8.261499 6.070597 45 H 4.828852 5.473553 7.276860 6.600887 4.538063 46 H 5.804504 6.861494 8.438851 6.353907 4.009581 47 H 5.388507 6.969321 8.867994 7.527685 5.133041 48 H 6.710690 8.105678 9.918601 8.071360 5.681018 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523219 6.480520 6.127476 4.755517 4.377110 47 H 4.896286 6.911271 6.020657 4.916134 4.848297 48 H 3.518188 5.184325 4.622911 4.442627 4.751842 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989986275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= 0.000031 0.000021 -0.000028 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000028 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2257 855. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000021 -0.000003099 -0.000001242 2 9 -0.000001070 -0.000001312 -0.000000259 3 9 0.000001003 0.000003012 0.000001022 4 8 0.000000434 0.000000987 0.000000265 5 7 -0.000002183 0.000000564 0.000001003 6 7 -0.000002161 0.000001569 0.000001285 7 7 -0.000002912 0.000002072 0.000001770 8 7 0.000000630 -0.000000963 -0.000000788 9 7 0.000001306 0.000001209 0.000000168 10 6 -0.000002653 0.000002410 0.000001705 11 6 -0.000002446 0.000001370 0.000001247 12 6 -0.000001360 -0.000000023 0.000000242 13 6 -0.000000041 -0.000000297 0.000000013 14 6 0.000000491 -0.000001060 -0.000000652 15 6 0.000001839 -0.000000944 -0.000000937 16 6 0.000000456 -0.000001608 -0.000000800 17 6 0.000000205 -0.000002620 -0.000001159 18 6 0.000000371 -0.000001581 -0.000000698 19 6 0.000001020 0.000000795 -0.000000098 20 6 0.000000631 -0.000000951 -0.000000664 21 6 0.000000105 -0.000001631 -0.000000571 22 6 0.000000282 -0.000000923 -0.000000476 23 6 0.000001098 0.000000098 -0.000000181 24 6 0.000001435 0.000000693 -0.000000040 25 6 0.000001277 0.000000292 -0.000000335 26 6 0.000000050 0.000000480 0.000000233 27 6 0.000000446 0.000001555 0.000000559 28 6 0.000000731 0.000001937 0.000000441 29 6 0.000000061 0.000001228 0.000000592 30 6 -0.000000454 0.000000145 0.000000186 31 6 -0.000000378 -0.000000263 -0.000000091 32 1 -0.000002902 0.000002974 0.000002101 33 1 -0.000002693 0.000000849 0.000001115 34 1 0.000000523 0.000000549 0.000000086 35 1 0.000000196 -0.000001757 -0.000000736 36 1 -0.000000021 -0.000003362 -0.000001448 37 1 -0.000000327 -0.000002403 -0.000000914 38 1 -0.000000019 -0.000001379 -0.000000584 39 1 0.000001861 0.000001604 0.000000105 40 1 0.000001573 0.000000569 -0.000000207 41 1 0.000000920 0.000002072 0.000000636 42 1 0.000000173 0.000001594 0.000000612 43 1 -0.000000787 -0.000000433 0.000000051 44 1 -0.000001891 -0.000000929 0.000000251 45 1 -0.000001515 -0.000000666 0.000000151 46 1 0.000002350 -0.000000166 -0.000000797 47 1 0.000002398 -0.000001661 -0.000001327 48 1 0.000001968 -0.000000599 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003362 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000050 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.36D-11 DEPred=-2.06D-11 R=-6.62D-01 Trust test=-6.62D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.81937595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114449D-03 Quartic linear search produced a step of -0.64966. Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 -0.00000 0.00000 -0.00000 2.45975 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95446 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93153 A23 1.86719 0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 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2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 -0.00000 0.00000 2.08671 A61 2.09357 0.00000 -0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11077 -0.00000 -0.00000 0.00000 0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.675349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946503 6.664017 2 9 0 -2.012781 10.802632 2.890069 3 9 0 2.348988 9.531860 -0.058555 4 8 0 1.107085 8.410638 4.440556 5 7 0 1.134654 11.169481 5.058021 6 7 0 2.181908 10.899866 5.862977 7 7 0 2.704165 12.552646 4.414235 8 7 0 -0.482828 7.355912 6.490463 9 7 0 3.712398 4.226349 12.040531 10 6 0 3.095867 11.753442 5.441918 11 6 0 1.464723 12.150896 4.199223 12 6 0 -0.086663 10.392497 5.137519 13 6 0 -0.045094 9.172600 4.181972 14 6 0 -1.330093 8.307372 4.365555 15 6 0 -1.303025 7.078772 3.446440 16 6 0 -1.462951 7.860283 5.798194 17 6 0 -2.194780 7.255441 8.035229 18 6 0 -0.875932 7.013135 7.769418 19 6 0 2.938013 4.699509 11.321377 20 6 0 0.107561 6.424892 8.696865 21 6 0 -0.142889 6.373022 10.074337 22 6 0 0.779667 5.805121 10.938677 23 6 0 1.975808 5.286782 10.428241 24 6 0 2.242417 5.340810 9.055909 25 6 0 1.310252 5.907797 8.199579 26 6 0 0.060307 9.664762 2.743498 27 6 0 1.174492 9.354239 1.964877 28 6 0 1.264606 9.844109 0.671038 29 6 0 0.284938 10.642511 0.103252 30 6 0 -0.831514 10.958381 0.871060 31 6 0 -0.921437 10.467668 2.162817 32 1 0 4.075742 11.805737 5.894757 33 1 0 0.778456 12.534920 3.456768 34 1 0 0.975854 7.977028 5.303243 35 1 0 -2.195564 8.927411 4.118244 36 1 0 -2.751334 7.050687 8.937692 37 1 0 -1.056937 6.793900 10.479185 38 1 0 0.584558 5.768084 12.004347 39 1 0 3.171461 4.937928 8.668712 40 1 0 1.505903 5.947196 7.134306 41 1 0 1.965223 8.737800 2.372435 42 1 0 0.398074 11.004597 -0.911447 43 1 0 -1.631133 11.579058 0.484341 44 1 0 -0.934603 11.038090 4.903030 45 1 0 -0.171754 10.052246 6.171084 46 1 0 -0.414825 6.478778 3.655066 47 1 0 -2.190650 6.464204 3.610624 48 1 0 -1.282571 7.385416 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827349 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661091 4.226016 4.800153 0.000000 5 N 5.455141 3.839394 5.507790 2.827231 0.000000 6 N 5.986262 5.142281 6.079794 3.061826 1.348105 7 N 7.641740 5.256920 5.408987 4.439323 2.188829 8 N 2.555538 5.213778 7.459462 2.800427 4.383087 9 N 9.343929 12.639467 13.281386 9.058451 10.178767 10 C 7.259314 5.789151 5.979001 4.016506 2.082005 11 C 6.584674 3.952814 5.076411 3.765060 1.345234 12 C 4.072725 2.988173 5.802782 2.416310 1.449703 13 C 4.022281 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978161 5.882836 2.440517 3.840072 15 C 3.723128 3.831506 5.624929 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958235 4.271556 17 C 1.717015 6.252069 9.557053 5.015822 5.938739 18 C 2.539576 6.281780 8.832964 4.119064 5.354376 19 C 8.188856 11.525860 12.377457 8.029351 9.183805 20 C 3.984578 7.574915 9.556915 4.801916 6.066896 21 C 4.696790 8.644748 10.902441 6.119951 7.057023 22 C 6.071796 9.876891 11.717101 7.008673 7.967715 23 C 6.755481 10.156648 11.319578 6.809224 8.009554 24 C 6.293522 9.271235 10.032433 5.658119 7.154275 25 C 4.977549 7.949393 9.077972 4.520590 6.130704 26 C 5.240611 2.369373 3.620390 2.355542 2.962332 27 C 6.417435 3.621123 2.346331 2.650267 3.586673 28 C 7.575644 4.072362 1.343759 4.035954 4.584661 29 C 7.801409 3.615453 2.349474 4.946655 5.054646 30 C 6.868297 2.344365 3.607594 4.794837 4.630444 31 C 5.548472 1.353561 4.062747 3.678909 3.619704 32 H 8.064183 6.863271 6.602584 4.738599 3.123292 33 H 6.733455 3.333613 4.882871 4.252710 2.134318 34 H 4.167512 4.768584 5.749077 0.974407 3.205793 35 H 2.834129 2.249061 6.201932 3.358337 4.123155 36 H 2.452945 7.155158 10.634941 6.079563 6.864198 37 H 4.417866 8.635870 11.407923 6.615275 7.303273 38 H 6.771312 10.731399 12.759029 8.029138 8.816413 39 H 7.120633 9.729534 9.896760 5.847962 7.484512 40 H 4.918392 7.346424 8.080709 3.672041 5.632144 41 H 6.582735 4.511761 2.586023 2.262866 3.716892 42 H 8.833868 4.506055 2.588907 5.989596 6.016999 43 H 7.290955 2.556563 4.508561 5.760934 5.360585 44 H 4.095591 2.295632 6.137428 3.359446 2.079209 45 H 3.531128 3.836342 6.740426 2.706479 2.047883 46 H 4.207352 4.672729 5.545354 2.581722 5.135354 47 H 3.480967 4.401453 6.594065 3.918219 5.940726 48 H 4.619056 3.528801 4.881744 3.306429 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440007 0.000000 9 N 9.221735 11.335967 7.628717 0.000000 10 C 1.319548 1.359518 5.765829 10.028905 0.000000 11 C 2.201706 1.320548 5.659913 11.372625 2.088753 12 C 2.435185 3.602513 3.347873 10.005289 3.474669 13 C 3.281579 4.363150 2.970034 10.017040 4.256036 14 C 4.614916 5.856616 2.477574 10.049215 5.711662 15 C 5.708342 6.852554 3.164745 10.351289 6.721959 16 C 4.746393 6.426388 1.301641 8.885746 6.005534 17 C 6.095565 8.072896 2.308068 7.753231 7.412708 18 C 5.300149 7.400036 1.381214 6.860127 6.607795 19 C 8.295195 10.461122 6.488171 1.157900 9.184277 20 C 5.688517 7.914079 2.466488 5.385958 6.922290 21 C 6.605494 8.850437 3.731727 4.830876 7.803703 22 C 7.327034 9.581291 4.877033 3.508207 8.423875 23 C 7.238151 9.459998 5.082547 2.596101 8.242309 24 C 6.411051 8.588884 4.250777 3.508679 7.410206 25 C 5.580344 7.773406 2.869363 4.832234 6.705571 26 C 3.969612 4.256902 4.434584 11.373167 4.567130 27 C 4.312659 4.309182 5.217370 11.586847 4.640869 28 C 5.377016 4.839424 6.565848 12.915738 5.455306 29 C 6.069527 5.299608 7.224104 13.979029 6.134888 30 C 5.831241 5.253264 6.684090 13.810303 6.078584 31 C 4.848580 4.749842 5.348264 12.569635 5.342701 32 H 2.099577 2.151986 6.398154 9.764716 1.080719 33 H 3.230004 2.150677 6.133211 12.301275 3.149908 34 H 3.211051 4.971285 1.980664 8.182133 4.333012 35 H 5.108515 6.102235 3.321220 10.943795 6.143110 36 H 6.971866 8.971938 3.350852 7.706123 8.278049 37 H 6.975560 9.170205 4.068828 5.637081 8.198591 38 H 8.161074 10.398693 5.836388 3.487354 9.230204 39 H 6.663036 8.735151 4.893387 3.488284 7.541163 40 H 5.157731 7.243382 2.520726 5.648095 6.253372 41 H 4.111613 4.389536 4.986054 10.811008 4.449065 42 H 7.006129 6.006446 8.299227 14.989433 6.942917 43 H 6.627994 5.931842 7.431492 14.702420 6.852190 44 H 3.263931 3.971578 4.035156 10.905886 4.128779 45 H 2.520538 4.196359 2.732945 9.136636 3.755409 46 H 5.582464 6.869957 2.968748 9.613710 6.583303 47 H 6.623250 7.853287 3.464863 10.531728 7.699152 48 H 6.029774 6.830699 4.169715 11.309406 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483361 17 C 7.216120 4.762563 4.810847 3.914174 4.677973 18 C 6.679936 4.355448 4.268882 3.669823 4.344521 19 C 10.412437 8.933022 8.937482 8.922829 9.255374 20 C 7.406605 5.333719 5.287482 4.936682 5.475790 21 C 8.395547 6.366437 6.524353 6.143400 6.765577 22 C 9.282155 7.446340 7.594288 7.342907 7.879937 23 C 9.283207 7.636351 7.628861 7.537183 7.918809 24 C 8.400564 6.804259 6.608373 6.600208 6.859798 25 C 7.416400 5.607148 5.351361 5.237282 5.549120 26 C 3.205056 2.506499 1.523988 2.531164 3.006684 27 C 3.591354 3.568494 2.536906 3.623828 3.675714 28 C 4.220120 4.698522 3.806954 4.769012 4.684301 29 C 4.521516 5.054151 4.348047 5.121369 5.137973 30 C 4.215622 4.367802 3.843124 4.414513 4.680414 31 C 3.560052 3.090526 2.553853 3.112223 3.643887 32 H 3.132314 4.460524 5.181538 6.618162 7.567668 33 H 1.081516 2.857155 3.536856 4.810825 5.839711 34 H 4.345001 2.644030 1.931056 2.511131 3.073740 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138818 5.719220 5.868826 4.950113 5.679105 37 H 8.630996 6.513427 6.807124 6.304101 7.042813 38 H 10.121015 8.305965 8.554341 8.274360 8.861075 39 H 8.655414 7.268907 6.957694 7.080558 7.202525 40 H 6.863112 5.126804 4.639515 4.612948 4.771886 41 H 3.903445 3.820202 2.739498 3.875165 3.819333 42 H 5.345156 6.099149 5.430978 6.173194 6.107128 43 H 4.869463 5.044341 4.688180 5.085112 5.397616 44 H 2.736868 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000144 4.197922 2.769659 2.164779 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721252 1.401016 22 C 5.973072 4.402360 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939263 3.765080 2.455090 2.421107 25 C 4.155660 3.758777 2.487209 3.722257 1.400410 26 C 3.861040 6.236399 5.759127 10.320608 6.778021 27 C 4.886955 7.253008 6.586175 10.598142 7.418833 28 C 6.137007 8.538143 7.936203 11.945582 8.800210 29 C 6.574821 8.974270 8.560963 12.969365 9.574443 30 C 5.854363 8.178972 7.946967 12.751155 9.092723 31 C 4.506402 6.813592 6.585579 11.491138 7.752203 32 H 6.800960 8.037803 7.141601 9.013386 7.249260 33 H 5.688445 7.594429 7.199032 11.309706 8.077200 34 H 2.491259 4.247041 3.231132 7.128123 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936477 37 H 4.818060 2.735073 2.724640 4.588616 2.160761 38 H 6.861919 5.068614 4.649495 2.673397 3.405637 39 H 6.185289 5.879516 4.636442 2.673570 3.405780 40 H 3.776134 4.027185 2.685652 4.597742 2.150615 41 H 4.925265 7.181244 6.338301 9.865987 6.985619 42 H 7.639987 10.041020 9.639101 13.994549 10.647899 43 H 6.488035 8.719362 8.630778 13.625221 9.850585 44 H 3.343490 5.070222 4.941648 9.816820 6.063075 45 H 2.571174 3.922983 3.505244 8.052824 4.428915 46 H 2.756832 4.791375 4.174452 8.554511 5.069076 47 H 2.695189 4.494798 4.396064 9.427250 5.581502 48 H 3.437663 5.711773 5.399370 10.229825 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038536 9.087094 9.049373 7.956425 6.741363 27 C 8.739937 9.658220 9.424163 8.217713 7.125159 28 C 10.121834 11.044139 10.792500 9.567752 8.495620 29 C 10.855143 11.876512 11.753650 10.587249 9.435004 30 C 10.305340 11.424049 11.462452 10.392204 9.154384 31 C 8.942283 10.082104 10.176092 9.154746 7.887671 32 H 8.048611 8.503684 8.213342 7.426254 6.909836 33 H 9.089010 10.063258 10.127715 9.233027 8.166751 34 H 5.156332 6.042663 5.873920 4.757765 3.575234 35 H 6.798046 8.069635 8.394677 7.545855 6.169774 36 H 2.924924 4.245392 5.261082 5.279698 4.283398 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328002 9.131630 8.763884 7.502347 6.511030 42 H 11.934470 12.946258 12.797311 11.611557 10.479514 43 H 11.012979 12.183737 12.307880 11.286802 10.016977 44 H 7.009429 8.170172 8.489758 7.732972 6.498193 45 H 5.364039 6.455480 6.741295 6.028936 4.846400 46 H 6.425899 7.411586 7.280926 6.125767 4.894334 47 H 6.780946 7.934578 8.076237 7.110923 5.798656 48 H 7.825973 8.926855 8.916377 7.805776 6.523902 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535153 5.465441 6.248016 7.018890 7.073662 33 H 3.043402 3.535437 3.903473 3.882119 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021416 4.065670 36 H 7.287438 8.326981 9.605652 10.008370 9.166587 37 H 8.326520 9.166681 10.530579 11.147754 10.474243 38 H 10.060928 10.677054 12.063181 12.864132 12.365052 39 H 8.193314 8.272429 9.574418 10.688376 10.633580 40 H 5.932052 6.200062 7.551025 8.542392 8.354863 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989534 4.916490 4.968062 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347716 3.694719 4.801079 5.517402 5.290667 47 H 4.007778 4.731275 5.657183 5.990696 5.435999 48 H 2.667944 3.178247 3.939112 4.281688 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378840 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961674 4.921669 0.000000 35 H 2.796334 7.125310 4.721913 3.516439 0.000000 36 H 7.805332 8.858833 8.519199 5.287651 5.201736 37 H 9.092684 8.513512 9.254314 5.685279 6.805139 38 H 11.009533 9.271932 10.903613 7.066635 8.938739 39 H 9.468712 7.461859 9.518672 5.038173 8.088738 40 H 7.144393 6.516369 7.579682 2.784593 5.628425 41 H 3.371822 5.125747 4.123386 3.185477 4.516187 42 H 3.388289 7.777626 4.644123 6.937029 6.028220 43 H 2.134511 7.867173 3.943997 6.556891 4.533768 44 H 2.798986 5.164917 2.695691 3.630443 2.580867 45 H 4.098878 4.603511 3.799221 2.525209 3.094384 46 H 4.288905 7.318326 6.175767 2.625877 3.062902 47 H 4.442383 8.544993 6.759649 3.896196 2.514974 48 H 3.112255 7.776644 5.646738 3.726844 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305021 0.000000 38 H 4.709313 2.464331 0.000000 39 H 6.294093 4.960020 4.302056 0.000000 40 H 4.753311 4.298055 4.959663 2.479336 0.000000 41 H 8.258018 8.867446 10.173455 7.452325 5.538399 42 H 11.070578 12.230843 13.938205 11.673713 9.567587 43 H 9.655057 11.096140 13.091495 11.582462 9.261797 44 H 5.956373 7.008681 8.972709 8.261482 6.070573 45 H 4.828841 5.473582 7.276882 6.600869 4.538035 46 H 5.804523 6.861502 8.438859 6.353920 4.009599 47 H 5.388505 6.969299 8.867973 7.527682 5.133043 48 H 6.710691 8.105678 9.918603 8.071373 5.681031 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965341 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480500 6.127459 4.755513 4.377111 47 H 4.896287 6.911279 6.020667 4.916136 4.848292 48 H 3.518206 5.184327 4.622904 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993184497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= 0.000011 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000019 -0.000002 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2257 855. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000188 -0.000003006 -0.000001245 2 9 -0.000001020 -0.000001305 -0.000000286 3 9 0.000001101 0.000002989 0.000000938 4 8 0.000000432 0.000000909 0.000000206 5 7 -0.000001832 0.000000676 0.000001068 6 7 -0.000002439 0.000001586 0.000000950 7 7 -0.000002673 0.000002340 0.000001652 8 7 0.000000501 -0.000000812 -0.000000440 9 7 0.000001274 0.000001243 0.000000127 10 6 -0.000002683 0.000002182 0.000001930 11 6 -0.000002925 0.000000982 0.000001425 12 6 -0.000001290 -0.000000051 0.000000367 13 6 -0.000000084 -0.000000049 -0.000000033 14 6 0.000000497 -0.000001130 -0.000000727 15 6 0.000001886 -0.000000847 -0.000000950 16 6 0.000000851 -0.000001716 -0.000000608 17 6 0.000000145 -0.000002791 -0.000001162 18 6 0.000000550 -0.000001494 -0.000001099 19 6 0.000001062 0.000000760 -0.000000041 20 6 0.000000603 -0.000000979 -0.000000619 21 6 0.000000154 -0.000001553 -0.000000611 22 6 0.000000337 -0.000001008 -0.000000507 23 6 0.000001029 0.000000140 -0.000000231 24 6 0.000001429 0.000000764 -0.000000001 25 6 0.000001218 0.000000198 -0.000000328 26 6 0.000000003 0.000000421 0.000000168 27 6 0.000000454 0.000001542 0.000000579 28 6 0.000000589 0.000001933 0.000000612 29 6 0.000000084 0.000001257 0.000000505 30 6 -0.000000452 0.000000142 0.000000230 31 6 -0.000000367 -0.000000282 -0.000000021 32 1 -0.000002827 0.000003024 0.000002091 33 1 -0.000002640 0.000000889 0.000001063 34 1 0.000000496 0.000000576 0.000000109 35 1 0.000000127 -0.000001765 -0.000000773 36 1 -0.000000038 -0.000003407 -0.000001436 37 1 -0.000000341 -0.000002431 -0.000000907 38 1 -0.000000027 -0.000001415 -0.000000586 39 1 0.000001872 0.000001640 0.000000123 40 1 0.000001579 0.000000610 -0.000000178 41 1 0.000000907 0.000002086 0.000000612 42 1 0.000000162 0.000001592 0.000000612 43 1 -0.000000787 -0.000000428 0.000000042 44 1 -0.000001888 -0.000000952 0.000000182 45 1 -0.000001527 -0.000000605 0.000000151 46 1 0.000002334 -0.000000189 -0.000000735 47 1 0.000002346 -0.000001663 -0.000001385 48 1 0.000002006 -0.000000599 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000103 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.55D-11 DEPred=-2.68D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.50697136D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53933 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18812 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06363 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13678 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12958 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A70 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12099 -0.00000 0.00000 -0.00002 -0.00002 3.12097 D3 0.00719 0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00001 -0.00001 -3.11246 D5 1.23395 0.00000 0.00000 -0.00001 -0.00001 1.23394 D6 -0.88609 -0.00000 0.00000 -0.00001 -0.00001 -0.88610 D7 -2.98415 0.00000 0.00000 -0.00001 -0.00001 -2.98417 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000500 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.031443D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963153 7.946444 6.664006 2 9 0 -2.012777 10.802661 2.890071 3 9 0 2.348962 9.531816 -0.058566 4 8 0 1.107064 8.410624 4.440549 5 7 0 1.134688 11.169453 5.058026 6 7 0 2.181923 10.899824 5.863001 7 7 0 2.704247 12.552562 4.414236 8 7 0 -0.482836 7.355941 6.490472 9 7 0 3.712438 4.226436 12.040537 10 6 0 3.095913 11.753368 5.441940 11 6 0 1.464796 12.150846 4.199217 12 6 0 -0.086648 10.392502 5.137520 13 6 0 -0.045105 9.172603 4.181972 14 6 0 -1.330118 8.307396 4.365564 15 6 0 -1.303086 7.078805 3.446434 16 6 0 -1.462967 7.860292 5.798199 17 6 0 -2.194804 7.255381 8.035214 18 6 0 -0.875944 7.013126 7.769415 19 6 0 2.938044 4.699579 11.321382 20 6 0 0.107559 6.424902 8.696863 21 6 0 -0.142944 6.372919 10.074323 22 6 0 0.779623 5.805038 10.938663 23 6 0 1.975829 5.286832 10.428244 24 6 0 2.242491 5.340972 9.055927 25 6 0 1.310314 5.907938 8.199594 26 6 0 0.060296 9.664762 2.743496 27 6 0 1.174472 9.354220 1.964872 28 6 0 1.264589 9.844084 0.671030 29 6 0 0.284930 10.642500 0.103247 30 6 0 -0.831514 10.958390 0.871059 31 6 0 -0.921439 10.467681 2.162817 32 1 0 4.075783 11.805641 5.894791 33 1 0 0.778549 12.534876 3.456745 34 1 0 0.975835 7.977027 5.303244 35 1 0 -2.195580 8.927454 4.118271 36 1 0 -2.751365 7.050597 8.937665 37 1 0 -1.057045 6.793692 10.479161 38 1 0 0.584471 5.767914 12.004323 39 1 0 3.171584 4.938193 8.668741 40 1 0 1.506008 5.947421 7.134333 41 1 0 1.965194 8.737769 2.372427 42 1 0 0.398068 11.004582 -0.911453 43 1 0 -1.631125 11.579078 0.484342 44 1 0 -0.934573 11.038114 4.903030 45 1 0 -0.171751 10.052251 6.171083 46 1 0 -0.414887 6.478799 3.655034 47 1 0 -2.190713 6.464245 3.610633 48 1 0 -1.282654 7.385460 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827399 0.000000 3 F 8.713492 5.416112 0.000000 4 O 4.661103 4.226018 4.800148 0.000000 5 N 5.455205 3.839414 5.507797 2.827221 0.000000 6 N 5.986307 5.142301 6.079828 3.061831 1.348105 7 N 7.641807 5.256952 5.408982 4.439295 2.188829 8 N 2.555538 5.213778 7.459451 2.800414 4.383054 9 N 9.343931 12.639455 13.281355 9.058433 10.178690 10 C 7.259365 5.789178 5.979029 4.016496 2.082005 11 C 6.584749 3.952844 5.076394 3.765033 1.345234 12 C 4.072793 2.988181 5.802782 2.416310 1.449702 13 C 4.022307 2.863185 4.882904 1.405335 2.479273 14 C 2.842521 2.978162 5.882835 2.440519 3.840071 15 C 3.723088 3.831489 5.624922 2.927598 5.027264 16 C 1.734243 4.173372 7.185158 2.958232 4.271559 17 C 1.717014 6.252106 9.557052 5.015828 5.938782 18 C 2.539577 6.281797 8.832956 4.119061 5.354375 19 C 8.188858 11.525851 12.377429 8.029333 9.183735 20 C 3.984579 7.574922 9.556900 4.801907 6.066869 21 C 4.696788 8.644788 10.902461 6.119980 7.057075 22 C 6.071793 9.876921 11.717113 7.008693 7.967742 23 C 6.755484 10.156643 11.319554 6.809208 8.009494 24 C 6.293527 9.271199 10.032372 5.658062 7.154134 25 C 4.977555 7.949358 9.077912 4.520527 6.130566 26 C 5.240635 2.369373 3.620390 2.355541 2.962341 27 C 6.417448 3.621123 2.346331 2.650263 3.586678 28 C 7.575658 4.072363 1.343758 4.035951 4.584671 29 C 7.801431 3.615453 2.349474 4.946652 5.054661 30 C 6.868329 2.344364 3.607595 4.794836 4.630463 31 C 5.548507 1.353561 4.062746 3.678909 3.619721 32 H 8.064225 6.863299 6.602625 4.738593 3.123292 33 H 6.733540 3.333645 4.882825 4.252675 2.134318 34 H 4.167521 4.768586 5.749074 0.974407 3.205768 35 H 2.834134 2.249065 6.201942 3.358338 4.123153 36 H 2.452942 7.155201 10.634941 6.079572 6.864255 37 H 4.417860 8.635945 11.407975 6.615335 7.303402 38 H 6.771307 10.731447 12.759062 8.029177 8.816485 39 H 7.120641 9.729471 9.896665 5.847874 7.484305 40 H 4.918404 7.346357 8.080610 3.671920 5.631923 41 H 6.582738 4.511761 2.586023 2.262861 3.716890 42 H 8.833889 4.506055 2.588908 5.989593 6.017015 43 H 7.290993 2.556563 4.508561 5.760934 5.360606 44 H 4.095680 2.295641 6.137424 3.359446 2.079211 45 H 3.531192 3.836343 6.740428 2.706483 2.047882 46 H 4.207321 4.672708 5.545322 2.581727 5.135348 47 H 3.480899 4.401446 6.594063 3.918224 5.940726 48 H 4.619017 3.528770 4.881752 3.306454 5.218858 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478143 6.439964 0.000000 9 N 9.221633 11.335841 7.628718 0.000000 10 C 1.319548 1.359518 5.765780 10.028772 0.000000 11 C 2.201705 1.320549 5.659879 11.372531 2.088753 12 C 2.435183 3.602513 3.347857 10.005252 3.474668 13 C 3.281586 4.363143 2.970023 10.017022 4.256038 14 C 4.614914 5.856612 2.477577 10.049219 5.711659 15 C 5.708351 6.852546 3.164772 10.351332 6.721962 16 C 4.746386 6.426386 1.301641 8.885747 6.005526 17 C 6.095590 8.072938 2.308068 7.753233 7.412735 18 C 5.300131 7.400024 1.381214 6.860128 6.607774 19 C 8.295099 10.461007 6.488171 1.157901 9.184154 20 C 5.688470 7.914033 2.466488 5.385959 6.922234 21 C 6.605535 8.850484 3.731735 4.830875 7.803741 22 C 7.327048 9.581306 4.877039 3.508207 8.423882 23 C 7.238066 9.459901 5.082548 2.596100 8.242203 24 C 6.410871 8.588687 4.250772 3.508679 7.409996 25 C 5.580170 7.773225 2.869355 4.832234 6.705376 26 C 3.969634 4.256905 4.434577 11.373147 4.567148 27 C 4.312686 4.309175 5.217360 11.586822 4.640889 28 C 5.377049 4.839428 6.565840 12.915712 5.455336 29 C 6.069561 5.299628 7.224097 13.979004 6.134924 30 C 5.831271 5.253294 6.684086 13.810283 6.078620 31 C 4.848605 4.749865 5.348261 12.569618 5.342729 32 H 2.099577 2.151987 6.398100 9.764556 1.080719 33 H 3.230003 2.150677 6.133185 12.301193 3.149909 34 H 3.211031 4.971244 1.980652 8.182117 4.332980 35 H 5.108509 6.102239 3.321217 10.943790 6.143108 36 H 6.971904 8.971998 3.350853 7.706130 8.278092 37 H 6.975684 9.170345 4.068842 5.637079 8.198721 38 H 8.161138 10.398765 5.836396 3.487355 9.230269 39 H 6.662781 8.734864 4.893378 3.488284 7.540861 40 H 5.157464 7.243107 2.520712 5.648093 6.253080 41 H 4.111637 4.389514 4.986040 10.810981 4.449075 42 H 7.006164 6.006468 8.299221 14.989407 6.942956 43 H 6.628024 5.931879 7.431490 14.702402 6.852229 44 H 3.263927 3.971585 4.035150 10.905854 4.128780 45 H 2.520531 4.196360 2.732923 9.136603 3.755406 46 H 5.582473 6.869933 2.968788 9.613771 6.583298 47 H 6.623252 7.853281 3.464886 10.531773 7.699150 48 H 6.029796 6.830700 4.169740 11.309455 6.893070 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826960 3.914088 2.550985 1.534590 0.000000 16 C 5.434832 2.956829 2.518865 1.506651 2.483361 17 C 7.216172 4.762613 4.810865 3.914174 4.677953 18 C 6.679936 4.355462 4.268885 3.669825 4.344529 19 C 10.412352 8.932988 8.937465 8.922833 9.255414 20 C 7.406575 5.333713 5.287476 4.936685 5.475812 21 C 8.395602 6.366493 6.524384 6.143412 6.765583 22 C 9.282181 7.446376 7.594310 7.342917 7.879952 23 C 9.283137 7.636324 7.628847 7.537187 7.918846 24 C 8.400406 6.804172 6.608322 6.600205 6.859853 25 C 7.416252 5.607060 5.351307 5.237277 5.549173 26 C 3.205052 2.506501 1.523989 2.531164 3.006677 27 C 3.591337 3.568494 2.536905 3.623828 3.675709 28 C 4.220111 4.698525 3.806954 4.769014 4.684292 29 C 4.521522 5.054154 4.348048 5.121370 5.137959 30 C 4.215640 4.367807 3.843126 4.414514 4.680397 31 C 3.560068 3.090531 2.553855 3.112224 3.643873 32 H 3.132314 4.460522 5.181541 6.618159 7.567673 33 H 1.081516 2.857155 3.536841 4.810823 5.839694 34 H 4.344965 2.644022 1.931054 2.511137 3.073765 35 H 4.878028 2.762757 2.165340 1.093001 2.159958 36 H 8.138885 5.719279 5.868847 4.950111 5.679078 37 H 8.631134 6.513542 6.807189 6.304121 7.042802 38 H 10.121090 8.306034 8.554381 8.274373 8.861081 39 H 8.655180 7.268775 6.957615 7.080550 7.202595 40 H 6.862877 5.126652 4.639416 4.612936 4.771964 41 H 3.903416 3.820201 2.739496 3.875164 3.819334 42 H 5.345163 6.099152 5.430979 6.173195 6.107114 43 H 4.869491 5.044347 4.688182 5.085114 5.397598 44 H 2.736877 1.091227 2.188884 2.811076 4.234809 45 H 3.312196 1.091452 2.178619 2.765182 4.188677 46 H 6.000121 4.197925 2.769653 2.164778 1.091979 47 H 6.785765 4.710592 3.502180 2.169735 1.092029 48 H 5.787989 4.239840 2.811942 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024373 2.501949 3.721251 1.401017 22 C 5.973077 4.402354 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264044 1.438200 2.789859 24 C 5.539872 4.939271 3.765082 2.455090 2.421108 25 C 4.155656 3.758787 2.487211 3.722256 1.400410 26 C 3.861043 6.236415 5.759130 10.320591 6.778016 27 C 4.886953 7.253013 6.586171 10.598120 7.418822 28 C 6.137007 8.538149 7.936200 11.945559 8.800200 29 C 6.574824 8.974284 8.560965 12.969343 9.574437 30 C 5.854370 8.178995 7.946974 12.751138 9.092721 31 C 4.506410 6.813617 6.585588 11.491123 7.752204 32 H 6.800946 8.037820 7.141570 9.013238 7.249191 33 H 5.688457 7.594490 7.199041 11.309633 8.077181 34 H 2.491258 4.247045 3.231129 7.128107 3.831403 35 H 2.120782 4.258905 4.328619 9.803766 5.703571 36 H 3.488814 1.079868 2.209845 6.601421 2.936482 37 H 4.818071 2.735055 2.724641 4.588614 2.160762 38 H 6.861925 5.068604 4.649495 2.673398 3.405637 39 H 6.185284 5.879527 4.636444 2.673571 3.405780 40 H 3.776128 4.027203 2.685657 4.597740 2.150616 41 H 4.925258 7.181241 6.338291 9.865962 6.985603 42 H 7.639990 10.041033 9.639103 13.994527 10.647892 43 H 6.488045 8.719390 8.630789 13.625206 9.850587 44 H 3.343513 5.070289 4.941673 9.816793 6.063080 45 H 2.571180 3.923036 3.505258 8.052794 4.428910 46 H 2.756837 4.791363 4.174471 8.554569 5.069112 47 H 2.695182 4.494756 4.396061 9.427292 5.581517 48 H 3.437663 5.711753 5.399379 10.229871 6.521326 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038566 9.087115 9.049358 7.956375 6.741311 27 C 8.739961 9.658236 9.424144 8.217657 7.125102 28 C 10.121859 11.044155 10.792481 9.567696 8.495564 29 C 10.855171 11.876532 11.753633 10.587196 9.434953 30 C 10.305374 11.424073 11.462440 10.392158 9.154339 31 C 8.942318 10.082129 10.176082 9.154701 7.887627 32 H 8.048640 8.503679 8.213214 7.426014 6.909620 33 H 9.089070 10.063290 10.127656 9.232887 8.166621 34 H 5.156357 6.042680 5.873905 4.757713 3.575172 35 H 6.798052 8.069638 8.394673 7.545844 6.169763 36 H 2.924910 4.245383 5.261088 5.279715 4.283416 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156697 3.409450 3.875876 39 H 3.875589 3.409611 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392191 2.145393 1.083807 41 H 8.328022 9.131642 8.763861 7.502285 6.510967 42 H 11.934498 12.946277 12.797294 11.611504 10.479464 43 H 11.013015 12.183763 12.307870 11.286759 10.016936 44 H 7.009492 8.170215 8.489739 7.732898 6.498120 45 H 5.364102 6.455521 6.741271 6.028850 4.846309 46 H 6.425918 7.411617 7.280981 6.125843 4.894408 47 H 6.780927 7.934574 8.076273 7.110996 5.798727 48 H 7.825984 8.926876 8.916418 7.805833 6.523954 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535175 5.465468 6.248056 7.018935 7.073704 33 H 3.043381 3.535395 3.903435 3.882100 3.429779 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742737 4.022004 4.969553 5.021428 4.065681 36 H 7.287457 8.326988 9.605661 10.008387 9.166614 37 H 8.326584 9.166738 10.530636 11.147816 10.474311 38 H 10.060968 10.677090 12.063218 12.864172 12.365096 39 H 8.193235 8.272340 9.574329 10.688292 10.633504 40 H 5.931960 6.199961 7.550930 8.542305 8.354784 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916487 4.968060 4.034076 45 H 3.457216 4.471216 5.688320 6.113558 5.417253 46 H 3.347694 3.694692 4.801048 5.517367 5.290635 47 H 4.007777 4.731274 5.657181 5.990692 5.435994 48 H 2.667942 3.178257 3.939114 4.281675 3.911741 31 32 33 34 35 31 C 0.000000 32 H 6.378871 0.000000 33 H 2.972795 4.165045 0.000000 34 H 4.434556 4.961642 4.921632 0.000000 35 H 2.796343 7.125306 4.721923 3.516440 0.000000 36 H 7.805361 8.858865 8.519278 5.287657 5.201735 37 H 9.092753 8.513637 9.254454 5.685332 6.805154 38 H 11.009578 9.271990 10.903693 7.066668 8.938746 39 H 9.468639 7.461517 9.518461 5.038094 8.088722 40 H 7.144314 6.516054 7.579473 2.784470 5.628409 41 H 3.371822 5.125766 4.123335 3.185474 4.516193 42 H 3.388288 7.777676 4.644106 6.937028 6.028234 43 H 2.134511 7.867217 3.944017 6.556892 4.533780 44 H 2.798988 5.164916 2.695705 3.630439 2.580866 45 H 4.098879 4.603506 3.799227 2.525203 3.094364 46 H 4.288879 7.318325 6.175733 2.625908 3.062902 47 H 4.442379 8.544991 6.759643 3.896212 2.514979 48 H 3.112233 7.776667 5.646718 3.726879 2.483868 36 37 38 39 40 36 H 0.000000 37 H 2.304979 0.000000 38 H 4.709295 2.464328 0.000000 39 H 6.294115 4.960019 4.302057 0.000000 40 H 4.753339 4.298057 4.959663 2.479333 0.000000 41 H 8.258016 8.867496 10.173487 7.452229 5.538288 42 H 11.070594 12.230905 13.938246 11.673628 9.567501 43 H 9.655090 11.096211 13.091541 11.582390 9.261725 44 H 5.956451 7.008805 8.972784 8.261364 6.070445 45 H 4.828904 5.473709 7.276956 6.600740 4.537880 46 H 5.804505 6.861503 8.438880 6.354014 4.009704 47 H 5.388451 6.969247 8.867950 7.527783 5.133158 48 H 6.710663 8.105674 9.918616 8.071444 5.681103 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965339 4.505845 0.000000 45 H 4.552382 7.168957 6.066300 1.778140 0.000000 46 H 3.523182 6.480464 6.127427 4.755515 4.377119 47 H 4.896287 6.911275 6.020661 4.916143 4.848288 48 H 3.518228 5.184314 4.622874 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359446 0.0722542 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995571926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000014 -0.000030 0.000036 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3110 1503. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 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 0.000000454 -0.000003007 -0.000001489 2 9 -0.000000777 -0.000001418 -0.000000147 3 9 0.000001386 0.000002955 0.000000709 4 8 0.000000582 0.000000459 0.000000386 5 7 -0.000002000 0.000001448 0.000000890 6 7 -0.000001866 0.000001231 0.000001422 7 7 -0.000003159 0.000002594 0.000002359 8 7 0.000000399 -0.000000933 -0.000000447 9 7 0.000001060 0.000001310 -0.000000006 10 6 -0.000002754 0.000002027 0.000001324 11 6 -0.000002516 0.000000720 0.000000980 12 6 -0.000001743 -0.000001140 0.000000194 13 6 -0.000000423 0.000000835 -0.000000157 14 6 0.000000864 -0.000001232 -0.000000562 15 6 0.000002158 -0.000000637 -0.000000660 16 6 0.000000157 -0.000001582 -0.000000975 17 6 -0.000000031 -0.000002743 -0.000001155 18 6 0.000000473 -0.000001627 -0.000000708 19 6 0.000001473 0.000000617 0.000000196 20 6 0.000000778 -0.000001040 -0.000000331 21 6 0.000000174 -0.000001472 -0.000000997 22 6 0.000000877 -0.000001171 -0.000000684 23 6 0.000000575 0.000000322 -0.000000173 24 6 0.000001311 0.000000665 0.000000206 25 6 0.000001037 0.000000181 -0.000000249 26 6 -0.000000239 0.000000392 0.000000214 27 6 0.000000877 0.000001492 0.000000216 28 6 -0.000000025 0.000002000 0.000001257 29 6 0.000000335 0.000001264 0.000000168 30 6 -0.000000256 0.000000077 0.000000173 31 6 -0.000000684 -0.000000214 0.000000390 32 1 -0.000002921 0.000003073 0.000002068 33 1 -0.000002570 0.000000880 0.000001080 34 1 0.000000486 0.000000609 0.000000004 35 1 0.000000042 -0.000001659 -0.000000907 36 1 0.000000174 -0.000003423 -0.000001430 37 1 -0.000000344 -0.000002270 -0.000000952 38 1 0.000000069 -0.000001372 -0.000000603 39 1 0.000001803 0.000001581 0.000000178 40 1 0.000001461 0.000000606 -0.000000274 41 1 0.000000870 0.000002167 0.000000560 42 1 0.000000118 0.000001575 0.000000688 43 1 -0.000000818 -0.000000443 0.000000055 44 1 -0.000001984 -0.000000739 -0.000000100 45 1 -0.000001432 -0.000000465 0.000000316 46 1 0.000002271 -0.000000182 -0.000000809 47 1 0.000002234 -0.000001701 -0.000001378 48 1 0.000002046 -0.000000612 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003423 RMS 0.000001304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000134 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 4.23D-11 DEPred=-1.03D-10 R=-4.10D-01 Trust test=-4.10D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.10138054D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59787 0.40213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53933 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 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Maximum Force 0.000001 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=-4.307505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.946456 6.664005 2 9 0 -2.012777 10.802653 2.890076 3 9 0 2.348967 9.531838 -0.058566 4 8 0 1.107071 8.410623 4.440547 5 7 0 1.134680 11.169458 5.058023 6 7 0 2.181924 10.899830 5.862987 7 7 0 2.704218 12.552592 4.414237 8 7 0 -0.482833 7.355930 6.490469 9 7 0 3.712423 4.226416 12.040542 10 6 0 3.095900 11.753389 5.441928 11 6 0 1.464770 12.150863 4.199221 12 6 0 -0.086650 10.392496 5.137519 13 6 0 -0.045100 9.172599 4.181970 14 6 0 -1.330108 8.307386 4.365559 15 6 0 -1.303065 7.078792 3.446434 16 6 0 -1.462961 7.860286 5.798195 17 6 0 -2.194798 7.255393 8.035215 18 6 0 -0.875940 7.013125 7.769415 19 6 0 2.938033 4.699562 11.321386 20 6 0 0.107559 6.424898 8.696864 21 6 0 -0.142925 6.372960 10.074328 22 6 0 0.779638 5.805074 10.938670 23 6 0 1.975821 5.286819 10.428247 24 6 0 2.242464 5.340915 9.055925 25 6 0 1.310291 5.907885 8.199591 26 6 0 0.060300 9.664762 2.743496 27 6 0 1.174478 9.354228 1.964871 28 6 0 1.264592 9.844097 0.671032 29 6 0 0.284930 10.642511 0.103250 30 6 0 -0.831515 10.958393 0.871064 31 6 0 -0.921438 10.467679 2.162821 32 1 0 4.075774 11.805670 5.894772 33 1 0 0.778515 12.534893 3.456759 34 1 0 0.975843 7.977023 5.303240 35 1 0 -2.195574 8.927438 4.118261 36 1 0 -2.751357 7.050617 8.937669 37 1 0 -1.057006 6.793773 10.479169 38 1 0 0.584502 5.767985 12.004334 39 1 0 3.171539 4.938097 8.668736 40 1 0 1.505969 5.947335 7.134325 41 1 0 1.965203 8.737780 2.372424 42 1 0 0.398066 11.004597 -0.911448 43 1 0 -1.631129 11.579078 0.484349 44 1 0 -0.934580 11.038102 4.903031 45 1 0 -0.171748 10.052245 6.171083 46 1 0 -0.414868 6.478788 3.655045 47 1 0 -2.190694 6.464232 3.610624 48 1 0 -1.282621 7.385445 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827380 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661100 4.226017 4.800151 0.000000 5 N 5.455187 3.839403 5.507792 2.827227 0.000000 6 N 5.986298 5.142291 6.079811 3.061829 1.348105 7 N 7.641788 5.256937 5.408986 4.439311 2.188829 8 N 2.555538 5.213775 7.459458 2.800420 4.383064 9 N 9.343930 12.639455 13.281375 9.058442 10.178712 10 C 7.259353 5.789164 5.979016 4.016502 2.082005 11 C 6.584725 3.952830 5.076401 3.765047 1.345234 12 C 4.072773 2.988175 5.802781 2.416311 1.449703 13 C 4.022300 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723098 3.831497 5.624926 2.927591 5.027262 16 C 1.734243 4.173366 7.185161 2.958233 4.271559 17 C 1.717015 6.252091 9.557055 5.015829 5.938771 18 C 2.539577 6.281788 8.832962 4.119065 5.354376 19 C 8.188858 11.525850 12.377447 8.029342 9.183755 20 C 3.984578 7.574916 9.556911 4.801913 6.066877 21 C 4.696789 8.644768 10.902458 6.119972 7.057053 22 C 6.071795 9.876904 11.717114 7.008688 7.967728 23 C 6.755483 10.156641 11.319570 6.809217 8.009512 24 C 6.293525 9.271210 10.032403 5.658086 7.154182 25 C 4.977553 7.949369 9.077942 4.520554 6.130615 26 C 5.240626 2.369373 3.620390 2.355542 2.962336 27 C 6.417444 3.621123 2.346331 2.650265 3.586674 28 C 7.575653 4.072362 1.343759 4.035952 4.584665 29 C 7.801422 3.615453 2.349474 4.946653 5.054653 30 C 6.868316 2.344365 3.607595 4.794836 4.630453 31 C 5.548494 1.353561 4.062747 3.678909 3.619711 32 H 8.064217 6.863285 6.602606 4.738598 3.123292 33 H 6.733512 3.333630 4.882844 4.252692 2.134318 34 H 4.167520 4.768584 5.749076 0.974407 3.205776 35 H 2.834132 2.249063 6.201938 3.358337 4.123153 36 H 2.452943 7.155184 10.634943 6.079572 6.864240 37 H 4.417862 8.635910 11.407958 6.615315 7.303351 38 H 6.771310 10.731422 12.759054 8.029165 8.816453 39 H 7.120638 9.729493 9.896710 5.847909 7.484377 40 H 4.918399 7.346382 8.080655 3.671968 5.632003 41 H 6.582739 4.511761 2.586023 2.262864 3.716890 42 H 8.833880 4.506055 2.588908 5.989594 6.017006 43 H 7.290978 2.556563 4.508561 5.760934 5.360595 44 H 4.095653 2.295633 6.137423 3.359446 2.079209 45 H 3.531176 3.836340 6.740427 2.706484 2.047882 46 H 4.207326 4.672719 5.545341 2.581725 5.135352 47 H 3.480919 4.401447 6.594064 3.918222 5.940726 48 H 4.619029 3.528785 4.881746 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478157 6.439979 0.000000 9 N 9.221664 11.335882 7.628718 0.000000 10 C 1.319547 1.359518 5.765797 10.028815 0.000000 11 C 2.201706 1.320549 5.659890 11.372560 2.088753 12 C 2.435184 3.602513 3.347860 10.005260 3.474669 13 C 3.281582 4.363147 2.970027 10.017029 4.256037 14 C 4.614914 5.856615 2.477577 10.049219 5.711660 15 C 5.708346 6.852551 3.164765 10.351322 6.721960 16 C 4.746390 6.426388 1.301641 8.885747 6.005530 17 C 6.095588 8.072928 2.308068 7.753232 7.412732 18 C 5.300139 7.400030 1.381214 6.860128 6.607784 19 C 8.295128 10.461045 6.488172 1.157900 9.184194 20 C 5.688486 7.914049 2.466488 5.385959 6.922255 21 C 6.605518 8.850464 3.731731 4.830875 7.803726 22 C 7.327039 9.581296 4.877036 3.508206 8.423876 23 C 7.238092 9.459934 5.082548 2.596101 8.242238 24 C 6.410933 8.588759 4.250775 3.508679 7.410071 25 C 5.580231 7.773292 2.869359 4.832234 6.705447 26 C 3.969623 4.256905 4.434580 11.373156 4.567140 27 C 4.312672 4.309180 5.217366 11.586836 4.640880 28 C 5.377032 4.839427 6.565845 12.915727 5.455322 29 C 6.069544 5.299620 7.224101 13.979017 6.134907 30 C 5.831255 5.253280 6.684088 13.810291 6.078602 31 C 4.848592 4.749855 5.348261 12.569623 5.342715 32 H 2.099577 2.151986 6.398119 9.764610 1.080719 33 H 3.230004 2.150677 6.133193 12.301218 3.149908 34 H 3.211035 4.971261 1.980658 8.182125 4.332991 35 H 5.108511 6.102238 3.321218 10.943792 6.143109 36 H 6.971899 8.971982 3.350852 7.706127 8.278085 37 H 6.975637 9.170289 4.068836 5.637080 8.198672 38 H 8.161111 10.398733 5.836393 3.487354 9.230241 39 H 6.662869 8.734969 4.893382 3.488284 7.540969 40 H 5.157560 7.243211 2.520719 5.648094 6.253187 41 H 4.111625 4.389526 4.986049 10.810998 4.449071 42 H 7.006147 6.006459 8.299224 14.989421 6.942938 43 H 6.628009 5.931862 7.431490 14.702408 6.852210 44 H 3.263929 3.971580 4.035149 10.905860 4.128779 45 H 2.520535 4.196359 2.732928 9.136608 3.755407 46 H 5.582469 6.869947 2.968775 9.613754 6.583302 47 H 6.623251 7.853285 3.464884 10.531768 7.699151 48 H 6.029783 6.830699 4.169732 11.309440 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956824 2.518865 1.506650 2.483361 17 C 7.216156 4.762598 4.810860 3.914174 4.677958 18 C 6.679937 4.355456 4.268885 3.669825 4.344527 19 C 10.412378 8.932995 8.937472 8.922833 9.255405 20 C 7.406584 5.333712 5.287479 4.936685 5.475807 21 C 8.395578 6.366468 6.524372 6.143408 6.765583 22 C 9.282166 7.446358 7.594301 7.342914 7.879950 23 C 9.283159 7.636329 7.628852 7.537187 7.918837 24 C 8.400462 6.804200 6.608342 6.600208 6.859838 25 C 7.416306 5.607090 5.351329 5.237281 5.549158 26 C 3.205054 2.506499 1.523988 2.531164 3.006680 27 C 3.591345 3.568493 2.536906 3.623828 3.675712 28 C 4.220114 4.698522 3.806954 4.769013 4.684297 29 C 4.521518 5.054151 4.348047 5.121370 5.137966 30 C 4.215630 4.367803 3.843125 4.414513 4.680405 31 C 3.560060 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181540 6.618160 7.567671 33 H 1.081516 2.857155 3.536848 4.810824 5.839702 34 H 4.344979 2.644024 1.931055 2.511135 3.073755 35 H 4.878026 2.762759 2.165340 1.093001 2.159957 36 H 8.138865 5.719262 5.868842 4.950112 5.679085 37 H 8.631078 6.513495 6.807164 6.304112 7.042808 38 H 10.121056 8.306003 8.554365 8.274368 8.861082 39 H 8.655264 7.268820 6.957646 7.080555 7.202575 40 H 6.862965 5.126707 4.639455 4.612943 4.771940 41 H 3.903429 3.820202 2.739498 3.875165 3.819334 42 H 5.345159 6.099150 5.430978 6.173195 6.107121 43 H 4.869477 5.044343 4.688180 5.085113 5.397606 44 H 2.736872 1.091228 2.188882 2.811073 4.234807 45 H 3.312194 1.091452 2.178620 2.765185 4.188677 46 H 6.000134 4.197924 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539874 4.939268 3.765081 2.455090 2.421107 25 C 4.155658 3.758783 2.487210 3.722257 1.400410 26 C 3.861042 6.236410 5.759130 10.320598 6.778019 27 C 4.886954 7.253014 6.586175 10.598132 7.418829 28 C 6.137008 8.538148 7.936204 11.945572 8.800207 29 C 6.574823 8.974279 8.560966 12.969355 9.574441 30 C 5.854367 8.178986 7.946971 12.751144 9.092722 31 C 4.506406 6.813608 6.585584 11.491128 7.752203 32 H 6.800953 8.037822 7.141585 9.013288 7.249218 33 H 5.688453 7.594470 7.199038 11.309655 8.077186 34 H 2.491260 4.247047 3.231133 7.128115 3.831409 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735063 2.724640 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185287 5.879522 4.636443 2.673570 3.405780 40 H 3.776131 4.027195 2.685655 4.597741 2.150615 41 H 4.925263 7.181246 6.338299 9.865978 6.985615 42 H 7.639989 10.041029 9.639104 13.994539 10.647897 43 H 6.488040 8.719379 8.630784 13.625211 9.850585 44 H 3.343505 5.070268 4.941663 9.816797 6.063075 45 H 2.571179 3.923022 3.505253 8.052798 4.428908 46 H 2.756833 4.791363 4.174463 8.554553 5.069100 47 H 2.695186 4.494770 4.396067 9.427287 5.581519 48 H 3.437663 5.711760 5.399377 10.229857 6.521320 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087107 9.049365 7.956396 6.741333 27 C 8.739955 9.658233 9.424155 8.217683 7.125128 28 C 10.121852 11.044152 10.792492 9.567723 8.495591 29 C 10.855161 11.876525 11.753642 10.587220 9.434976 30 C 10.305359 11.424062 11.462445 10.392177 9.154358 31 C 8.942302 10.082117 10.176085 9.154719 7.887644 32 H 8.048630 8.503679 8.213258 7.426100 6.909700 33 H 9.089043 10.063273 10.127674 9.232937 8.166669 34 H 5.156350 6.042676 5.873913 4.757734 3.575197 35 H 6.798049 8.069636 8.394675 7.545850 6.169768 36 H 2.924916 4.245387 5.261085 5.279707 4.283408 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328019 9.131643 8.763876 7.502316 6.510997 42 H 11.934488 12.946271 12.797304 11.611529 10.479487 43 H 11.012998 12.183750 12.307873 11.286776 10.016953 44 H 7.009464 8.170194 8.489741 7.732922 6.498144 45 H 5.364074 6.455500 6.741274 6.028877 4.846338 46 H 6.425912 7.411608 7.280965 6.125820 4.894384 47 H 6.780941 7.934584 8.076270 7.110979 5.798709 48 H 7.825982 8.926870 8.916406 7.805816 6.523937 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465456 6.248038 7.018914 7.073684 33 H 3.043391 3.535413 3.903451 3.882107 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065676 36 H 7.287451 8.326987 9.605659 10.008382 9.166604 37 H 8.326559 9.166718 10.530615 11.147792 10.474282 38 H 10.060953 10.677079 12.063206 12.864157 12.365077 39 H 8.193267 8.272379 9.574370 10.688329 10.633536 40 H 5.931998 6.200005 7.550972 8.542343 8.354817 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034072 45 H 3.457216 4.471216 5.688318 6.113556 5.417250 46 H 3.347707 3.694708 4.801066 5.517387 5.290653 47 H 4.007776 4.731274 5.657181 5.990692 5.435994 48 H 2.667941 3.178250 3.939112 4.281680 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378857 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961654 4.921647 0.000000 35 H 2.796339 7.125308 4.721919 3.516440 0.000000 36 H 7.805350 8.858864 8.519253 5.287658 5.201736 37 H 9.092723 8.513591 9.254396 5.685314 6.805146 38 H 11.009558 9.271966 10.903657 7.066658 8.938742 39 H 9.468668 7.461640 9.518539 5.038126 8.088730 40 H 7.144346 6.516170 7.579552 2.784518 5.628417 41 H 3.371822 5.125758 4.123358 3.185477 4.516191 42 H 3.388289 7.777653 4.644112 6.937029 6.028227 43 H 2.134511 7.867196 3.944006 6.556891 4.533774 44 H 2.798984 5.164916 2.695697 3.630439 2.580867 45 H 4.098877 4.603508 3.799224 2.525205 3.094373 46 H 4.288893 7.318328 6.175751 2.625897 3.062902 47 H 4.442379 8.544993 6.759645 3.896209 2.514975 48 H 3.112243 7.776654 5.646726 3.726863 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304997 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959663 2.479334 0.000000 41 H 8.258021 8.867481 10.173480 7.452273 5.538337 42 H 11.070589 12.230880 13.938231 11.673666 9.567539 43 H 9.655076 11.096179 13.091519 11.582419 9.261755 44 H 5.956427 7.008754 8.972750 8.261404 6.070491 45 H 4.828887 5.473657 7.276923 6.600783 4.537935 46 H 5.804506 6.861502 8.438874 6.353986 4.009669 47 H 5.388469 6.969272 8.867967 7.527757 5.133125 48 H 6.710672 8.105676 9.918613 8.071422 5.681079 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523195 6.480484 6.127444 4.755515 4.377117 47 H 4.896288 6.911275 6.020661 4.916139 4.848291 48 H 3.518215 5.184319 4.622888 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995033033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000014 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2026 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3024 2459. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000007 -0.000003075 -0.000001280 2 9 -0.000001065 -0.000001296 -0.000000192 3 9 0.000001047 0.000003008 0.000000981 4 8 0.000000453 0.000000845 0.000000357 5 7 -0.000002086 0.000000675 0.000000963 6 7 -0.000002199 0.000001574 0.000001291 7 7 -0.000002899 0.000002182 0.000001783 8 7 0.000000654 -0.000000936 -0.000000532 9 7 0.000001254 0.000001237 0.000000109 10 6 -0.000002625 0.000002272 0.000001675 11 6 -0.000002628 0.000001243 0.000001293 12 6 -0.000001343 -0.000000244 0.000000272 13 6 -0.000000063 -0.000000048 0.000000085 14 6 0.000000596 -0.000001068 -0.000000655 15 6 0.000001882 -0.000000886 -0.000000906 16 6 0.000000442 -0.000001569 -0.000000728 17 6 0.000000133 -0.000002696 -0.000001138 18 6 0.000000470 -0.000001556 -0.000000943 19 6 0.000001327 0.000000626 0.000000173 20 6 0.000000597 -0.000000978 -0.000000533 21 6 0.000000126 -0.000001512 -0.000000720 22 6 0.000000118 -0.000000882 -0.000000448 23 6 0.000000928 0.000000175 -0.000000206 24 6 0.000001406 0.000000788 -0.000000366 25 6 0.000001231 0.000000174 -0.000000331 26 6 -0.000000058 0.000000456 0.000000163 27 6 0.000000529 0.000001523 0.000000518 28 6 0.000000619 0.000001943 0.000000528 29 6 0.000000067 0.000001270 0.000000531 30 6 -0.000000409 0.000000132 0.000000184 31 6 -0.000000348 -0.000000303 -0.000000106 32 1 -0.000002882 0.000003001 0.000002100 33 1 -0.000002630 0.000000873 0.000001097 34 1 0.000000501 0.000000605 0.000000026 35 1 0.000000125 -0.000001791 -0.000000797 36 1 0.000000027 -0.000003418 -0.000001435 37 1 -0.000000309 -0.000002411 -0.000000910 38 1 -0.000000005 -0.000001422 -0.000000546 39 1 0.000001922 0.000001602 0.000000142 40 1 0.000001568 0.000000601 -0.000000173 41 1 0.000000895 0.000002101 0.000000629 42 1 0.000000173 0.000001583 0.000000627 43 1 -0.000000801 -0.000000435 0.000000066 44 1 -0.000001919 -0.000000923 0.000000163 45 1 -0.000001548 -0.000000604 0.000000180 46 1 0.000002335 -0.000000184 -0.000000757 47 1 0.000002365 -0.000001648 -0.000001379 48 1 0.000002021 -0.000000607 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000070 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.32D-11 DEPred=-4.31D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.00720417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114436D-03 Quartic linear search produced a step of -0.35478. 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 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 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2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08672 -0.00000 -0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 0.00000 -0.00000 2.09484 A66 2.10649 0.00000 -0.00000 0.00000 -0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 0.00000 -0.00000 2.09484 A71 2.10040 0.00000 -0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 0.00000 0.00000 -0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 -0.00000 0.00000 2.06244 A76 2.09743 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0.00000 -3.12767 D28 0.01257 -0.00000 -0.00000 -0.00000 -0.00000 0.01257 D29 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D30 0.94665 -0.00000 -0.00000 -0.00000 -0.00000 0.94665 D31 3.07381 0.00000 -0.00000 -0.00000 -0.00000 3.07381 D32 -1.09377 -0.00000 -0.00000 -0.00000 -0.00000 -1.09378 D33 3.06751 -0.00000 -0.00000 -0.00000 -0.00000 3.06751 D34 -1.08851 -0.00000 -0.00000 -0.00000 -0.00000 -1.08851 D35 1.02709 -0.00000 -0.00000 -0.00000 -0.00000 1.02709 D36 -1.11051 0.00000 -0.00000 -0.00000 -0.00000 -1.11051 D37 1.01665 0.00000 -0.00000 -0.00000 -0.00000 1.01665 D38 3.13225 -0.00000 -0.00000 -0.00000 -0.00000 3.13225 D39 -1.00917 0.00000 -0.00000 0.00000 -0.00000 -1.00917 D40 1.11390 -0.00000 -0.00000 0.00000 -0.00000 1.11390 D41 -3.10454 0.00000 -0.00000 0.00000 -0.00000 -3.10454 D42 -3.12507 -0.00000 -0.00000 0.00000 -0.00000 -3.12507 D43 -1.00199 -0.00000 -0.00000 0.00000 -0.00000 -1.00199 D44 1.06275 0.00000 -0.00000 0.00000 -0.00000 1.06275 D45 1.05377 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00416 D101 -3.11077 -0.00000 -0.00000 0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 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 0.000014 0.000004 NO Predicted change in Energy=-2.075903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.946450 6.664005 2 9 0 -2.012776 10.802658 2.890077 3 9 0 2.348961 9.531830 -0.058569 4 8 0 1.107069 8.410623 4.440547 5 7 0 1.134685 11.169456 5.058022 6 7 0 2.181926 10.899827 5.862991 7 7 0 2.704232 12.552579 4.414233 8 7 0 -0.482834 7.355936 6.490471 9 7 0 3.712428 4.226424 12.040542 10 6 0 3.095908 11.753379 5.441930 11 6 0 1.464783 12.150855 4.199217 12 6 0 -0.086648 10.392498 5.137519 13 6 0 -0.045102 9.172601 4.181971 14 6 0 -1.330111 8.307390 4.365561 15 6 0 -1.303072 7.078797 3.446436 16 6 0 -1.462963 7.860289 5.798198 17 6 0 -2.194801 7.255387 8.035214 18 6 0 -0.875942 7.013126 7.769416 19 6 0 2.938036 4.699569 11.321386 20 6 0 0.107558 6.424899 8.696865 21 6 0 -0.142936 6.372938 10.074326 22 6 0 0.779628 5.805054 10.938668 23 6 0 1.975823 5.286824 10.428248 24 6 0 2.242476 5.340943 9.055928 25 6 0 1.310302 5.907912 8.199594 26 6 0 0.060298 9.664762 2.743496 27 6 0 1.174474 9.354225 1.964870 28 6 0 1.264588 9.844093 0.671029 29 6 0 0.284927 10.642508 0.103249 30 6 0 -0.831517 10.958393 0.871063 31 6 0 -0.921439 10.467681 2.162820 32 1 0 4.075780 11.805657 5.894776 33 1 0 0.778531 12.534885 3.456750 34 1 0 0.975841 7.977025 5.303241 35 1 0 -2.195576 8.927444 4.118264 36 1 0 -2.751361 7.050607 8.937667 37 1 0 -1.057027 6.793731 10.479165 38 1 0 0.584483 5.767947 12.004329 39 1 0 3.171561 4.938145 8.668741 40 1 0 1.505989 5.947379 7.134331 41 1 0 1.965199 8.737775 2.372422 42 1 0 0.398063 11.004593 -0.911450 43 1 0 -1.631130 11.579080 0.484348 44 1 0 -0.934575 11.038108 4.903029 45 1 0 -0.171748 10.052249 6.171083 46 1 0 -0.414877 6.478789 3.655047 47 1 0 -2.190702 6.464240 3.610626 48 1 0 -1.282626 7.385449 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827386 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661102 4.226017 4.800151 0.000000 5 N 5.455196 3.839406 5.507794 2.827225 0.000000 6 N 5.986303 5.142293 6.079818 3.061830 1.348105 7 N 7.641798 5.256942 5.408983 4.439304 2.188829 8 N 2.555538 5.213775 7.459457 2.800419 4.383060 9 N 9.343931 12.639455 13.281373 9.058441 10.178705 10 C 7.259360 5.789168 5.979021 4.016499 2.082005 11 C 6.584736 3.952834 5.076396 3.765041 1.345234 12 C 4.072782 2.988176 5.802781 2.416311 1.449702 13 C 4.022303 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723093 3.831496 5.624925 2.927592 5.027262 16 C 1.734243 4.173367 7.185160 2.958233 4.271559 17 C 1.717015 6.252096 9.557055 5.015830 5.938779 18 C 2.539577 6.281790 8.832962 4.119065 5.354377 19 C 8.188858 11.525850 12.377445 8.029341 9.183749 20 C 3.984579 7.574917 9.556910 4.801912 6.066876 21 C 4.696788 8.644776 10.902464 6.119979 7.057068 22 C 6.071794 9.876911 11.717119 7.008693 7.967739 23 C 6.755483 10.156641 11.319569 6.809216 8.009507 24 C 6.293526 9.271204 10.032394 5.658076 7.154161 25 C 4.977554 7.949362 9.077932 4.520543 6.130593 26 C 5.240629 2.369373 3.620390 2.355542 2.962338 27 C 6.417445 3.621123 2.346331 2.650265 3.586676 28 C 7.575654 4.072362 1.343759 4.035952 4.584667 29 C 7.801425 3.615453 2.349474 4.946654 5.054656 30 C 6.868320 2.344364 3.607595 4.794836 4.630456 31 C 5.548498 1.353561 4.062746 3.678909 3.619714 32 H 8.064222 6.863289 6.602614 4.738595 3.123292 33 H 6.733526 3.333635 4.882833 4.252685 2.134318 34 H 4.167521 4.768584 5.749076 0.974407 3.205773 35 H 2.834133 2.249063 6.201938 3.358337 4.123154 36 H 2.452943 7.155190 10.634943 6.079574 6.864249 37 H 4.417861 8.635925 11.407970 6.615328 7.303380 38 H 6.771309 10.731433 12.759064 8.029174 8.816473 39 H 7.120639 9.729482 9.896694 5.847893 7.484343 40 H 4.918401 7.346369 8.080637 3.671945 5.631964 41 H 6.582740 4.511761 2.586023 2.262864 3.716890 42 H 8.833882 4.506055 2.588908 5.989594 6.017009 43 H 7.290982 2.556563 4.508561 5.760934 5.360599 44 H 4.095666 2.295633 6.137422 3.359446 2.079210 45 H 3.531185 3.836339 6.740428 2.706485 2.047882 46 H 4.207319 4.672719 5.545341 2.581726 5.135352 47 H 3.480911 4.401445 6.594062 3.918223 5.940726 48 H 4.619025 3.528784 4.881744 3.306438 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478151 6.439973 0.000000 9 N 9.221654 11.335868 7.628719 0.000000 10 C 1.319547 1.359518 5.765790 10.028800 0.000000 11 C 2.201706 1.320549 5.659885 11.372550 2.088753 12 C 2.435184 3.602513 3.347858 10.005258 3.474669 13 C 3.281584 4.363145 2.970026 10.017028 4.256037 14 C 4.614914 5.856613 2.477577 10.049220 5.711659 15 C 5.708347 6.852547 3.164767 10.351325 6.721959 16 C 4.746388 6.426387 1.301641 8.885748 6.005528 17 C 6.095592 8.072935 2.308067 7.753233 7.412736 18 C 5.300138 7.400029 1.381214 6.860129 6.607782 19 C 8.295119 10.461032 6.488172 1.157900 9.184181 20 C 5.688482 7.914045 2.466488 5.385959 6.922249 21 C 6.605532 8.850479 3.731733 4.830875 7.803739 22 C 7.327049 9.581306 4.877038 3.508207 8.423886 23 C 7.238084 9.459923 5.082548 2.596101 8.242226 24 C 6.410905 8.588727 4.250774 3.508680 7.410038 25 C 5.580203 7.773262 2.869357 4.832234 6.705415 26 C 3.969627 4.256905 4.434579 11.373155 4.567142 27 C 4.312678 4.309177 5.217365 11.586834 4.640883 28 C 5.377039 4.839426 6.565844 12.915725 5.455327 29 C 6.069551 5.299622 7.224100 13.979015 6.134913 30 C 5.831261 5.253285 6.684087 13.810290 6.078608 31 C 4.848596 4.749858 5.348261 12.569622 5.342720 32 H 2.099577 2.151986 6.398111 9.764591 1.080719 33 H 3.230004 2.150677 6.133190 12.301210 3.149908 34 H 3.211033 4.971253 1.980656 8.182124 4.332985 35 H 5.108511 6.102239 3.321218 10.943792 6.143109 36 H 6.971905 8.971992 3.350852 7.706128 8.278092 37 H 6.975666 9.170322 4.068839 5.637080 8.198702 38 H 8.161131 10.398756 5.836395 3.487355 9.230262 39 H 6.662827 8.734920 4.893380 3.488284 7.540918 40 H 5.157513 7.243161 2.520715 5.648094 6.253135 41 H 4.111631 4.389520 4.986047 10.810996 4.449072 42 H 7.006154 6.006462 8.299224 14.989419 6.942945 43 H 6.628014 5.931868 7.431490 14.702407 6.852217 44 H 3.263928 3.971582 4.035150 10.905860 4.128779 45 H 2.520533 4.196359 2.732926 9.136608 3.755406 46 H 5.582470 6.869943 2.968776 9.613757 6.583301 47 H 6.623252 7.853282 3.464888 10.531773 7.699150 48 H 6.029783 6.830695 4.169734 11.309442 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826961 3.914086 2.550984 1.534590 0.000000 16 C 5.434831 2.956826 2.518865 1.506651 2.483360 17 C 7.216165 4.762606 4.810863 3.914174 4.677954 18 C 6.679938 4.355459 4.268886 3.669825 4.344526 19 C 10.412369 8.932994 8.937471 8.922834 9.255407 20 C 7.406582 5.333714 5.287480 4.936685 5.475807 21 C 8.395593 6.366483 6.524380 6.143410 6.765581 22 C 9.282178 7.446369 7.594308 7.342916 7.879949 23 C 9.283152 7.636328 7.628852 7.537187 7.918839 24 C 8.400437 6.804187 6.608334 6.600207 6.859843 25 C 7.416281 5.607076 5.351319 5.237279 5.549163 26 C 3.205052 2.506499 1.523988 2.531164 3.006679 27 C 3.591340 3.568493 2.536906 3.623828 3.675710 28 C 4.220110 4.698523 3.806954 4.769013 4.684295 29 C 4.521518 5.054151 4.348048 5.121370 5.137965 30 C 4.215633 4.367803 3.843125 4.414513 4.680404 31 C 3.560062 3.090527 2.553854 3.112224 3.643878 32 H 3.132314 4.460523 5.181540 6.618159 7.567670 33 H 1.081516 2.857156 3.536845 4.810823 5.839698 34 H 4.344972 2.644023 1.931055 2.511135 3.073757 35 H 4.878028 2.762759 2.165340 1.093001 2.159957 36 H 8.138877 5.719271 5.868845 4.950112 5.679080 37 H 8.631110 6.513520 6.807178 6.304117 7.042803 38 H 10.121078 8.306021 8.554376 8.274371 8.861079 39 H 8.655225 7.268798 6.957632 7.080552 7.202582 40 H 6.862922 5.126679 4.639436 4.612939 4.771949 41 H 3.903422 3.820202 2.739497 3.875164 3.819333 42 H 5.345159 6.099150 5.430978 6.173195 6.107119 43 H 4.869481 5.044343 4.688181 5.085113 5.397605 44 H 2.736874 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188677 46 H 6.000130 4.197925 2.769658 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787985 4.239836 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024375 2.501949 3.721252 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539873 4.939270 3.765082 2.455090 2.421108 25 C 4.155657 3.758785 2.487210 3.722257 1.400410 26 C 3.861042 6.236413 5.759131 10.320597 6.778019 27 C 4.886954 7.253015 6.586175 10.598131 7.418829 28 C 6.137007 8.538149 7.936204 11.945571 8.800207 29 C 6.574823 8.974281 8.560967 12.969353 9.574441 30 C 5.854368 8.178989 7.946973 12.751144 9.092722 31 C 4.506407 6.813611 6.585585 11.491127 7.752204 32 H 6.800950 8.037825 7.141581 9.013271 7.249209 33 H 5.688455 7.594481 7.199041 11.309648 8.077186 34 H 2.491259 4.247048 3.231133 7.128114 3.831409 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601420 2.936480 37 H 4.818069 2.735059 2.724641 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185285 5.879525 4.636443 2.673571 3.405780 40 H 3.776129 4.027198 2.685655 4.597741 2.150616 41 H 4.925262 7.181246 6.338299 9.865976 6.985614 42 H 7.639989 10.041031 9.639104 13.994538 10.647897 43 H 6.488041 8.719382 8.630785 13.625210 9.850586 44 H 3.343509 5.070279 4.941669 9.816797 6.063079 45 H 2.571180 3.923031 3.505257 8.052799 4.428911 46 H 2.756831 4.791357 4.174461 8.554555 5.069099 47 H 2.695186 4.494765 4.396067 9.427293 5.581521 48 H 3.437663 5.711756 5.399376 10.229859 6.521320 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038562 9.087113 9.049364 7.956388 6.741324 27 C 8.739961 9.658238 9.424154 8.217674 7.125119 28 C 10.121859 11.044158 10.792491 9.567714 8.495581 29 C 10.855168 11.876531 11.753641 10.587212 9.434967 30 C 10.305367 11.424069 11.462444 10.392169 9.154350 31 C 8.942310 10.082124 10.176085 9.154711 7.887636 32 H 8.048642 8.503687 8.213244 7.426063 6.909664 33 H 9.089059 10.063286 10.127669 9.232915 8.166647 34 H 5.156356 6.042681 5.873912 4.757726 3.575187 35 H 6.798051 8.069638 8.394675 7.545848 6.169766 36 H 2.924913 4.245385 5.261086 5.279711 4.283411 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328025 9.131648 8.763875 7.502306 6.510987 42 H 11.934496 12.946277 12.797303 11.611521 10.479479 43 H 11.013006 12.183757 12.307873 11.286769 10.016945 44 H 7.009480 8.170207 8.489742 7.732911 6.498133 45 H 5.364090 6.455513 6.741275 6.028864 4.846324 46 H 6.425908 7.411605 7.280966 6.125825 4.894390 47 H 6.780937 7.934582 8.076274 7.110990 5.798721 48 H 7.825980 8.926869 8.916407 7.805819 6.523940 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535169 5.465460 6.248045 7.018922 7.073691 33 H 3.043385 3.535403 3.903441 3.882101 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742734 4.022000 4.969548 5.021423 4.065677 36 H 7.287454 8.326989 9.605660 10.008384 9.166607 37 H 8.326572 9.166731 10.530628 11.147805 10.474296 38 H 10.060963 10.677089 12.063216 12.864167 12.365088 39 H 8.193253 8.272364 9.574354 10.688314 10.633522 40 H 5.931980 6.199986 7.550955 8.542326 8.354802 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989528 4.916484 4.968056 4.034070 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347707 3.694708 4.801066 5.517386 5.290653 47 H 4.007775 4.731273 5.657178 5.990690 5.435992 48 H 2.667939 3.178247 3.939109 4.281678 3.911749 31 32 33 34 35 31 C 0.000000 32 H 6.378862 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961649 4.921640 0.000000 35 H 2.796339 7.125307 4.721921 3.516440 0.000000 36 H 7.805354 8.858868 8.519266 5.287659 5.201736 37 H 9.092738 8.513621 9.254428 5.685326 6.805151 38 H 11.009569 9.271987 10.903679 7.066666 8.938745 39 H 9.468655 7.461582 9.518503 5.038112 8.088727 40 H 7.144330 6.516114 7.579514 2.784495 5.628412 41 H 3.371822 5.125761 4.123347 3.185477 4.516191 42 H 3.388289 7.777662 4.644107 6.937029 6.028228 43 H 2.134511 7.867203 3.944008 6.556891 4.533775 44 H 2.798983 5.164916 2.695700 3.630439 2.580868 45 H 4.098877 4.603507 3.799226 2.525205 3.094371 46 H 4.288893 7.318327 6.175746 2.625900 3.062902 47 H 4.442377 8.544992 6.759642 3.896211 2.514975 48 H 3.112241 7.776653 5.646720 3.726864 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304988 0.000000 38 H 4.709299 2.464329 0.000000 39 H 6.294110 4.960019 4.302056 0.000000 40 H 4.753332 4.298055 4.959663 2.479334 0.000000 41 H 8.258021 8.867493 10.173489 7.452257 5.538317 42 H 11.070591 12.230894 13.938241 11.673652 9.567523 43 H 9.655081 11.096194 13.091530 11.582406 9.261741 44 H 5.956440 7.008782 8.972770 8.261385 6.070468 45 H 4.828897 5.473685 7.276942 6.600762 4.537907 46 H 5.804498 6.861496 8.438870 6.353994 4.009680 47 H 5.388462 6.969262 8.867961 7.527773 5.133144 48 H 6.710667 8.105673 9.918611 8.071427 5.681085 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965335 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523195 6.480484 6.127444 4.755516 4.377118 47 H 4.896287 6.911272 6.020658 4.916140 4.848291 48 H 3.518213 5.184317 4.622886 4.442622 4.751843 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359450 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995132860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000011 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2414 2072. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2414 2072. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000211 -0.000003083 -0.000001353 2 9 -0.000000938 -0.000001363 -0.000000267 3 9 0.000001092 0.000003015 0.000000934 4 8 0.000000452 0.000000869 0.000000290 5 7 -0.000002149 0.000000896 0.000000820 6 7 -0.000001931 0.000001331 0.000001361 7 7 -0.000003237 0.000002180 0.000001863 8 7 0.000000715 -0.000000995 -0.000000616 9 7 0.000001280 0.000001199 0.000000164 10 6 -0.000002654 0.000002319 0.000001678 11 6 -0.000002404 0.000001347 0.000001158 12 6 -0.000001506 -0.000000418 0.000000236 13 6 -0.000000113 0.000000052 0.000000058 14 6 0.000000651 -0.000001099 -0.000000569 15 6 0.000001896 -0.000000896 -0.000000910 16 6 0.000000101 -0.000001475 -0.000000872 17 6 0.000000152 -0.000002649 -0.000001200 18 6 0.000000408 -0.000001621 -0.000000643 19 6 0.000001064 0.000000810 -0.000000105 20 6 0.000000596 -0.000000952 -0.000000549 21 6 0.000000191 -0.000001509 -0.000000722 22 6 0.000000477 -0.000000971 -0.000000540 23 6 0.000000905 0.000000178 -0.000000174 24 6 0.000001335 0.000000691 -0.000000055 25 6 0.000001277 0.000000107 -0.000000251 26 6 0.000000013 0.000000440 0.000000135 27 6 0.000000564 0.000001541 0.000000434 28 6 0.000000557 0.000001903 0.000000716 29 6 0.000000147 0.000001253 0.000000456 30 6 -0.000000407 0.000000138 0.000000163 31 6 -0.000000558 -0.000000250 0.000000127 32 1 -0.000002884 0.000002994 0.000002111 33 1 -0.000002602 0.000000831 0.000001182 34 1 0.000000515 0.000000566 0.000000085 35 1 0.000000150 -0.000001767 -0.000000800 36 1 0.000000043 -0.000003413 -0.000001410 37 1 -0.000000318 -0.000002320 -0.000000901 38 1 0.000000016 -0.000001344 -0.000000584 39 1 0.000001839 0.000001559 0.000000126 40 1 0.000001535 0.000000549 -0.000000249 41 1 0.000000881 0.000002119 0.000000620 42 1 0.000000168 0.000001593 0.000000617 43 1 -0.000000819 -0.000000425 0.000000056 44 1 -0.000001901 -0.000000904 0.000000154 45 1 -0.000001523 -0.000000591 0.000000217 46 1 0.000002327 -0.000000177 -0.000000777 47 1 0.000002369 -0.000001648 -0.000001367 48 1 0.000002016 -0.000000612 -0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000059 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -2.00D-11 DEPred=-2.08D-11 R= 9.64D-01 Trust test= 9.64D-01 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-7.34194046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21344 0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12332 A78 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12097 0.00000 0.00000 0.00001 0.00001 3.12098 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 0.00000 0.00000 1.23394 D6 -0.88610 0.00000 0.00000 0.00000 0.00000 -0.88610 D7 -2.98417 -0.00000 0.00000 0.00001 0.00001 -2.98416 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.727785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946471 6.664006 2 9 0 -2.012777 10.802645 2.890079 3 9 0 2.348973 9.531853 -0.058565 4 8 0 1.107079 8.410627 4.440549 5 7 0 1.134670 11.169466 5.058021 6 7 0 2.181921 10.899842 5.862978 7 7 0 2.704192 12.552619 4.414237 8 7 0 -0.482830 7.355921 6.490466 9 7 0 3.712410 4.226390 12.040542 10 6 0 3.095887 11.753411 5.441919 11 6 0 1.464747 12.150879 4.199224 12 6 0 -0.086654 10.392493 5.137519 13 6 0 -0.045096 9.172598 4.181970 14 6 0 -1.330100 8.307378 4.365556 15 6 0 -1.303044 7.078781 3.446435 16 6 0 -1.462955 7.860282 5.798193 17 6 0 -2.194792 7.255409 8.035219 18 6 0 -0.875937 7.013128 7.769415 19 6 0 2.938022 4.699542 11.321386 20 6 0 0.107559 6.424895 8.696865 21 6 0 -0.142908 6.372994 10.074333 22 6 0 0.779652 5.805102 10.938675 23 6 0 1.975813 5.286804 10.428248 24 6 0 2.242440 5.340864 9.055920 25 6 0 1.310271 5.907840 8.199586 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174484 9.354234 1.964872 28 6 0 1.264596 9.844106 0.671033 29 6 0 0.284931 10.642516 0.103252 30 6 0 -0.831516 10.958392 0.871066 31 6 0 -0.921438 10.467676 2.162822 32 1 0 4.075763 11.805698 5.894758 33 1 0 0.778484 12.534909 3.456768 34 1 0 0.975850 7.977023 5.303239 35 1 0 -2.195567 8.927424 4.118251 36 1 0 -2.751349 7.050641 8.937676 37 1 0 -1.056973 6.793841 10.479176 38 1 0 0.584529 5.768042 12.004342 39 1 0 3.171499 4.938014 8.668728 40 1 0 1.505935 5.947263 7.134317 41 1 0 1.965212 8.737789 2.372424 42 1 0 0.398065 11.004604 -0.911445 43 1 0 -1.631133 11.579075 0.484352 44 1 0 -0.934588 11.038094 4.903031 45 1 0 -0.171747 10.052242 6.171084 46 1 0 -0.414848 6.478779 3.655057 47 1 0 -2.190673 6.464220 3.610619 48 1 0 -1.282590 7.385430 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827363 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226015 4.800153 0.000000 5 N 5.455170 3.839395 5.507791 2.827230 0.000000 6 N 5.986287 5.142282 6.079800 3.061827 1.348105 7 N 7.641769 5.256925 5.408989 4.439320 2.188828 8 N 2.555538 5.213773 7.459463 2.800424 4.383073 9 N 9.343930 12.639457 13.281389 9.058449 10.178735 10 C 7.259340 5.789153 5.979007 4.016505 2.082005 11 C 6.584704 3.952818 5.076408 3.765057 1.345234 12 C 4.072753 2.988171 5.802781 2.416311 1.449703 13 C 4.022292 2.863181 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882835 2.440517 3.840071 15 C 3.723109 3.831503 5.624928 2.927587 5.027262 16 C 1.734242 4.173360 7.185162 2.958235 4.271558 17 C 1.717015 6.252078 9.557056 5.015828 5.938759 18 C 2.539577 6.281781 8.832966 4.119066 5.354377 19 C 8.188857 11.525850 12.377459 8.029348 9.183776 20 C 3.984578 7.574912 9.556918 4.801916 6.066886 21 C 4.696790 8.644752 10.902453 6.119963 7.057035 22 C 6.071795 9.876892 11.717112 7.008681 7.967718 23 C 6.755482 10.156640 11.319581 6.809222 8.009530 24 C 6.293523 9.271220 10.032426 5.658104 7.154227 25 C 4.977550 7.949379 9.077964 4.520574 6.130659 26 C 5.240619 2.369372 3.620390 2.355542 2.962333 27 C 6.417440 3.621123 2.346331 2.650267 3.586674 28 C 7.575648 4.072362 1.343759 4.035954 4.584662 29 C 7.801415 3.615453 2.349474 4.946655 5.054648 30 C 6.868305 2.344365 3.607594 4.794837 4.630446 31 C 5.548482 1.353561 4.062747 3.678909 3.619705 32 H 8.064207 6.863274 6.602593 4.738599 3.123291 33 H 6.733487 3.333618 4.882862 4.252705 2.134318 34 H 4.167518 4.768582 5.749079 0.974407 3.205784 35 H 2.834131 2.249060 6.201932 3.358337 4.123154 36 H 2.452945 7.155169 10.634944 6.079570 6.864224 37 H 4.417864 8.635882 11.407942 6.615295 7.303308 38 H 6.771311 10.731404 12.759046 8.029152 8.816429 39 H 7.120635 9.729512 9.896744 5.847938 7.484443 40 H 4.918394 7.346403 8.080690 3.672007 5.632074 41 H 6.582739 4.511761 2.586023 2.262867 3.716892 42 H 8.833872 4.506055 2.588907 5.989596 6.017001 43 H 7.290964 2.556564 4.508561 5.760934 5.360587 44 H 4.095627 2.295627 6.137424 3.359446 2.079209 45 H 3.531159 3.836338 6.740427 2.706483 2.047883 46 H 4.207333 4.672728 5.545354 2.581723 5.135354 47 H 3.480939 4.401449 6.594063 3.918220 5.940726 48 H 4.619041 3.528798 4.881740 3.306428 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478171 6.439993 0.000000 9 N 9.221695 11.335922 7.628718 0.000000 10 C 1.319548 1.359518 5.765812 10.028857 0.000000 11 C 2.201706 1.320549 5.659900 11.372589 2.088753 12 C 2.435184 3.602513 3.347863 10.005270 3.474669 13 C 3.281579 4.363149 2.970030 10.017034 4.256036 14 C 4.614914 5.856616 2.477576 10.049218 5.711660 15 C 5.708342 6.852553 3.164756 10.351308 6.721958 16 C 4.746393 6.426389 1.301641 8.885747 6.005534 17 C 6.095583 8.072916 2.308068 7.753232 7.412726 18 C 5.300146 7.400034 1.381214 6.860128 6.607792 19 C 8.295157 10.461081 6.488172 1.157900 9.184233 20 C 5.688501 7.914064 2.466488 5.385958 6.922273 21 C 6.605505 8.850448 3.731728 4.830875 7.803714 22 C 7.327034 9.581291 4.877034 3.508206 8.423874 23 C 7.238118 9.459964 5.082548 2.596101 8.242272 24 C 6.410989 8.588821 4.250777 3.508680 7.410138 25 C 5.580286 7.773350 2.869362 4.832234 6.705509 26 C 3.969615 4.256904 4.434582 11.373163 4.567133 27 C 4.312663 4.309183 5.217370 11.586846 4.640873 28 C 5.377021 4.839427 6.565848 12.915737 5.455312 29 C 6.069533 5.299614 7.224103 13.979026 6.134894 30 C 5.831244 5.253270 6.684088 13.810297 6.078589 31 C 4.848583 4.749847 5.348261 12.569628 5.342705 32 H 2.099577 2.151986 6.398136 9.764661 1.080719 33 H 3.230004 2.150677 6.133201 12.301243 3.149908 34 H 3.211042 4.971275 1.980662 8.182130 4.333001 35 H 5.108514 6.102236 3.321219 10.943794 6.143110 36 H 6.971891 8.971966 3.350852 7.706124 8.278075 37 H 6.975598 9.170244 4.068830 5.637081 8.198630 38 H 8.161090 10.398709 5.836390 3.487354 9.230220 39 H 6.662950 8.735061 4.893385 3.488284 7.541065 40 H 5.157645 7.243300 2.520724 5.648095 6.253281 41 H 4.111618 4.389535 4.986054 10.811010 4.449068 42 H 7.006135 6.006452 8.299226 14.989431 6.942924 43 H 6.627998 5.931848 7.431490 14.702413 6.852196 44 H 3.263930 3.971578 4.035149 10.905868 4.128779 45 H 2.520537 4.196358 2.732933 9.136617 3.755409 46 H 5.582466 6.869956 2.968761 9.613734 6.583304 47 H 6.623250 7.853286 3.464878 10.531756 7.699151 48 H 6.029773 6.830696 4.169724 11.309424 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550983 1.534589 0.000000 16 C 5.434829 2.956821 2.518864 1.506650 2.483360 17 C 7.216142 4.762583 4.810855 3.914174 4.677964 18 C 6.679937 4.355451 4.268884 3.669824 4.344524 19 C 10.412404 8.933005 8.937477 8.922832 9.255392 20 C 7.406594 5.333713 5.287481 4.936684 5.475800 21 C 8.395559 6.366449 6.524362 6.143404 6.765581 22 C 9.282157 7.446344 7.594294 7.342911 7.879945 23 C 9.283181 7.636336 7.628856 7.537185 7.918825 24 C 8.400512 6.804227 6.608358 6.600209 6.859820 25 C 7.416353 5.607117 5.351346 5.237283 5.549141 26 C 3.205055 2.506498 1.523988 2.531163 3.006682 27 C 3.591351 3.568493 2.536906 3.623828 3.675712 28 C 4.220118 4.698522 3.806953 4.769012 4.684299 29 C 4.521516 5.054150 4.348047 5.121369 5.137971 30 C 4.215624 4.367801 3.843124 4.414512 4.680411 31 C 3.560054 3.090524 2.553852 3.112222 3.643885 32 H 3.132314 4.460524 5.181538 6.618161 7.567668 33 H 1.081516 2.857155 3.536854 4.810825 5.839709 34 H 4.344991 2.644026 1.931055 2.511133 3.073746 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138846 5.719245 5.868836 4.950113 5.679093 37 H 8.631033 6.513456 6.807142 6.304105 7.042810 38 H 10.121031 8.305979 8.554352 8.274364 8.861080 39 H 8.655339 7.268861 6.957671 7.080558 7.202553 40 H 6.863040 5.126755 4.639487 4.612947 4.771915 41 H 3.903440 3.820203 2.739499 3.875165 3.819333 42 H 5.345157 6.099148 5.430978 6.173194 6.107126 43 H 4.869467 5.044339 4.688179 5.085112 5.397613 44 H 2.736868 1.091228 2.188881 2.811071 4.234807 45 H 3.312193 1.091452 2.178621 2.765188 4.188677 46 H 6.000143 4.197924 2.769660 2.164779 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239836 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539875 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722257 1.400410 26 C 3.861041 6.236406 5.759129 10.320604 6.778021 27 C 4.886955 7.253013 6.586177 10.598141 7.418834 28 C 6.137008 8.538146 7.936205 11.945582 8.800211 29 C 6.574822 8.974275 8.560965 12.969363 9.574444 30 C 5.854364 8.178978 7.946968 12.751150 9.092722 31 C 4.506403 6.813599 6.585580 11.491132 7.752202 32 H 6.800958 8.037820 7.141597 9.013335 7.249241 33 H 5.688450 7.594452 7.199035 11.309678 8.077192 34 H 2.491260 4.247047 3.231135 7.128120 3.831413 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488815 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735069 2.724640 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185289 5.879518 4.636443 2.673570 3.405780 40 H 3.776133 4.027189 2.685653 4.597742 2.150615 41 H 4.925266 7.181248 6.338304 9.865989 6.985622 42 H 7.639987 10.041024 9.639103 13.994548 10.647899 43 H 6.488036 8.719368 8.630779 13.625215 9.850583 44 H 3.343497 5.070248 4.941654 9.816804 6.063073 45 H 2.571178 3.923007 3.505248 8.052806 4.428909 46 H 2.756830 4.791364 4.174455 8.554533 5.069087 47 H 2.695189 4.494784 4.396069 9.427277 5.581516 48 H 3.437663 5.711765 5.399373 10.229841 6.521311 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038544 9.087100 9.049369 7.956413 6.741350 27 C 8.739947 9.658229 9.424163 8.217703 7.125148 28 C 10.121845 11.044148 10.792500 9.567743 8.495610 29 C 10.855152 11.876519 11.753649 10.587239 9.434993 30 C 10.305347 11.424054 11.462448 10.392192 9.154372 31 C 8.942289 10.082108 10.176087 9.154733 7.887658 32 H 8.048621 8.503681 8.213299 7.426177 6.909769 33 H 9.089023 10.063262 10.127692 9.232982 8.166711 34 H 5.156342 6.042671 5.873918 4.757751 3.575218 35 H 6.798047 8.069635 8.394676 7.545853 6.169772 36 H 2.924921 4.245389 5.261082 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131641 8.763886 7.502338 6.511020 42 H 11.934479 12.946265 12.797311 11.611548 10.479505 43 H 11.012985 12.183740 12.307875 11.286790 10.016966 44 H 7.009442 8.170178 8.489746 7.732944 6.498167 45 H 5.364052 6.455485 6.741280 6.028903 4.846366 46 H 6.425904 7.411596 7.280946 6.125794 4.894359 47 H 6.780949 7.934587 8.076260 7.110958 5.798689 48 H 7.825977 8.926863 8.916392 7.805796 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535158 5.465447 6.248024 7.018899 7.073669 33 H 3.043399 3.535429 3.903465 3.882114 3.429775 34 H 3.199839 3.616748 5.002670 5.884054 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287446 8.326986 9.605656 10.008376 9.166595 37 H 8.326537 9.166700 10.530597 11.147771 10.474258 38 H 10.060939 10.677069 12.063196 12.864144 12.365062 39 H 8.193294 8.272410 9.574401 10.688358 10.633561 40 H 5.932028 6.200039 7.551005 8.542372 8.354843 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916485 4.968057 4.034070 45 H 3.457216 4.471216 5.688318 6.113555 5.417249 46 H 3.347716 3.694719 4.801079 5.517401 5.290666 47 H 4.007776 4.731273 5.657179 5.990692 5.435995 48 H 2.667940 3.178243 3.939108 4.281684 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961664 4.921660 0.000000 35 H 2.796334 7.125309 4.721916 3.516440 0.000000 36 H 7.805341 8.858858 8.519229 5.287657 5.201736 37 H 9.092699 8.513552 9.254349 5.685297 6.805141 38 H 11.009542 9.271948 10.903630 7.066648 8.938740 39 H 9.468691 7.461749 9.518606 5.038151 8.088736 40 H 7.144371 6.516271 7.579620 2.784558 5.628422 41 H 3.371823 5.125752 4.123377 3.185480 4.516188 42 H 3.388289 7.777636 4.644119 6.937030 6.028221 43 H 2.134511 7.867180 3.943999 6.556891 4.533769 44 H 2.798981 5.164916 2.695692 3.630440 2.580867 45 H 4.098876 4.603510 3.799222 2.525207 3.094380 46 H 4.288904 7.318328 6.175765 2.625886 3.062902 47 H 4.442379 8.544993 6.759647 3.896204 2.514972 48 H 3.112251 7.776643 5.646732 3.726849 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464331 0.000000 39 H 6.294097 4.960019 4.302056 0.000000 40 H 4.753316 4.298054 4.959663 2.479336 0.000000 41 H 8.258023 8.867466 10.173472 7.452306 5.538375 42 H 11.070583 12.230859 13.938218 11.673696 9.567569 43 H 9.655065 11.096154 13.091503 11.582443 9.261779 44 H 5.956404 7.008712 8.972724 8.261441 6.070531 45 H 4.828869 5.473615 7.276897 6.600823 4.537983 46 H 5.804508 6.861500 8.438866 6.353955 4.009634 47 H 5.388486 6.969290 8.867976 7.527727 5.133090 48 H 6.710680 8.105677 9.918609 8.071398 5.681055 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965335 4.505836 0.000000 45 H 4.552384 7.168954 6.066296 1.778141 0.000000 46 H 3.523203 6.480499 6.127458 4.755515 4.377114 47 H 4.896287 6.911275 6.020662 4.916136 4.848293 48 H 3.518204 5.184323 4.622900 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994582004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000017 0.000013 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000036 -0.000003062 -0.000001165 2 9 -0.000001154 -0.000001272 -0.000000313 3 9 0.000000924 0.000003034 0.000001080 4 8 0.000000410 0.000001088 0.000000182 5 7 -0.000002253 0.000000351 0.000000940 6 7 -0.000002153 0.000001530 0.000001186 7 7 -0.000002857 0.000001934 0.000001587 8 7 0.000000766 -0.000000934 -0.000000753 9 7 0.000001374 0.000001172 0.000000209 10 6 -0.000002659 0.000002555 0.000001842 11 6 -0.000002465 0.000001592 0.000001405 12 6 -0.000001299 0.000000118 0.000000348 13 6 0.000000071 -0.000000451 0.000000143 14 6 0.000000400 -0.000001096 -0.000000633 15 6 0.000001770 -0.000000973 -0.000001045 16 6 0.000000495 -0.000001519 -0.000000722 17 6 0.000000155 -0.000002679 -0.000001201 18 6 0.000000360 -0.000001528 -0.000000752 19 6 0.000000920 0.000000843 -0.000000153 20 6 0.000000548 -0.000000943 -0.000000688 21 6 0.000000155 -0.000001523 -0.000000469 22 6 0.000000094 -0.000000849 -0.000000423 23 6 0.000001189 0.000000054 -0.000000166 24 6 0.000001428 0.000000741 -0.000000239 25 6 0.000001367 0.000000112 -0.000000353 26 6 0.000000109 0.000000451 0.000000180 27 6 0.000000377 0.000001555 0.000000629 28 6 0.000000880 0.000001911 0.000000287 29 6 -0.000000027 0.000001247 0.000000683 30 6 -0.000000483 0.000000163 0.000000163 31 6 -0.000000312 -0.000000255 -0.000000215 32 1 -0.000002896 0.000002956 0.000002108 33 1 -0.000002700 0.000000844 0.000001124 34 1 0.000000520 0.000000568 0.000000123 35 1 0.000000187 -0.000001843 -0.000000726 36 1 -0.000000053 -0.000003396 -0.000001445 37 1 -0.000000296 -0.000002418 -0.000000888 38 1 -0.000000035 -0.000001367 -0.000000573 39 1 0.000001882 0.000001586 0.000000092 40 1 0.000001595 0.000000557 -0.000000191 41 1 0.000000922 0.000002062 0.000000663 42 1 0.000000188 0.000001593 0.000000599 43 1 -0.000000789 -0.000000433 0.000000054 44 1 -0.000001849 -0.000000995 0.000000297 45 1 -0.000001560 -0.000000659 0.000000144 46 1 0.000002364 -0.000000191 -0.000000731 47 1 0.000002425 -0.000001627 -0.000001381 48 1 0.000001998 -0.000000603 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000072 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -5.46D-12 DEPred=-2.73D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.79958233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.377901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963138 7.946473 6.664012 2 9 0 -2.012779 10.802649 2.890071 3 9 0 2.348971 9.531834 -0.058563 4 8 0 1.107073 8.410631 4.440554 5 7 0 1.134673 11.169467 5.058023 6 7 0 2.181916 10.899845 5.862991 7 7 0 2.704213 12.552597 4.414232 8 7 0 -0.482833 7.355929 6.490469 9 7 0 3.712419 4.226394 12.040533 10 6 0 3.095893 11.753401 5.441929 11 6 0 1.464766 12.150867 4.199216 12 6 0 -0.086655 10.392501 5.137519 13 6 0 -0.045100 9.172603 4.181972 14 6 0 -1.330106 8.307386 4.365560 15 6 0 -1.303058 7.078790 3.446439 16 6 0 -1.462960 7.860290 5.798198 17 6 0 -2.194794 7.255410 8.035222 18 6 0 -0.875939 7.013131 7.769418 19 6 0 2.938030 4.699545 11.321379 20 6 0 0.107559 6.424898 8.696865 21 6 0 -0.142923 6.372958 10.074329 22 6 0 0.779639 5.805067 10.938669 23 6 0 1.975819 5.286808 10.428243 24 6 0 2.242461 5.340907 9.055920 25 6 0 1.310289 5.907882 8.199588 26 6 0 0.060301 9.664762 2.743497 27 6 0 1.174480 9.354228 1.964874 28 6 0 1.264595 9.844094 0.671033 29 6 0 0.284932 10.642503 0.103248 30 6 0 -0.831515 10.958385 0.871060 31 6 0 -0.921439 10.467675 2.162817 32 1 0 4.075766 11.805684 5.894775 33 1 0 0.778511 12.534893 3.456750 34 1 0 0.975843 7.977029 5.303245 35 1 0 -2.195573 8.927436 4.118259 36 1 0 -2.751351 7.050640 8.937678 37 1 0 -1.057003 6.793772 10.479171 38 1 0 0.584503 5.767976 12.004332 39 1 0 3.171534 4.938087 8.668729 40 1 0 1.505966 5.947334 7.134323 41 1 0 1.965206 8.737782 2.372430 42 1 0 0.398069 11.004587 -0.911451 43 1 0 -1.631130 11.579068 0.484342 44 1 0 -0.934586 11.038105 4.903028 45 1 0 -0.171753 10.052251 6.171083 46 1 0 -0.414859 6.478789 3.655053 47 1 0 -2.190684 6.464227 3.610631 48 1 0 -1.282613 7.385439 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827375 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661098 4.226017 4.800151 0.000000 5 N 5.455176 3.839404 5.507795 2.827225 0.000000 6 N 5.986286 5.142292 6.079816 3.061829 1.348105 7 N 7.641777 5.256938 5.408983 4.439305 2.188829 8 N 2.555538 5.213778 7.459457 2.800420 4.383069 9 N 9.343930 12.639461 13.281370 9.058441 10.178727 10 C 7.259342 5.789165 5.979018 4.016499 2.082005 11 C 6.584715 3.952830 5.076400 3.765043 1.345234 12 C 4.072762 2.988176 5.802782 2.416310 1.449702 13 C 4.022295 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440518 3.840071 15 C 3.723106 3.831498 5.624925 2.927592 5.027263 16 C 1.734242 4.173365 7.185160 2.958233 4.271558 17 C 1.717015 6.252089 9.557053 5.015826 5.938764 18 C 2.539577 6.281789 8.832960 4.119063 5.354377 19 C 8.188857 11.525855 12.377442 8.029341 9.183769 20 C 3.984578 7.574919 9.556908 4.801911 6.066883 21 C 4.696789 8.644772 10.902455 6.119970 7.057059 22 C 6.071794 9.876910 11.717111 7.008686 7.967737 23 C 6.755483 10.156645 11.319566 6.809215 8.009523 24 C 6.293525 9.271213 10.032398 5.658085 7.154194 25 C 4.977552 7.949371 9.077937 4.520552 6.130624 26 C 5.240624 2.369373 3.620390 2.355542 2.962337 27 C 6.417442 3.621123 2.346331 2.650266 3.586677 28 C 7.575651 4.072363 1.343758 4.035953 4.584667 29 C 7.801420 3.615453 2.349474 4.946654 5.054655 30 C 6.868313 2.344364 3.607595 4.794837 4.630455 31 C 5.548491 1.353561 4.062746 3.678909 3.619713 32 H 8.064205 6.863286 6.602608 4.738594 3.123292 33 H 6.733503 3.333631 4.882841 4.252688 2.134318 34 H 4.167517 4.768584 5.749076 0.974407 3.205779 35 H 2.834132 2.249063 6.201936 3.358338 4.123154 36 H 2.452943 7.155181 10.634941 6.079568 6.864230 37 H 4.417863 8.635916 11.407957 6.615313 7.303355 38 H 6.771309 10.731429 12.759052 8.029163 8.816462 39 H 7.120638 9.729495 9.896704 5.847908 7.484391 40 H 4.918399 7.346382 8.080650 3.671967 5.632012 41 H 6.582737 4.511761 2.586023 2.262865 3.716892 42 H 8.833879 4.506055 2.588907 5.989595 6.017008 43 H 7.290975 2.556563 4.508561 5.760934 5.360597 44 H 4.095641 2.295634 6.137425 3.359446 2.079210 45 H 3.531163 3.836341 6.740428 2.706482 2.047883 46 H 4.207334 4.672719 5.545338 2.581725 5.135351 47 H 3.480930 4.401449 6.594062 3.918222 5.940726 48 H 4.619035 3.528786 4.881745 3.306441 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478164 6.439983 0.000000 9 N 9.221681 11.335899 7.628718 0.000000 10 C 1.319548 1.359518 5.765802 10.028834 0.000000 11 C 2.201706 1.320549 5.659894 11.372575 2.088753 12 C 2.435184 3.602513 3.347865 10.005271 3.474669 13 C 3.281583 4.363144 2.970028 10.017030 4.256036 14 C 4.614915 5.856613 2.477575 10.049217 5.711659 15 C 5.708347 6.852547 3.164758 10.351310 6.721959 16 C 4.746389 6.426386 1.301641 8.885747 6.005529 17 C 6.095579 8.072920 2.308068 7.753233 7.412723 18 C 5.300140 7.400030 1.381214 6.860128 6.607784 19 C 8.295144 10.461060 6.488171 1.157901 9.184211 20 C 5.688492 7.914054 2.466488 5.385958 6.922260 21 C 6.605524 8.850471 3.731732 4.830875 7.803732 22 C 7.327049 9.581306 4.877037 3.508207 8.423886 23 C 7.238106 9.459946 5.082548 2.596100 8.242252 24 C 6.410948 8.588770 4.250774 3.508679 7.410085 25 C 5.580243 7.773300 2.869358 4.832234 6.705457 26 C 3.969625 4.256902 4.434580 11.373157 4.567140 27 C 4.312676 4.309177 5.217365 11.586834 4.640880 28 C 5.377036 4.839425 6.565844 12.915724 5.455324 29 C 6.069548 5.299618 7.224100 13.979016 6.134908 30 C 5.831258 5.253280 6.684088 13.810292 6.078604 31 C 4.848594 4.749854 5.348262 12.569626 5.342716 32 H 2.099577 2.151986 6.398124 9.764630 1.080719 33 H 3.230004 2.150677 6.133197 12.301231 3.149908 34 H 3.211040 4.971260 1.980657 8.182124 4.332993 35 H 5.108512 6.102237 3.321219 10.943792 6.143109 36 H 6.971887 8.971972 3.350852 7.706127 8.278073 37 H 6.975639 9.170295 4.068837 5.637080 8.198675 38 H 8.161120 10.398744 5.836393 3.487355 9.230251 39 H 6.662887 8.734982 4.893381 3.488284 7.540986 40 H 5.157573 7.243217 2.520716 5.648094 6.253197 41 H 4.111629 4.389521 4.986047 10.810994 4.449071 42 H 7.006151 6.006458 8.299224 14.989420 6.942940 43 H 6.628011 5.931862 7.431491 14.702411 6.852212 44 H 3.263929 3.971583 4.035154 10.905872 4.128780 45 H 2.520534 4.196360 2.732934 9.136621 3.755408 46 H 5.582469 6.869942 2.968768 9.613739 6.583299 47 H 6.623251 7.853282 3.464875 10.531751 7.699150 48 H 6.029785 6.830696 4.169727 11.309429 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534590 0.000000 16 C 5.434829 2.956824 2.518864 1.506650 2.483361 17 C 7.216150 4.762592 4.810857 3.914174 4.677961 18 C 6.679937 4.355457 4.268884 3.669824 4.344524 19 C 10.412392 8.933006 8.937473 8.922831 9.255393 20 C 7.406590 5.333717 5.287480 4.936683 5.475800 21 C 8.395585 6.366474 6.524373 6.143408 6.765577 22 C 9.282176 7.446366 7.594303 7.342913 7.879943 23 C 9.283170 7.636338 7.628854 7.537185 7.918827 24 C 8.400473 6.804209 6.608343 6.600205 6.859826 25 C 7.416313 5.607097 5.351329 5.237278 5.549147 26 C 3.205052 2.506500 1.523989 2.531164 3.006680 27 C 3.591343 3.568494 2.536906 3.623828 3.675711 28 C 4.220113 4.698524 3.806954 4.769013 4.684296 29 C 4.521517 5.054152 4.348048 5.121369 5.137965 30 C 4.215631 4.367804 3.843125 4.414513 4.680405 31 C 3.560060 3.090528 2.553854 3.112223 3.643880 32 H 3.132314 4.460523 5.181539 6.618159 7.567669 33 H 1.081516 2.857155 3.536846 4.810823 5.839700 34 H 4.344979 2.644026 1.931055 2.511134 3.073752 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138856 5.719254 5.868838 4.950112 5.679090 37 H 8.631084 6.513500 6.807165 6.304114 7.042805 38 H 10.121067 8.306011 8.554367 8.274368 8.861075 39 H 8.655276 7.268829 6.957647 7.080551 7.202562 40 H 6.862971 5.126713 4.639455 4.612938 4.771928 41 H 3.903426 3.820202 2.739497 3.875164 3.819333 42 H 5.345158 6.099151 5.430978 6.173194 6.107120 43 H 4.869478 5.044343 4.688181 5.085113 5.397606 44 H 2.736874 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000130 4.197924 2.769656 2.164778 1.091979 47 H 6.785765 4.710591 3.502179 2.169735 1.092029 48 H 5.787988 4.239838 2.811937 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024376 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765081 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722256 1.400410 26 C 3.861041 6.236408 5.759129 10.320599 6.778019 27 C 4.886954 7.253012 6.586174 10.598130 7.418827 28 C 6.137007 8.538147 7.936202 11.945570 8.800205 29 C 6.574822 8.974277 8.560965 12.969354 9.574440 30 C 5.854366 8.178984 7.946971 12.751146 9.092722 31 C 4.506406 6.813606 6.585584 11.491130 7.752204 32 H 6.800951 8.037813 7.141584 9.013306 7.249223 33 H 5.688452 7.594465 7.199039 11.309668 8.077191 34 H 2.491258 4.247043 3.231130 7.128114 3.831408 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818067 2.735062 2.724641 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673398 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776130 4.027196 2.685655 4.597741 2.150616 41 H 4.925262 7.181243 6.338297 9.865974 6.985611 42 H 7.639988 10.041027 9.639102 13.994538 10.647896 43 H 6.488039 8.719377 8.630783 13.625213 9.850586 44 H 3.343503 5.070261 4.941664 9.816808 6.063080 45 H 2.571177 3.923013 3.505254 8.052811 4.428915 46 H 2.756833 4.791366 4.174460 8.554538 5.069092 47 H 2.695186 4.494774 4.396062 9.427272 5.581510 48 H 3.437663 5.711762 5.399374 10.229846 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038555 9.087108 9.049365 7.956396 6.741332 27 C 8.739954 9.658232 9.424153 8.217680 7.125125 28 C 10.121851 11.044151 10.792490 9.567719 8.495587 29 C 10.855161 11.876526 11.753641 10.587218 9.434973 30 C 10.305361 11.424065 11.462446 10.392176 9.154356 31 C 8.942305 10.082120 10.176087 9.154719 7.887644 32 H 8.048635 8.503689 8.213273 7.426116 6.909710 33 H 9.089050 10.063283 10.127684 9.232946 8.166675 34 H 5.156348 6.042675 5.873912 4.757734 3.575196 35 H 6.798051 8.069638 8.394675 7.545848 6.169767 36 H 2.924915 4.245386 5.261086 5.279709 4.283409 37 H 1.084677 2.135867 3.386967 3.875942 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328016 9.131639 8.763873 7.502311 6.510993 42 H 11.934489 12.946271 12.797302 11.611526 10.479484 43 H 11.013001 12.183753 12.307875 11.286776 10.016952 44 H 7.009471 8.170203 8.489751 7.732930 6.498151 45 H 5.364081 6.455509 6.741285 6.028888 4.846347 46 H 6.425905 7.411598 7.280952 6.125805 4.894372 47 H 6.780933 7.934573 8.076255 7.110963 5.798695 48 H 7.825977 8.926863 8.916396 7.805804 6.523928 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535166 5.465457 6.248040 7.018916 7.073686 33 H 3.043388 3.535409 3.903448 3.882104 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287449 8.326985 9.605657 10.008379 9.166602 37 H 8.326560 9.166718 10.530615 11.147793 10.474285 38 H 10.060954 10.677078 12.063206 12.864158 12.365081 39 H 8.193266 8.272376 9.574365 10.688325 10.633534 40 H 5.931996 6.200001 7.550968 8.542339 8.354814 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916488 4.968059 4.034074 45 H 3.457216 4.471217 5.688320 6.113557 5.417251 46 H 3.347705 3.694706 4.801064 5.517385 5.290652 47 H 4.007777 4.731274 5.657180 5.990692 5.435995 48 H 2.667942 3.178249 3.939111 4.281680 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961655 4.921647 0.000000 35 H 2.796338 7.125307 4.721919 3.516439 0.000000 36 H 7.805348 8.858851 8.519245 5.287654 5.201736 37 H 9.092727 8.513593 9.254403 5.685312 6.805150 38 H 11.009562 9.271975 10.903668 7.066657 8.938745 39 H 9.468667 7.461659 9.518548 5.038126 8.088728 40 H 7.144344 6.516181 7.579556 2.784518 5.628414 41 H 3.371822 5.125758 4.123354 3.185477 4.516190 42 H 3.388288 7.777655 4.644110 6.937029 6.028226 43 H 2.134511 7.867198 3.944006 6.556891 4.533773 44 H 2.798986 5.164917 2.695700 3.630441 2.580867 45 H 4.098878 4.603508 3.799225 2.525207 3.094373 46 H 4.288892 7.318324 6.175747 2.625892 3.062902 47 H 4.442380 8.544991 6.759644 3.896204 2.514976 48 H 3.112244 7.776654 5.646724 3.726861 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304994 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294107 4.960020 4.302057 0.000000 40 H 4.753328 4.298056 4.959663 2.479334 0.000000 41 H 8.258018 8.867479 10.173477 7.452268 5.538333 42 H 11.070587 12.230882 13.938232 11.673662 9.567535 43 H 9.655074 11.096184 13.091524 11.582418 9.261752 44 H 5.956418 7.008760 8.972759 8.261413 6.070496 45 H 4.828877 5.473662 7.276932 6.600794 4.537943 46 H 5.804510 6.861498 8.438865 6.353969 4.009655 47 H 5.388475 6.969267 8.867957 7.527739 5.133109 48 H 6.710675 8.105674 9.918607 8.071409 5.681068 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552383 7.168956 6.066298 1.778141 0.000000 46 H 3.523192 6.480482 6.127444 4.755514 4.377115 47 H 4.896286 6.911275 6.020662 4.916140 4.848290 48 H 3.518215 5.184319 4.622889 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995150602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3497. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000108 -0.000002946 -0.000001403 2 9 -0.000000848 -0.000001392 -0.000000304 3 9 0.000001236 0.000002987 0.000000823 4 8 0.000000463 0.000000784 0.000000176 5 7 -0.000001813 0.000001164 0.000000834 6 7 -0.000002054 0.000001253 0.000001116 7 7 -0.000003150 0.000002528 0.000001901 8 7 0.000000490 -0.000000960 -0.000000324 9 7 0.000001258 0.000001213 0.000000167 10 6 -0.000002708 0.000002063 0.000001832 11 6 -0.000002729 0.000000948 0.000001199 12 6 -0.000001615 -0.000000543 0.000000297 13 6 -0.000000193 0.000000354 -0.000000114 14 6 0.000000636 -0.000001199 -0.000000644 15 6 0.000002008 -0.000000792 -0.000000856 16 6 0.000000365 -0.000001625 -0.000000874 17 6 0.000000246 -0.000002786 -0.000001248 18 6 0.000000545 -0.000001600 -0.000000718 19 6 0.000001015 0.000000842 -0.000000167 20 6 0.000000654 -0.000000963 -0.000000598 21 6 0.000000229 -0.000001464 -0.000000864 22 6 0.000000745 -0.000001074 -0.000000584 23 6 0.000000880 0.000000192 -0.000000174 24 6 0.000001323 0.000000627 0.000000205 25 6 0.000001050 0.000000152 -0.000000206 26 6 -0.000000027 0.000000377 0.000000188 27 6 0.000000612 0.000001550 0.000000402 28 6 0.000000349 0.000001911 0.000000999 29 6 0.000000232 0.000001246 0.000000325 30 6 -0.000000399 0.000000136 0.000000188 31 6 -0.000000623 -0.000000222 0.000000318 32 1 -0.000002832 0.000003046 0.000002091 33 1 -0.000002570 0.000000841 0.000001163 34 1 0.000000504 0.000000551 0.000000119 35 1 0.000000097 -0.000001714 -0.000000820 36 1 0.000000031 -0.000003394 -0.000001417 37 1 -0.000000325 -0.000002281 -0.000000902 38 1 0.000000042 -0.000001310 -0.000000604 39 1 0.000001779 0.000001547 0.000000129 40 1 0.000001509 0.000000531 -0.000000243 41 1 0.000000885 0.000002126 0.000000582 42 1 0.000000141 0.000001597 0.000000627 43 1 -0.000000810 -0.000000427 0.000000034 44 1 -0.000001897 -0.000000874 0.000000080 45 1 -0.000001462 -0.000000534 0.000000227 46 1 0.000002306 -0.000000187 -0.000000765 47 1 0.000002299 -0.000001677 -0.000001377 48 1 0.000002018 -0.000000601 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000113 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 4.09D-12 DEPred=-1.38D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.87080717D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23937 0.76063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 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-0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 -0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 -0.00000 0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.234060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946477 6.664010 2 9 0 -2.012778 10.802644 2.890074 3 9 0 2.348976 9.531847 -0.058562 4 8 0 1.107078 8.410630 4.440552 5 7 0 1.134668 11.169469 5.058022 6 7 0 2.181917 10.899847 5.862982 7 7 0 2.704194 12.552616 4.414234 8 7 0 -0.482830 7.355922 6.490467 9 7 0 3.712411 4.226384 12.040536 10 6 0 3.095886 11.753413 5.441922 11 6 0 1.464749 12.150878 4.199221 12 6 0 -0.086656 10.392497 5.137519 13 6 0 -0.045097 9.172600 4.181971 14 6 0 -1.330101 8.307380 4.365557 15 6 0 -1.303046 7.078783 3.446437 16 6 0 -1.462956 7.860285 5.798195 17 6 0 -2.194791 7.255414 8.035222 18 6 0 -0.875937 7.013130 7.769417 19 6 0 2.938023 4.699537 11.321382 20 6 0 0.107559 6.424895 8.696865 21 6 0 -0.142909 6.372987 10.074333 22 6 0 0.779650 5.805094 10.938673 23 6 0 1.975815 5.286802 10.428245 24 6 0 2.242443 5.340869 9.055918 25 6 0 1.310274 5.907846 8.199585 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174484 9.354233 1.964874 28 6 0 1.264598 9.844102 0.671034 29 6 0 0.284933 10.642510 0.103251 30 6 0 -0.831515 10.958388 0.871063 31 6 0 -0.921438 10.467674 2.162819 32 1 0 4.075760 11.805700 5.894763 33 1 0 0.778488 12.534906 3.456762 34 1 0 0.975848 7.977026 5.303242 35 1 0 -2.195569 8.927426 4.118252 36 1 0 -2.751347 7.050648 8.937679 37 1 0 -1.056976 6.793829 10.479176 38 1 0 0.584526 5.768028 12.004340 39 1 0 3.171504 4.938023 8.668725 40 1 0 1.505940 5.947274 7.134317 41 1 0 1.965212 8.737789 2.372429 42 1 0 0.398069 11.004597 -0.911447 43 1 0 -1.631131 11.579069 0.484346 44 1 0 -0.934591 11.038097 4.903031 45 1 0 -0.171750 10.052246 6.171084 46 1 0 -0.414848 6.478783 3.655057 47 1 0 -2.190673 6.464220 3.610624 48 1 0 -1.282596 7.385431 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827366 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800152 0.000000 5 N 5.455167 3.839398 5.507792 2.827229 0.000000 6 N 5.986283 5.142286 6.079804 3.061827 1.348105 7 N 7.641767 5.256928 5.408986 4.439315 2.188829 8 N 2.555538 5.213776 7.459460 2.800423 4.383074 9 N 9.343929 12.639460 13.281380 9.058446 10.178738 10 C 7.259337 5.789157 5.979009 4.016503 2.082005 11 C 6.584703 3.952822 5.076406 3.765053 1.345234 12 C 4.072752 2.988174 5.802782 2.416311 1.449703 13 C 4.022291 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440517 3.840071 15 C 3.723111 3.831501 5.624927 2.927589 5.027263 16 C 1.734242 4.173362 7.185161 2.958234 4.271558 17 C 1.717015 6.252081 9.557054 5.015826 5.938757 18 C 2.539577 6.281784 8.832963 4.119065 5.354377 19 C 8.188857 11.525854 12.377452 8.029346 9.183779 20 C 3.984578 7.574915 9.556913 4.801914 6.066887 21 C 4.696790 8.644758 10.902451 6.119963 7.057041 22 C 6.071795 9.876898 11.717109 7.008681 7.967724 23 C 6.755482 10.156644 11.319574 6.809220 8.009532 24 C 6.293524 9.271221 10.032417 5.658100 7.154224 25 C 4.977551 7.949379 9.077956 4.520570 6.130655 26 C 5.240619 2.369373 3.620390 2.355542 2.962335 27 C 6.417440 3.621123 2.346331 2.650266 3.586674 28 C 7.575649 4.072362 1.343759 4.035953 4.584664 29 C 7.801416 3.615453 2.349474 4.946654 5.054650 30 C 6.868307 2.344365 3.607594 4.794837 4.630449 31 C 5.548484 1.353561 4.062746 3.678909 3.619708 32 H 8.064203 6.863278 6.602595 4.738597 3.123292 33 H 6.733487 3.333622 4.882857 4.252701 2.134318 34 H 4.167517 4.768583 5.749077 0.974407 3.205784 35 H 2.834131 2.249062 6.201934 3.358337 4.123154 36 H 2.452944 7.155172 10.634942 6.079568 6.864222 37 H 4.417864 8.635892 11.407943 6.615297 7.303318 38 H 6.771311 10.731412 12.759044 8.029153 8.816437 39 H 7.120636 9.729511 9.896732 5.847932 7.484438 40 H 4.918395 7.346400 8.080679 3.672000 5.632066 41 H 6.582737 4.511761 2.586023 2.262866 3.716892 42 H 8.833874 4.506055 2.588907 5.989595 6.017003 43 H 7.290967 2.556563 4.508561 5.760934 5.360590 44 H 4.095625 2.295632 6.137426 3.359446 2.079209 45 H 3.531155 3.836340 6.740427 2.706482 2.047883 46 H 4.207337 4.672725 5.545348 2.581723 5.135353 47 H 3.480941 4.401450 6.594063 3.918221 5.940726 48 H 4.619042 3.528794 4.881743 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478171 6.439992 0.000000 9 N 9.221697 11.335922 7.628718 0.000000 10 C 1.319548 1.359518 5.765811 10.028858 0.000000 11 C 2.201706 1.320549 5.659900 11.372590 2.088753 12 C 2.435184 3.602513 3.347866 10.005273 3.474669 13 C 3.281580 4.363148 2.970030 10.017034 4.256036 14 C 4.614915 5.856615 2.477575 10.049217 5.711660 15 C 5.708344 6.852551 3.164755 10.351305 6.721958 16 C 4.746392 6.426388 1.301641 8.885747 6.005532 17 C 6.095579 8.072915 2.308068 7.753232 7.412722 18 C 5.300145 7.400033 1.381214 6.860128 6.607790 19 C 8.295159 10.461081 6.488171 1.157900 9.184233 20 C 5.688501 7.914064 2.466488 5.385958 6.922272 21 C 6.605510 8.850454 3.731729 4.830875 7.803718 22 C 7.327039 9.581296 4.877035 3.508206 8.423878 23 C 7.238120 9.459964 5.082548 2.596100 8.242272 24 C 6.410986 8.588815 4.250776 3.508679 7.410132 25 C 5.580282 7.773343 2.869361 4.832234 6.705503 26 C 3.969618 4.256903 4.434582 11.373161 4.567135 27 C 4.312666 4.309180 5.217368 11.586841 4.640874 28 C 5.377025 4.839425 6.565847 12.915732 5.455314 29 C 6.069536 5.299613 7.224102 13.979022 6.134897 30 C 5.831248 5.253272 6.684088 13.810296 6.078593 31 C 4.848586 4.749848 5.348262 12.569628 5.342708 32 H 2.099577 2.151986 6.398135 9.764660 1.080719 33 H 3.230004 2.150677 6.133201 12.301245 3.149908 34 H 3.211042 4.971271 1.980660 8.182128 4.333000 35 H 5.108513 6.102236 3.321219 10.943793 6.143109 36 H 6.971886 8.971964 3.350852 7.706125 8.278071 37 H 6.975605 9.170254 4.068832 5.637080 8.198639 38 H 8.161097 10.398718 5.836391 3.487354 9.230227 39 H 6.662944 8.735050 4.893384 3.488284 7.541056 40 H 5.157637 7.243287 2.520722 5.648094 6.253269 41 H 4.111620 4.389530 4.986051 10.811003 4.449068 42 H 7.006139 6.006452 8.299225 14.989427 6.942927 43 H 6.628002 5.931851 7.431490 14.702413 6.852200 44 H 3.263930 3.971580 4.035152 10.905872 4.128779 45 H 2.520537 4.196359 2.732935 9.136621 3.755409 46 H 5.582466 6.869951 2.968762 9.613732 6.583302 47 H 6.623251 7.853285 3.464874 10.531749 7.699151 48 H 6.029778 6.830697 4.169724 11.309422 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434829 2.956821 2.518864 1.506650 2.483361 17 C 7.216141 4.762583 4.810855 3.914174 4.677964 18 C 6.679937 4.355452 4.268884 3.669824 4.344523 19 C 10.412405 8.933008 8.937476 8.922831 9.255389 20 C 7.406594 5.333715 5.287480 4.936683 5.475798 21 C 8.395566 6.366455 6.524364 6.143404 6.765579 22 C 9.282163 7.446350 7.594296 7.342911 7.879943 23 C 9.283182 7.636339 7.628856 7.537184 7.918823 24 C 8.400508 6.804226 6.608355 6.600208 6.859818 25 C 7.416348 5.607116 5.351343 5.237281 5.549139 26 C 3.205054 2.506499 1.523988 2.531164 3.006682 27 C 3.591349 3.568494 2.536906 3.623828 3.675712 28 C 4.220117 4.698523 3.806954 4.769012 4.684298 29 C 4.521517 5.054151 4.348048 5.121369 5.137969 30 C 4.215626 4.367803 3.843125 4.414513 4.680409 31 C 3.560056 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181538 6.618161 7.567668 33 H 1.081516 2.857155 3.536852 4.810824 5.839706 34 H 4.344989 2.644027 1.931055 2.511133 3.073748 35 H 4.878025 2.762762 2.165340 1.093001 2.159957 36 H 8.138845 5.719244 5.868835 4.950113 5.679094 37 H 8.631043 6.513465 6.807146 6.304107 7.042809 38 H 10.121040 8.305987 8.554355 8.274364 8.861078 39 H 8.655331 7.268858 6.957667 7.080556 7.202551 40 H 6.863030 5.126750 4.639481 4.612944 4.771914 41 H 3.903436 3.820202 2.739498 3.875165 3.819333 42 H 5.345157 6.099150 5.430978 6.173194 6.107124 43 H 4.869470 5.044342 4.688180 5.085113 5.397611 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759129 10.320603 6.778020 27 C 4.886954 7.253012 6.586175 10.598137 7.418831 28 C 6.137007 8.538146 7.936203 11.945577 8.800209 29 C 6.574822 8.974275 8.560965 12.969359 9.574442 30 C 5.854365 8.178980 7.946969 12.751149 9.092722 31 C 4.506404 6.813601 6.585581 11.491132 7.752203 32 H 6.800956 8.037815 7.141594 9.013334 7.249238 33 H 5.688450 7.594452 7.199036 11.309679 8.077193 34 H 2.491260 4.247044 3.231133 7.128118 3.831411 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027191 2.685653 4.597741 2.150615 41 H 4.925264 7.181245 6.338300 9.865982 6.985617 42 H 7.639988 10.041025 9.639102 13.994544 10.647898 43 H 6.488037 8.719371 8.630781 13.625215 9.850585 44 H 3.343497 5.070247 4.941656 9.816807 6.063075 45 H 2.571177 3.923005 3.505249 8.052810 4.428911 46 H 2.756832 4.791367 4.174456 8.554531 5.069087 47 H 2.695188 4.494783 4.396065 9.427270 5.581511 48 H 3.437663 5.711766 5.399373 10.229840 6.521311 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038546 9.087101 9.049368 7.956409 6.741346 27 C 8.739947 9.658227 9.424159 8.217696 7.125142 28 C 10.121845 11.044147 10.792496 9.567736 8.495604 29 C 10.855153 11.876520 11.753646 10.587233 9.434988 30 C 10.305351 11.424057 11.462448 10.392189 9.154369 31 C 8.942294 10.082111 10.176088 9.154730 7.887656 32 H 8.048624 8.503684 8.213298 7.426170 6.909761 33 H 9.089030 10.063268 10.127693 9.232978 8.166706 34 H 5.156342 6.042670 5.873916 4.757748 3.575213 35 H 6.798048 8.069636 8.394676 7.545852 6.169771 36 H 2.924919 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131637 8.763880 7.502330 6.511012 42 H 11.934481 12.946266 12.797307 11.611542 10.479499 43 H 11.012990 12.183744 12.307876 11.286787 10.016963 44 H 7.009449 8.170185 8.489749 7.732944 6.498166 45 H 5.364059 6.455492 6.741284 6.028903 4.846366 46 H 6.425904 7.411596 7.280945 6.125793 4.894359 47 H 6.780943 7.934581 8.076254 7.110953 5.798685 48 H 7.825977 8.926862 8.916391 7.805796 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465448 6.248027 7.018902 7.073673 33 H 3.043396 3.535425 3.903462 3.882112 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065672 36 H 7.287446 8.326985 9.605656 10.008376 9.166596 37 H 8.326542 9.166702 10.530599 11.147775 10.474265 38 H 10.060942 10.677069 12.063196 12.864146 12.365066 39 H 8.193288 8.272401 9.574391 10.688350 10.633555 40 H 5.932021 6.200030 7.550996 8.542364 8.354837 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989532 4.916488 4.968060 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347712 3.694713 4.801073 5.517395 5.290661 47 H 4.007777 4.731274 5.657180 5.990693 5.435996 48 H 2.667941 3.178247 3.939110 4.281683 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961662 4.921657 0.000000 35 H 2.796336 7.125308 4.721916 3.516439 0.000000 36 H 7.805342 8.858852 8.519230 5.287655 5.201736 37 H 9.092706 8.513559 9.254361 5.685299 6.805144 38 H 11.009547 9.271954 10.903639 7.066648 8.938741 39 H 9.468687 7.461738 9.518599 5.038146 8.088733 40 H 7.144366 6.516258 7.579610 2.784551 5.628420 41 H 3.371822 5.125752 4.123372 3.185478 4.516188 42 H 3.388289 7.777640 4.644117 6.937030 6.028223 43 H 2.134511 7.867184 3.944001 6.556891 4.533771 44 H 2.798985 5.164917 2.695694 3.630441 2.580867 45 H 4.098877 4.603510 3.799223 2.525206 3.094378 46 H 4.288900 7.318326 6.175759 2.625887 3.062902 47 H 4.442380 8.544992 6.759646 3.896203 2.514974 48 H 3.112249 7.776647 5.646731 3.726853 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258020 8.867466 10.173470 7.452296 5.538364 42 H 11.070584 12.230864 13.938220 11.673687 9.567560 43 H 9.655067 11.096162 13.091509 11.582438 9.261773 44 H 5.956403 7.008722 8.972733 8.261439 6.070527 45 H 4.828867 5.473625 7.276906 6.600821 4.537979 46 H 5.804512 6.861500 8.438865 6.353954 4.009635 47 H 5.388485 6.969284 8.867969 7.527722 5.133087 48 H 6.710680 8.105677 9.918607 8.071398 5.681056 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505840 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523198 6.480492 6.127452 4.755514 4.377114 47 H 4.896286 6.911276 6.020663 4.916138 4.848292 48 H 3.518209 5.184322 4.622896 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994451838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000014 0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3119 1502. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000034 -0.000003017 -0.000001262 2 9 -0.000001033 -0.000001318 -0.000000267 3 9 0.000001091 0.000002999 0.000000954 4 8 0.000000443 0.000000902 0.000000210 5 7 -0.000002042 0.000000702 0.000000971 6 7 -0.000002165 0.000001463 0.000001180 7 7 -0.000002893 0.000002198 0.000001806 8 7 0.000000556 -0.000000886 -0.000000625 9 7 0.000001269 0.000001222 0.000000133 10 6 -0.000002701 0.000002337 0.000001741 11 6 -0.000002583 0.000001232 0.000001275 12 6 -0.000001443 -0.000000219 0.000000331 13 6 -0.000000075 -0.000000033 0.000000004 14 6 0.000000512 -0.000001146 -0.000000643 15 6 0.000001913 -0.000000867 -0.000000925 16 6 0.000000558 -0.000001628 -0.000000752 17 6 0.000000126 -0.000002729 -0.000001194 18 6 0.000000421 -0.000001536 -0.000000816 19 6 0.000001091 0.000000768 -0.000000039 20 6 0.000000646 -0.000000982 -0.000000600 21 6 0.000000175 -0.000001538 -0.000000604 22 6 0.000000372 -0.000000980 -0.000000523 23 6 0.000000980 0.000000155 -0.000000207 24 6 0.000001400 0.000000719 -0.000000020 25 6 0.000001242 0.000000162 -0.000000313 26 6 -0.000000022 0.000000429 0.000000230 27 6 0.000000527 0.000001540 0.000000512 28 6 0.000000582 0.000001945 0.000000604 29 6 0.000000087 0.000001247 0.000000518 30 6 -0.000000425 0.000000135 0.000000191 31 6 -0.000000406 -0.000000240 -0.000000028 32 1 -0.000002882 0.000003003 0.000002098 33 1 -0.000002659 0.000000852 0.000001094 34 1 0.000000518 0.000000568 0.000000098 35 1 0.000000132 -0.000001771 -0.000000776 36 1 0.000000001 -0.000003393 -0.000001440 37 1 -0.000000326 -0.000002382 -0.000000912 38 1 -0.000000006 -0.000001378 -0.000000594 39 1 0.000001850 0.000001600 0.000000119 40 1 0.000001558 0.000000582 -0.000000211 41 1 0.000000914 0.000002088 0.000000624 42 1 0.000000162 0.000001587 0.000000624 43 1 -0.000000791 -0.000000440 0.000000049 44 1 -0.000001886 -0.000000919 0.000000169 45 1 -0.000001509 -0.000000590 0.000000177 46 1 0.000002326 -0.000000187 -0.000000754 47 1 0.000002352 -0.000001657 -0.000001378 48 1 0.000002007 -0.000000600 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -6.37D-11 DEPred=-5.23D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.56867831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80699 0.19301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93259 A19 1.91824 0.00000 -0.00000 0.00000 0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 -0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 -0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.452957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.946478 6.664011 2 9 0 -2.012779 10.802644 2.890073 3 9 0 2.348976 9.531845 -0.058561 4 8 0 1.107077 8.410631 4.440552 5 7 0 1.134669 11.169469 5.058021 6 7 0 2.181917 10.899847 5.862983 7 7 0 2.704197 12.552614 4.414234 8 7 0 -0.482831 7.355923 6.490467 9 7 0 3.712413 4.226385 12.040536 10 6 0 3.095886 11.753412 5.441923 11 6 0 1.464752 12.150876 4.199220 12 6 0 -0.086656 10.392498 5.137519 13 6 0 -0.045098 9.172601 4.181972 14 6 0 -1.330102 8.307381 4.365558 15 6 0 -1.303048 7.078784 3.446438 16 6 0 -1.462957 7.860286 5.798196 17 6 0 -2.194791 7.255415 8.035222 18 6 0 -0.875937 7.013130 7.769417 19 6 0 2.938025 4.699538 11.321381 20 6 0 0.107560 6.424896 8.696865 21 6 0 -0.142912 6.372981 10.074332 22 6 0 0.779648 5.805088 10.938672 23 6 0 1.975815 5.286802 10.428244 24 6 0 2.242446 5.340875 9.055918 25 6 0 1.310277 5.907853 8.199586 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174484 9.354232 1.964874 28 6 0 1.264598 9.844101 0.671034 29 6 0 0.284933 10.642509 0.103250 30 6 0 -0.831515 10.958387 0.871062 31 6 0 -0.921438 10.467674 2.162819 32 1 0 4.075761 11.805699 5.894766 33 1 0 0.778492 12.534903 3.456759 34 1 0 0.975847 7.977027 5.303243 35 1 0 -2.195570 8.927428 4.118254 36 1 0 -2.751348 7.050648 8.937680 37 1 0 -1.056981 6.793817 10.479175 38 1 0 0.584522 5.768017 12.004338 39 1 0 3.171510 4.938034 8.668726 40 1 0 1.505945 5.947285 7.134318 41 1 0 1.965211 8.737788 2.372429 42 1 0 0.398069 11.004594 -0.911448 43 1 0 -1.631131 11.579068 0.484345 44 1 0 -0.934590 11.038099 4.903030 45 1 0 -0.171751 10.052247 6.171083 46 1 0 -0.414850 6.478784 3.655056 47 1 0 -2.190675 6.464221 3.610625 48 1 0 -1.282599 7.385433 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827367 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800152 0.000000 5 N 5.455168 3.839399 5.507792 2.827228 0.000000 6 N 5.986282 5.142287 6.079805 3.061828 1.348105 7 N 7.641768 5.256931 5.408985 4.439314 2.188829 8 N 2.555538 5.213777 7.459460 2.800422 4.383074 9 N 9.343930 12.639461 13.281378 9.058445 10.178737 10 C 7.259337 5.789159 5.979010 4.016503 2.082005 11 C 6.584704 3.952823 5.076404 3.765051 1.345234 12 C 4.072753 2.988174 5.802781 2.416311 1.449703 13 C 4.022292 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723111 3.831500 5.624927 2.927590 5.027262 16 C 1.734242 4.173363 7.185161 2.958234 4.271558 17 C 1.717015 6.252082 9.557054 5.015826 5.938758 18 C 2.539577 6.281785 8.832963 4.119064 5.354377 19 C 8.188857 11.525855 12.377450 8.029345 9.183778 20 C 3.984578 7.574916 9.556912 4.801914 6.066887 21 C 4.696790 8.644762 10.902452 6.119964 7.057045 22 C 6.071795 9.876901 11.717109 7.008682 7.967727 23 C 6.755482 10.156645 11.319573 6.809219 8.009531 24 C 6.293524 9.271220 10.032413 5.658098 7.154219 25 C 4.977551 7.949378 9.077952 4.520567 6.130650 26 C 5.240620 2.369373 3.620390 2.355542 2.962335 27 C 6.417440 3.621123 2.346331 2.650266 3.586674 28 C 7.575649 4.072362 1.343759 4.035953 4.584664 29 C 7.801417 3.615453 2.349474 4.946654 5.054651 30 C 6.868308 2.344365 3.607594 4.794837 4.630450 31 C 5.548485 1.353561 4.062746 3.678909 3.619709 32 H 8.064202 6.863280 6.602598 4.738598 3.123292 33 H 6.733489 3.333624 4.882853 4.252698 2.134318 34 H 4.167517 4.768584 5.749077 0.974407 3.205783 35 H 2.834131 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155174 10.634942 6.079568 6.864223 37 H 4.417864 8.635897 11.407946 6.615301 7.303326 38 H 6.771310 10.731416 12.759046 8.029155 8.816443 39 H 7.120636 9.729508 9.896727 5.847928 7.484429 40 H 4.918396 7.346397 8.080673 3.671994 5.632056 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833875 4.506055 2.588907 5.989595 6.017003 43 H 7.290969 2.556563 4.508561 5.760934 5.360591 44 H 4.095628 2.295632 6.137425 3.359446 2.079209 45 H 3.531156 3.836341 6.740427 2.706482 2.047883 46 H 4.207337 4.672723 5.545347 2.581724 5.135352 47 H 3.480940 4.401449 6.594064 3.918221 5.940726 48 H 4.619041 3.528791 4.881744 3.306434 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478170 6.439991 0.000000 9 N 9.221695 11.335919 7.628718 0.000000 10 C 1.319548 1.359518 5.765810 10.028854 0.000000 11 C 2.201706 1.320549 5.659900 11.372588 2.088753 12 C 2.435184 3.602513 3.347866 10.005274 3.474669 13 C 3.281581 4.363147 2.970030 10.017033 4.256037 14 C 4.614915 5.856615 2.477575 10.049217 5.711660 15 C 5.708344 6.852551 3.164756 10.351306 6.721959 16 C 4.746391 6.426388 1.301641 8.885747 6.005532 17 C 6.095579 8.072915 2.308068 7.753232 7.412722 18 C 5.300144 7.400033 1.381214 6.860128 6.607789 19 C 8.295158 10.461078 6.488171 1.157900 9.184230 20 C 5.688500 7.914063 2.466488 5.385958 6.922271 21 C 6.605513 8.850458 3.731730 4.830875 7.803721 22 C 7.327042 9.581299 4.877035 3.508206 8.423881 23 C 7.238118 9.459962 5.082548 2.596100 8.242269 24 C 6.410980 8.588808 4.250776 3.508679 7.410125 25 C 5.580276 7.773336 2.869360 4.832234 6.705495 26 C 3.969619 4.256903 4.434582 11.373160 4.567136 27 C 4.312668 4.309180 5.217368 11.586839 4.640875 28 C 5.377026 4.839425 6.565846 12.915730 5.455316 29 C 6.069538 5.299614 7.224102 13.979021 6.134899 30 C 5.831250 5.253274 6.684089 13.810296 6.078595 31 C 4.848588 4.749850 5.348263 12.569628 5.342709 32 H 2.099577 2.151986 6.398134 9.764656 1.080719 33 H 3.230004 2.150677 6.133201 12.301243 3.149908 34 H 3.211042 4.971270 1.980660 8.182128 4.332999 35 H 5.108513 6.102236 3.321219 10.943793 6.143110 36 H 6.971885 8.971965 3.350852 7.706126 8.278070 37 H 6.975612 9.170262 4.068833 5.637080 8.198646 38 H 8.161102 10.398724 5.836391 3.487354 9.230233 39 H 6.662935 8.735039 4.893383 3.488284 7.541044 40 H 5.157625 7.243275 2.520721 5.648094 6.253257 41 H 4.111621 4.389528 4.986050 10.811001 4.449068 42 H 7.006141 6.006453 8.299225 14.989425 6.942930 43 H 6.628003 5.931854 7.431491 14.702413 6.852202 44 H 3.263929 3.971580 4.035153 10.905873 4.128779 45 H 2.520536 4.196359 2.732936 9.136622 3.755408 46 H 5.582467 6.869950 2.968763 9.613733 6.583302 47 H 6.623251 7.853285 3.464874 10.531749 7.699151 48 H 6.029779 6.830697 4.169724 11.309424 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956822 2.518864 1.506650 2.483361 17 C 7.216142 4.762584 4.810855 3.914174 4.677964 18 C 6.679937 4.355454 4.268884 3.669824 4.344523 19 C 10.412404 8.933008 8.937476 8.922831 9.255390 20 C 7.406594 5.333716 5.287481 4.936683 5.475799 21 C 8.395570 6.366459 6.524366 6.143405 6.765579 22 C 9.282166 7.446354 7.594297 7.342911 7.879943 23 C 9.283181 7.636340 7.628856 7.537185 7.918824 24 C 8.400502 6.804224 6.608353 6.600207 6.859820 25 C 7.416342 5.607113 5.351340 5.237281 5.549141 26 C 3.205053 2.506499 1.523988 2.531164 3.006682 27 C 3.591347 3.568493 2.536906 3.623828 3.675712 28 C 4.220115 4.698522 3.806954 4.769013 4.684298 29 C 4.521516 5.054151 4.348047 5.121370 5.137969 30 C 4.215626 4.367803 3.843125 4.414513 4.680408 31 C 3.560056 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536850 4.810824 5.839705 34 H 4.344987 2.644027 1.931055 2.511133 3.073748 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138846 5.719245 5.868836 4.950113 5.679093 37 H 8.631052 6.513473 6.807150 6.304109 7.042809 38 H 10.121046 8.305992 8.554358 8.274365 8.861077 39 H 8.655322 7.268854 6.957663 7.080555 7.202553 40 H 6.863019 5.126743 4.639476 4.612943 4.771917 41 H 3.903433 3.820202 2.739498 3.875165 3.819333 42 H 5.345157 6.099150 5.430978 6.173195 6.107123 43 H 4.869471 5.044342 4.688180 5.085113 5.397610 44 H 2.736871 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188677 46 H 6.000137 4.197924 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939267 3.765081 2.455089 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759129 10.320602 6.778020 27 C 4.886954 7.253012 6.586175 10.598135 7.418830 28 C 6.137007 8.538146 7.936203 11.945575 8.800208 29 C 6.574822 8.974275 8.560965 12.969358 9.574442 30 C 5.854365 8.178980 7.946970 12.751148 9.092722 31 C 4.506404 6.813601 6.585582 11.491132 7.752203 32 H 6.800956 8.037814 7.141592 9.013330 7.249236 33 H 5.688450 7.594454 7.199037 11.309678 8.077193 34 H 2.491259 4.247044 3.231133 7.128118 3.831411 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735067 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776132 4.027192 2.685654 4.597741 2.150615 41 H 4.925264 7.181245 6.338300 9.865980 6.985616 42 H 7.639988 10.041025 9.639103 13.994543 10.647898 43 H 6.488038 8.719372 8.630781 13.625215 9.850585 44 H 3.343499 5.070250 4.941658 9.816808 6.063077 45 H 2.571177 3.923006 3.505250 8.052811 4.428913 46 H 2.756832 4.791367 4.174457 8.554532 5.069088 47 H 2.695187 4.494782 4.396065 9.427270 5.581511 48 H 3.437663 5.711765 5.399373 10.229841 6.521312 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087103 9.049368 7.956407 6.741343 27 C 8.739948 9.658228 9.424158 8.217693 7.125139 28 C 10.121846 11.044147 10.792495 9.567733 8.495601 29 C 10.855155 11.876521 11.753645 10.587230 9.434985 30 C 10.305353 11.424059 11.462448 10.392187 9.154367 31 C 8.942296 10.082113 10.176088 9.154729 7.887654 32 H 8.048627 8.503686 8.213295 7.426161 6.909753 33 H 9.089034 10.063272 10.127693 9.232973 8.166701 34 H 5.156344 6.042672 5.873916 4.757745 3.575210 35 H 6.798049 8.069637 8.394676 7.545851 6.169770 36 H 2.924919 4.245388 5.261084 5.279705 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131638 8.763879 7.502326 6.511008 42 H 11.934483 12.946267 12.797307 11.611539 10.479496 43 H 11.012992 12.183746 12.307876 11.286786 10.016961 44 H 7.009454 8.170189 8.489750 7.732942 6.498163 45 H 5.364064 6.455496 6.741285 6.028901 4.846363 46 H 6.425904 7.411596 7.280946 6.125796 4.894362 47 H 6.780941 7.934580 8.076255 7.110956 5.798687 48 H 7.825977 8.926862 8.916392 7.805798 6.523921 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248029 7.018905 7.073676 33 H 3.043394 3.535420 3.903457 3.882110 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065673 36 H 7.287446 8.326985 9.605656 10.008377 9.166597 37 H 8.326546 9.166705 10.530603 11.147779 10.474269 38 H 10.060945 10.677071 12.063198 12.864149 12.365070 39 H 8.193284 8.272396 9.574386 10.688345 10.633551 40 H 5.932017 6.200024 7.550990 8.542359 8.354833 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347711 3.694712 4.801072 5.517393 5.290659 47 H 4.007777 4.731274 5.657181 5.990693 5.435996 48 H 2.667941 3.178248 3.939111 4.281683 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961662 4.921655 0.000000 35 H 2.796336 7.125308 4.721917 3.516440 0.000000 36 H 7.805343 8.858851 8.519232 5.287655 5.201736 37 H 9.092711 8.513566 9.254370 5.685302 6.805145 38 H 11.009551 9.271959 10.903646 7.066650 8.938742 39 H 9.468683 7.461725 9.518589 5.038143 8.088732 40 H 7.144362 6.516245 7.579600 2.784545 5.628419 41 H 3.371822 5.125753 4.123367 3.185477 4.516189 42 H 3.388289 7.777643 4.644114 6.937029 6.028224 43 H 2.134511 7.867187 3.944002 6.556891 4.533772 44 H 2.798985 5.164916 2.695695 3.630441 2.580867 45 H 4.098877 4.603509 3.799223 2.525207 3.094377 46 H 4.288898 7.318327 6.175756 2.625888 3.062902 47 H 4.442380 8.544992 6.759645 3.896203 2.514974 48 H 3.112248 7.776649 5.646729 3.726855 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305005 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867469 10.173471 7.452290 5.538358 42 H 11.070585 12.230868 13.938223 11.673682 9.567555 43 H 9.655069 11.096167 13.091512 11.582434 9.261769 44 H 5.956406 7.008730 8.972739 8.261435 6.070522 45 H 4.828869 5.473633 7.276912 6.600817 4.537973 46 H 5.804512 6.861500 8.438865 6.353957 4.009639 47 H 5.388484 6.969281 8.867967 7.527726 5.133092 48 H 6.710679 8.105676 9.918607 8.071400 5.681058 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505840 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523198 6.480491 6.127450 4.755514 4.377114 47 H 4.896287 6.911276 6.020663 4.916138 4.848292 48 H 3.518210 5.184322 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994513178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2271 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2042 1008. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 0.000000052 -0.000003041 -0.000001258 2 9 -0.000001030 -0.000001312 -0.000000239 3 9 0.000001086 0.000003004 0.000000956 4 8 0.000000446 0.000000892 0.000000261 5 7 -0.000002053 0.000000632 0.000000993 6 7 -0.000002173 0.000001465 0.000001168 7 7 -0.000002885 0.000002231 0.000001872 8 7 0.000000579 -0.000000890 -0.000000680 9 7 0.000001261 0.000001220 0.000000137 10 6 -0.000002682 0.000002330 0.000001648 11 6 -0.000002578 0.000001279 0.000001320 12 6 -0.000001404 -0.000000234 0.000000302 13 6 -0.000000086 -0.000000062 0.000000034 14 6 0.000000532 -0.000001123 -0.000000634 15 6 0.000001899 -0.000000872 -0.000000923 16 6 0.000000559 -0.000001613 -0.000000714 17 6 0.000000068 -0.000002695 -0.000001163 18 6 0.000000395 -0.000001515 -0.000000879 19 6 0.000001056 0.000000794 -0.000000085 20 6 0.000000638 -0.000000986 -0.000000558 21 6 0.000000179 -0.000001492 -0.000000540 22 6 0.000000453 -0.000000955 -0.000000536 23 6 0.000000979 0.000000148 -0.000000178 24 6 0.000001358 0.000000672 0.000000003 25 6 0.000001308 0.000000079 -0.000000346 26 6 -0.000000057 0.000000444 0.000000208 27 6 0.000000539 0.000001531 0.000000505 28 6 0.000000578 0.000001952 0.000000579 29 6 0.000000077 0.000001259 0.000000530 30 6 -0.000000411 0.000000128 0.000000194 31 6 -0.000000398 -0.000000259 -0.000000076 32 1 -0.000002886 0.000002994 0.000002092 33 1 -0.000002669 0.000000876 0.000001097 34 1 0.000000504 0.000000579 0.000000077 35 1 0.000000139 -0.000001779 -0.000000782 36 1 0.000000013 -0.000003399 -0.000001432 37 1 -0.000000312 -0.000002333 -0.000000916 38 1 0.000000003 -0.000001334 -0.000000595 39 1 0.000001827 0.000001563 0.000000106 40 1 0.000001529 0.000000550 -0.000000225 41 1 0.000000912 0.000002089 0.000000626 42 1 0.000000166 0.000001587 0.000000628 43 1 -0.000000791 -0.000000439 0.000000055 44 1 -0.000001901 -0.000000924 0.000000169 45 1 -0.000001522 -0.000000597 0.000000179 46 1 0.000002330 -0.000000187 -0.000000752 47 1 0.000002360 -0.000001652 -0.000001381 48 1 0.000002012 -0.000000605 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 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 0.000000212 RMS 0.000000054 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 3.41D-11 DEPred=-2.45D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.58886477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 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0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.758717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946487 6.664008 2 9 0 -2.012780 10.802634 2.890075 3 9 0 2.348985 9.531870 -0.058558 4 8 0 1.107085 8.410632 4.440551 5 7 0 1.134656 11.169474 5.058023 6 7 0 2.181913 10.899853 5.862972 7 7 0 2.704163 12.552646 4.414242 8 7 0 -0.482827 7.355910 6.490461 9 7 0 3.712398 4.226366 12.040540 10 6 0 3.095870 11.753433 5.441916 11 6 0 1.464720 12.150897 4.199233 12 6 0 -0.086661 10.392490 5.137520 13 6 0 -0.045093 9.172597 4.181970 14 6 0 -1.330092 8.307368 4.365551 15 6 0 -1.303024 7.078770 3.446434 16 6 0 -1.462950 7.860277 5.798189 17 6 0 -2.194784 7.255426 8.035222 18 6 0 -0.875933 7.013129 7.769414 19 6 0 2.938014 4.699522 11.321384 20 6 0 0.107560 6.424891 8.696864 21 6 0 -0.142883 6.373040 10.074339 22 6 0 0.779674 5.805143 10.938680 23 6 0 1.975808 5.286790 10.428246 24 6 0 2.242411 5.340799 9.055912 25 6 0 1.310246 5.907782 8.199579 26 6 0 0.060307 9.664763 2.743497 27 6 0 1.174491 9.354242 1.964875 28 6 0 1.264604 9.844116 0.671037 29 6 0 0.284936 10.642521 0.103254 30 6 0 -0.831515 10.958390 0.871066 31 6 0 -0.921437 10.467672 2.162821 32 1 0 4.075748 11.805724 5.894751 33 1 0 0.778450 12.534928 3.456783 34 1 0 0.975856 7.977024 5.303239 35 1 0 -2.195563 8.927408 4.118241 36 1 0 -2.751338 7.050668 8.937683 37 1 0 -1.056926 6.793932 10.479185 38 1 0 0.584570 5.768122 12.004352 39 1 0 3.171450 4.937906 8.668715 40 1 0 1.505891 5.947167 7.134304 41 1 0 1.965222 8.737802 2.372429 42 1 0 0.398071 11.004611 -0.911443 43 1 0 -1.631134 11.579068 0.484350 44 1 0 -0.934601 11.038084 4.903033 45 1 0 -0.171752 10.052238 6.171084 46 1 0 -0.414826 6.478773 3.655063 47 1 0 -2.190651 6.464204 3.610613 48 1 0 -1.282565 7.385416 2.398263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827349 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661093 4.226015 4.800153 0.000000 5 N 5.455147 3.839390 5.507789 2.827233 0.000000 6 N 5.986270 5.142277 6.079787 3.061823 1.348105 7 N 7.641746 5.256917 5.408991 4.439328 2.188829 8 N 2.555538 5.213775 7.459465 2.800427 4.383082 9 N 9.343928 12.639461 13.281395 9.058453 10.178755 10 C 7.259322 5.789146 5.978996 4.016506 2.082005 11 C 6.584678 3.952811 5.076417 3.765066 1.345234 12 C 4.072731 2.988170 5.802781 2.416311 1.449703 13 C 4.022283 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723123 3.831508 5.624930 2.927584 5.027262 16 C 1.734242 4.173357 7.185163 2.958235 4.271556 17 C 1.717015 6.252067 9.557056 5.015825 5.938742 18 C 2.539576 6.281777 8.832967 4.119066 5.354373 19 C 8.188856 11.525854 12.377465 8.029353 9.183795 20 C 3.984578 7.574911 9.556920 4.801918 6.066891 21 C 4.696791 8.644736 10.902441 6.119948 7.057004 22 C 6.071796 9.876880 11.717102 7.008670 7.967697 23 C 6.755481 10.156643 11.319586 6.809226 8.009545 24 C 6.293521 9.271237 10.032448 5.658127 7.154278 25 C 4.977548 7.949397 9.077985 4.520600 6.130711 26 C 5.240612 2.369372 3.620390 2.355542 2.962332 27 C 6.417436 3.621123 2.346331 2.650267 3.586672 28 C 7.575644 4.072362 1.343759 4.035954 4.584660 29 C 7.801409 3.615453 2.349474 4.946655 5.054645 30 C 6.868296 2.344365 3.607594 4.794837 4.630442 31 C 5.548472 1.353561 4.062746 3.678909 3.619702 32 H 8.064191 6.863267 6.602576 4.738598 3.123291 33 H 6.733458 3.333611 4.882884 4.252719 2.134318 34 H 4.167515 4.768582 5.749078 0.974407 3.205790 35 H 2.834129 2.249061 6.201930 3.358337 4.123155 36 H 2.452945 7.155157 10.634943 6.079566 6.864203 37 H 4.417867 8.635852 11.407917 6.615268 7.303246 38 H 6.771313 10.731383 12.759027 8.029133 8.816388 39 H 7.120632 9.729540 9.896780 5.847974 7.484522 40 H 4.918389 7.346434 8.080729 3.672059 5.632163 41 H 6.582737 4.511761 2.586023 2.262867 3.716892 42 H 8.833867 4.506055 2.588907 5.989596 6.016997 43 H 7.290954 2.556563 4.508560 5.760934 5.360582 44 H 4.095597 2.295627 6.137426 3.359446 2.079208 45 H 3.531135 3.836339 6.740426 2.706481 2.047883 46 H 4.207345 4.672733 5.545362 2.581721 5.135355 47 H 3.480962 4.401453 6.594065 3.918219 5.940726 48 H 4.619054 3.528806 4.881740 3.306423 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.440005 0.000000 9 N 9.221722 11.335956 7.628718 0.000000 10 C 1.319548 1.359518 5.765824 10.028893 0.000000 11 C 2.201706 1.320549 5.659910 11.372614 2.088753 12 C 2.435185 3.602513 3.347868 10.005280 3.474669 13 C 3.281576 4.363152 2.970033 10.017039 4.256035 14 C 4.614913 5.856618 2.477575 10.049216 5.711661 15 C 5.708337 6.852556 3.164748 10.351296 6.721956 16 C 4.746393 6.426389 1.301641 8.885746 6.005534 17 C 6.095571 8.072900 2.308068 7.753230 7.412713 18 C 5.300147 7.400035 1.381214 6.860127 6.607794 19 C 8.295183 10.461112 6.488171 1.157900 9.184266 20 C 5.688511 7.914075 2.466489 5.385958 6.922286 21 C 6.605476 8.850418 3.731725 4.830875 7.803684 22 C 7.327015 9.581271 4.877031 3.508206 8.423855 23 C 7.238140 9.459990 5.082547 2.596100 8.242299 24 C 6.411053 8.588891 4.250780 3.508679 7.410211 25 C 5.580350 7.773416 2.869366 4.832234 6.705579 26 C 3.969607 4.256904 4.434584 11.373168 4.567127 27 C 4.312653 4.309186 5.217372 11.586851 4.640865 28 C 5.377009 4.839427 6.565850 12.915743 5.455301 29 C 6.069521 5.299609 7.224104 13.979032 6.134882 30 C 5.831235 5.253263 6.684090 13.810302 6.078579 31 C 4.848575 4.749841 5.348263 12.569633 5.342696 32 H 2.099577 2.151985 6.398150 9.764703 1.080719 33 H 3.230004 2.150677 6.133209 12.301266 3.149908 34 H 3.211044 4.971286 1.980665 8.182135 4.333008 35 H 5.108515 6.102236 3.321220 10.943794 6.143110 36 H 6.971875 8.971944 3.350852 7.706121 8.278057 37 H 6.975535 9.170175 4.068823 5.637081 8.198564 38 H 8.161048 10.398664 5.836386 3.487353 9.230176 39 H 6.663046 8.735168 4.893390 3.488283 7.541177 40 H 5.157750 7.243408 2.520732 5.648095 6.253394 41 H 4.111607 4.389542 4.986057 10.811016 4.449062 42 H 7.006123 6.006446 8.299228 14.989437 6.942911 43 H 6.627989 5.931839 7.431491 14.702418 6.852185 44 H 3.263932 3.971576 4.035151 10.905876 4.128779 45 H 2.520540 4.196358 2.732938 9.136625 3.755410 46 H 5.582460 6.869962 2.968750 9.613717 6.583302 47 H 6.623248 7.853289 3.464870 10.531741 7.699150 48 H 6.029766 6.830698 4.169717 11.309410 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339178 1.550144 0.000000 14 C 4.755140 2.547507 1.559982 0.000000 15 C 5.826971 3.914084 2.550983 1.534589 0.000000 16 C 5.434827 2.956816 2.518863 1.506650 2.483361 17 C 7.216122 4.762565 4.810849 3.914174 4.677972 18 C 6.679934 4.355445 4.268882 3.669823 4.344522 19 C 10.412427 8.933013 8.937481 8.922830 9.255380 20 C 7.406600 5.333713 5.287482 4.936683 5.475794 21 C 8.395528 6.366421 6.524346 6.143399 6.765582 22 C 9.282135 7.446324 7.594282 7.342906 7.879943 23 C 9.283199 7.636343 7.628860 7.537184 7.918815 24 C 8.400570 6.804260 6.608378 6.600212 6.859803 25 C 7.416409 5.607153 5.351368 5.237286 5.549124 26 C 3.205059 2.506498 1.523988 2.531164 3.006685 27 C 3.591360 3.568493 2.536906 3.623828 3.675714 28 C 4.220125 4.698522 3.806954 4.769012 4.684302 29 C 4.521518 5.054150 4.348047 5.121370 5.137975 30 C 4.215622 4.367801 3.843124 4.414513 4.680416 31 C 3.560052 3.090524 2.553852 3.112223 3.643889 32 H 3.132314 4.460524 5.181535 6.618161 7.567664 33 H 1.081516 2.857155 3.536862 4.810828 5.839718 34 H 4.345002 2.644028 1.931056 2.511132 3.073740 35 H 4.878024 2.762764 2.165340 1.093001 2.159957 36 H 8.138821 5.719224 5.868829 4.950113 5.679103 37 H 8.630967 6.513403 6.807112 6.304096 7.042818 38 H 10.120987 8.305945 8.554332 8.274357 8.861082 39 H 8.655428 7.268914 6.957703 7.080563 7.202529 40 H 6.863135 5.126819 4.639529 4.612954 4.771888 41 H 3.903452 3.820203 2.739499 3.875165 3.819333 42 H 5.345158 6.099148 5.430978 6.173194 6.107130 43 H 4.869462 5.044339 4.688179 5.085112 5.397618 44 H 2.736865 1.091228 2.188881 2.811069 4.234807 45 H 3.312192 1.091452 2.178620 2.765189 4.188676 46 H 6.000151 4.197923 2.769660 2.164779 1.091978 47 H 6.785771 4.710589 3.502179 2.169734 1.092029 48 H 5.787994 4.239836 2.811931 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715920 3.024384 2.501949 3.721251 1.401016 22 C 5.973071 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539876 4.939261 3.765080 2.455089 2.421107 25 C 4.155661 3.758775 2.487209 3.722256 1.400410 26 C 3.861040 6.236400 5.759127 10.320609 6.778022 27 C 4.886955 7.253011 6.586177 10.598146 7.418836 28 C 6.137008 8.538144 7.936205 11.945587 8.800213 29 C 6.574821 8.974270 8.560964 12.969368 9.574445 30 C 5.854363 8.178972 7.946966 12.751154 9.092722 31 C 4.506401 6.813592 6.585577 11.491136 7.752202 32 H 6.800960 8.037810 7.141601 9.013374 7.249256 33 H 5.688447 7.594430 7.199030 11.309697 8.077196 34 H 2.491261 4.247045 3.231135 7.128124 3.831415 35 H 2.120783 4.258904 4.328621 9.803770 5.703575 36 H 3.488815 1.079868 2.209843 6.601413 2.936476 37 H 4.818056 2.735078 2.724640 4.588616 2.160761 38 H 6.861917 5.068617 4.649496 2.673397 3.405636 39 H 6.185291 5.879513 4.636442 2.673570 3.405780 40 H 3.776137 4.027181 2.685652 4.597742 2.150615 41 H 4.925267 7.181247 6.338305 9.865994 6.985624 42 H 7.639987 10.041020 9.639102 13.994553 10.647901 43 H 6.488034 8.719361 8.630776 13.625219 9.850583 44 H 3.343489 5.070224 4.941645 9.816810 6.063069 45 H 2.571174 3.922986 3.505240 8.052813 4.428907 46 H 2.756829 4.791371 4.174451 8.554517 5.069078 47 H 2.695191 4.494798 4.396070 9.427263 5.581511 48 H 3.437663 5.711773 5.399371 10.229829 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038530 9.087089 9.049373 7.956433 6.741371 27 C 8.739934 9.658218 9.424167 8.217724 7.125170 28 C 10.121832 11.044137 10.792505 9.567764 8.495631 29 C 10.855138 11.876508 11.753653 10.587258 9.435013 30 C 10.305332 11.424042 11.462452 10.392211 9.154391 31 C 8.942274 10.082096 10.176091 9.154751 7.887677 32 H 8.048594 8.503664 8.213333 7.426259 6.909845 33 H 9.088991 10.063239 10.127708 9.233034 8.166761 34 H 5.156329 6.042661 5.873922 4.757772 3.575243 35 H 6.798043 8.069632 8.394677 7.545858 6.169778 36 H 2.924928 4.245394 5.261079 5.279693 4.283392 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328002 9.131631 8.763891 7.502360 6.511043 42 H 11.934466 12.946254 12.797315 11.611568 10.479525 43 H 11.012970 12.183728 12.307878 11.286808 10.016983 44 H 7.009412 8.170156 8.489750 7.732973 6.498196 45 H 5.364021 6.455462 6.741286 6.028936 4.846403 46 H 6.425903 7.411592 7.280932 6.125771 4.894336 47 H 6.780959 7.934592 8.076249 7.110932 5.798662 48 H 7.825977 8.926859 8.916381 7.805780 6.523904 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535149 5.465435 6.248009 7.018883 7.073656 33 H 3.043411 3.535449 3.903485 3.882127 3.429781 34 H 3.199839 3.616748 5.002670 5.884054 5.639086 35 H 2.742729 4.021995 4.969540 5.021414 4.065668 36 H 7.287440 8.326983 9.605654 10.008371 9.166587 37 H 8.326509 9.166673 10.530570 11.147743 10.474229 38 H 10.060919 10.677049 12.063176 12.864123 12.365041 39 H 8.193326 8.272445 9.574435 10.688391 10.633592 40 H 5.932067 6.200080 7.551044 8.542409 8.354878 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745805 3.989532 4.916488 4.968059 4.034072 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347721 3.694725 4.801086 5.517409 5.290674 47 H 4.007777 4.731275 5.657181 5.990695 5.435998 48 H 2.667942 3.178243 3.939110 4.281688 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378835 0.000000 33 H 2.972794 4.165044 0.000000 34 H 4.434555 4.961670 4.921672 0.000000 35 H 2.796333 7.125309 4.721915 3.516440 0.000000 36 H 7.805332 8.858843 8.519201 5.287655 5.201736 37 H 9.092669 8.513486 9.254284 5.685273 6.805132 38 H 11.009522 9.271904 10.903586 7.066631 8.938735 39 H 9.468722 7.461874 9.518688 5.038184 8.088743 40 H 7.144406 6.516391 7.579705 2.784611 5.628431 41 H 3.371823 5.125741 4.123399 3.185479 4.516187 42 H 3.388289 7.777619 4.644131 6.937030 6.028219 43 H 2.134511 7.867166 3.943998 6.556891 4.533767 44 H 2.798983 5.164917 2.695686 3.630441 2.580868 45 H 4.098877 4.603513 3.799219 2.525207 3.094385 46 H 4.288911 7.318324 6.175778 2.625878 3.062902 47 H 4.442382 8.544991 6.759653 3.896199 2.514972 48 H 3.112257 7.776635 5.646744 3.726841 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305032 0.000000 38 H 4.709317 2.464332 0.000000 39 H 6.294086 4.960020 4.302055 0.000000 40 H 4.753303 4.298054 4.959663 2.479336 0.000000 41 H 8.258022 8.867441 10.173453 7.452343 5.538419 42 H 11.070579 12.230831 13.938198 11.673729 9.567604 43 H 9.655056 11.096124 13.091482 11.582473 9.261811 44 H 5.956377 7.008657 8.972688 8.261488 6.070586 45 H 4.828846 5.473557 7.276859 6.600874 4.538049 46 H 5.804518 6.861506 8.438866 6.353924 4.009599 47 H 5.388504 6.969313 8.867989 7.527689 5.133044 48 H 6.710690 8.105681 9.918608 8.071376 5.681033 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965338 4.505838 0.000000 45 H 4.552382 7.168954 6.066297 1.778141 0.000000 46 H 3.523207 6.480508 6.127466 4.755514 4.377110 47 H 4.896287 6.911278 6.020666 4.916135 4.848293 48 H 3.518200 5.184328 4.622908 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993712960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000027 0.000011 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2596 2479. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000113 -0.000003002 -0.000001239 2 9 -0.000001085 -0.000001309 -0.000000363 3 9 0.000000926 0.000003033 0.000001070 4 8 0.000000401 0.000001127 0.000000142 5 7 -0.000002101 0.000000667 0.000000816 6 7 -0.000002069 0.000001389 0.000001223 7 7 -0.000003097 0.000001942 0.000001416 8 7 0.000000724 -0.000001019 -0.000000506 9 7 0.000001438 0.000001128 0.000000264 10 6 -0.000002641 0.000002477 0.000002093 11 6 -0.000002576 0.000001535 0.000001244 12 6 -0.000001360 0.000000136 0.000000372 13 6 0.000000076 -0.000000431 0.000000092 14 6 0.000000396 -0.000001067 -0.000000662 15 6 0.000001757 -0.000000997 -0.000001056 16 6 0.000000399 -0.000001452 -0.000000885 17 6 0.000000430 -0.000002733 -0.000001245 18 6 0.000000491 -0.000001631 -0.000000530 19 6 0.000000934 0.000000840 -0.000000135 20 6 0.000000486 -0.000000901 -0.000000798 21 6 0.000000171 -0.000001521 -0.000000692 22 6 -0.000000054 -0.000000816 -0.000000372 23 6 0.000001217 0.000000044 -0.000000220 24 6 0.000001448 0.000000776 -0.000000354 25 6 0.000001176 0.000000213 -0.000000242 26 6 0.000000239 0.000000423 0.000000142 27 6 0.000000341 0.000001582 0.000000620 28 6 0.000000888 0.000001857 0.000000400 29 6 0.000000066 0.000001218 0.000000613 30 6 -0.000000547 0.000000197 0.000000166 31 6 -0.000000439 -0.000000241 -0.000000033 32 1 -0.000002857 0.000002964 0.000002122 33 1 -0.000002586 0.000000791 0.000001228 34 1 0.000000536 0.000000530 0.000000163 35 1 0.000000184 -0.000001842 -0.000000709 36 1 -0.000000078 -0.000003389 -0.000001441 37 1 -0.000000291 -0.000002440 -0.000000860 38 1 -0.000000036 -0.000001386 -0.000000540 39 1 0.000001911 0.000001584 0.000000095 40 1 0.000001636 0.000000552 -0.000000178 41 1 0.000000895 0.000002082 0.000000639 42 1 0.000000181 0.000001603 0.000000572 43 1 -0.000000814 -0.000000414 0.000000040 44 1 -0.000001829 -0.000001019 0.000000303 45 1 -0.000001560 -0.000000659 0.000000162 46 1 0.000002362 -0.000000195 -0.000000731 47 1 0.000002427 -0.000001621 -0.000001377 48 1 0.000001997 -0.000000603 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001292 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 0.000000083 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= 8.19D-12 DEPred=-2.76D-11 R=-2.97D-01 Trust test=-2.97D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.11843894D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114449D-03 Quartic linear search produced a step of -0.58572. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 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1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 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2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A60 2.08671 -0.00000 0.00000 -0.00000 0.00000 2.08671 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 0.00000 -0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.053433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963127 7.946489 6.664013 2 9 0 -2.012780 10.802638 2.890071 3 9 0 2.348982 9.531854 -0.058558 4 8 0 1.107081 8.410634 4.440554 5 7 0 1.134661 11.169474 5.058022 6 7 0 2.181912 10.899855 5.862981 7 7 0 2.704181 12.552629 4.414235 8 7 0 -0.482829 7.355917 6.490465 9 7 0 3.712406 4.226369 12.040533 10 6 0 3.095876 11.753426 5.441921 11 6 0 1.464737 12.150886 4.199223 12 6 0 -0.086660 10.392497 5.137519 13 6 0 -0.045096 9.172600 4.181972 14 6 0 -1.330098 8.307376 4.365556 15 6 0 -1.303037 7.078778 3.446438 16 6 0 -1.462954 7.860284 5.798194 17 6 0 -2.194786 7.255427 8.035225 18 6 0 -0.875934 7.013132 7.769417 19 6 0 2.938019 4.699525 11.321379 20 6 0 0.107560 6.424894 8.696865 21 6 0 -0.142899 6.373004 10.074335 22 6 0 0.779659 5.805108 10.938675 23 6 0 1.975812 5.286793 10.428243 24 6 0 2.242431 5.340841 9.055914 25 6 0 1.310263 5.907822 8.199582 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174488 9.354236 1.964876 28 6 0 1.264602 9.844106 0.671036 29 6 0 0.284936 10.642511 0.103251 30 6 0 -0.831514 10.958385 0.871061 31 6 0 -0.921438 10.467671 2.162818 32 1 0 4.075751 11.805716 5.894761 33 1 0 0.778473 12.534912 3.456765 34 1 0 0.975851 7.977027 5.303243 35 1 0 -2.195567 8.927419 4.118248 36 1 0 -2.751341 7.050667 8.937685 37 1 0 -1.056957 6.793864 10.479180 38 1 0 0.584542 5.768057 12.004343 39 1 0 3.171483 4.937977 8.668718 40 1 0 1.505922 5.947236 7.134311 41 1 0 1.965217 8.737795 2.372432 42 1 0 0.398072 11.004597 -0.911447 43 1 0 -1.631132 11.579064 0.484343 44 1 0 -0.934597 11.038093 4.903031 45 1 0 -0.171753 10.052245 6.171084 46 1 0 -0.414837 6.478781 3.655059 47 1 0 -2.190662 6.464212 3.610624 48 1 0 -1.282586 7.385425 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827358 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661094 4.226016 4.800152 0.000000 5 N 5.455154 3.839397 5.507791 2.827229 0.000000 6 N 5.986272 5.142284 6.079799 3.061826 1.348105 7 N 7.641754 5.256926 5.408985 4.439318 2.188829 8 N 2.555538 5.213777 7.459461 2.800424 4.383080 9 N 9.343929 12.639463 13.281382 9.058448 10.178750 10 C 7.259325 5.789155 5.979005 4.016503 2.082005 11 C 6.584689 3.952819 5.076408 3.765055 1.345234 12 C 4.072739 2.988174 5.802782 2.416311 1.449702 13 C 4.022286 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840072 15 C 3.723119 3.831503 5.624928 2.927589 5.027263 16 C 1.734242 4.173360 7.185161 2.958234 4.271557 17 C 1.717015 6.252076 9.557054 5.015824 5.938747 18 C 2.539577 6.281783 8.832963 4.119064 5.354375 19 C 8.188856 11.525857 12.377453 8.029348 9.183790 20 C 3.984578 7.574916 9.556914 4.801915 6.066890 21 C 4.696790 8.644753 10.902446 6.119957 7.057030 22 C 6.071795 9.876895 11.717105 7.008676 7.967718 23 C 6.755482 10.156646 11.319576 6.809222 8.009541 24 C 6.293523 9.271228 10.032425 5.658109 7.154248 25 C 4.977550 7.949387 9.077963 4.520580 6.130678 26 C 5.240615 2.369373 3.620390 2.355542 2.962334 27 C 6.417438 3.621123 2.346331 2.650266 3.586674 28 C 7.575647 4.072362 1.343759 4.035953 4.584663 29 C 7.801413 3.615453 2.349474 4.946654 5.054649 30 C 6.868303 2.344365 3.607594 4.794837 4.630447 31 C 5.548479 1.353561 4.062746 3.678909 3.619707 32 H 8.064192 6.863275 6.602589 4.738597 3.123292 33 H 6.733472 3.333619 4.882863 4.252704 2.134318 34 H 4.167515 4.768584 5.749077 0.974407 3.205787 35 H 2.834130 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155166 10.634941 6.079566 6.864209 37 H 4.417865 8.635882 11.407933 6.615286 7.303294 38 H 6.771311 10.731405 12.759036 8.029145 8.816423 39 H 7.120635 9.729522 9.896745 5.847946 7.484473 40 H 4.918394 7.346412 8.080693 3.672020 5.632103 41 H 6.582736 4.511761 2.586023 2.262866 3.716892 42 H 8.833871 4.506055 2.588907 5.989595 6.017001 43 H 7.290962 2.556563 4.508561 5.760934 5.360589 44 H 4.095609 2.295632 6.137427 3.359446 2.079209 45 H 3.531141 3.836341 6.740426 2.706481 2.047883 46 H 4.207345 4.672726 5.545350 2.581722 5.135353 47 H 3.480953 4.401452 6.594065 3.918220 5.940726 48 H 4.619048 3.528796 4.881745 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439998 0.000000 9 N 9.221713 11.335941 7.628717 0.000000 10 C 1.319548 1.359518 5.765818 10.028877 0.000000 11 C 2.201706 1.320549 5.659906 11.372605 2.088753 12 C 2.435184 3.602513 3.347869 10.005280 3.474669 13 C 3.281580 4.363148 2.970032 10.017036 4.256036 14 C 4.614915 5.856615 2.477575 10.049216 5.711661 15 C 5.708343 6.852552 3.164751 10.351298 6.721958 16 C 4.746392 6.426387 1.301641 8.885746 6.005532 17 C 6.095571 8.072905 2.308068 7.753231 7.412714 18 C 5.300145 7.400033 1.381214 6.860127 6.607791 19 C 8.295174 10.461098 6.488171 1.157900 9.184251 20 C 5.688507 7.914069 2.466488 5.385958 6.922279 21 C 6.605500 8.850444 3.731728 4.830875 7.803708 22 C 7.327034 9.581291 4.877034 3.508206 8.423874 23 C 7.238133 9.459978 5.082547 2.596100 8.242287 24 C 6.411016 8.588846 4.250777 3.508679 7.410166 25 C 5.580311 7.773372 2.869362 4.832234 6.705534 26 C 3.969615 4.256902 4.434583 11.373163 4.567132 27 C 4.312663 4.309180 5.217369 11.586843 4.640871 28 C 5.377021 4.839424 6.565847 12.915734 5.455310 29 C 6.069532 5.299611 7.224103 13.979025 6.134893 30 C 5.831245 5.253269 6.684089 13.810299 6.078589 31 C 4.848584 4.749846 5.348263 12.569631 5.342705 32 H 2.099577 2.151986 6.398143 9.764683 1.080719 33 H 3.230004 2.150677 6.133206 12.301257 3.149908 34 H 3.211045 4.971276 1.980662 8.182130 4.333004 35 H 5.108514 6.102236 3.321220 10.943793 6.143109 36 H 6.971875 8.971951 3.350852 7.706124 8.278059 37 H 6.975581 9.170228 4.068830 5.637080 8.198613 38 H 8.161083 10.398703 5.836389 3.487354 9.230213 39 H 6.662988 8.735097 4.893385 3.488283 7.541106 40 H 5.157682 7.243332 2.520724 5.648094 6.253318 41 H 4.111617 4.389531 4.986052 10.811005 4.449065 42 H 7.006135 6.006449 8.299226 14.989429 6.942923 43 H 6.627999 5.931848 7.431491 14.702416 6.852196 44 H 3.263930 3.971579 4.035154 10.905878 4.128779 45 H 2.520537 4.196359 2.732940 9.136628 3.755409 46 H 5.582465 6.869952 2.968756 9.613723 6.583301 47 H 6.623250 7.853286 3.464869 10.531739 7.699150 48 H 6.029776 6.830698 4.169720 11.309415 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216130 4.762573 4.810851 3.914174 4.677969 18 C 6.679936 4.355450 4.268883 3.669823 4.344523 19 C 10.412418 8.933014 8.937479 8.922830 9.255383 20 C 7.406598 5.333717 5.287481 4.936683 5.475795 21 C 8.395555 6.366446 6.524358 6.143402 6.765579 22 C 9.282157 7.446345 7.594292 7.342909 7.879941 23 C 9.283193 7.636345 7.628858 7.537184 7.918817 24 C 8.400534 6.804242 6.608364 6.600208 6.859810 25 C 7.416372 5.607132 5.351352 5.237282 5.549131 26 C 3.205055 2.506499 1.523988 2.531164 3.006683 27 C 3.591351 3.568494 2.536906 3.623828 3.675713 28 C 4.220118 4.698523 3.806954 4.769013 4.684300 29 C 4.521516 5.054151 4.348047 5.121370 5.137971 30 C 4.215624 4.367803 3.843125 4.414513 4.680411 31 C 3.560054 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181537 6.618161 7.567667 33 H 1.081516 2.857155 3.536854 4.810825 5.839708 34 H 4.344993 2.644028 1.931056 2.511132 3.073745 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138831 5.719232 5.868831 4.950113 5.679100 37 H 8.631019 6.513446 6.807135 6.304104 7.042812 38 H 10.121025 8.305976 8.554347 8.274362 8.861077 39 H 8.655370 7.268882 6.957680 7.080557 7.202539 40 H 6.863069 5.126777 4.639498 4.612946 4.771902 41 H 3.903439 3.820202 2.739498 3.875165 3.819333 42 H 5.345156 6.099150 5.430978 6.173195 6.107126 43 H 4.869468 5.044342 4.688180 5.085113 5.397613 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000140 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455089 2.421107 25 C 4.155659 3.758779 2.487210 3.722256 1.400410 26 C 3.861040 6.236403 5.759128 10.320605 6.778021 27 C 4.886954 7.253010 6.586175 10.598139 7.418831 28 C 6.137007 8.538144 7.936203 11.945579 8.800209 29 C 6.574822 8.974273 8.560964 12.969361 9.574442 30 C 5.854364 8.178976 7.946968 12.751151 9.092722 31 C 4.506403 6.813597 6.585580 11.491134 7.752203 32 H 6.800957 8.037807 7.141595 9.013355 7.249246 33 H 5.688448 7.594441 7.199034 11.309690 8.077196 34 H 2.491259 4.247043 3.231132 7.128120 3.831412 35 H 2.120782 4.258904 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735070 2.724640 4.588615 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636443 2.673570 3.405780 40 H 3.776133 4.027188 2.685653 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865984 6.985618 42 H 7.639987 10.041023 9.639102 13.994546 10.647898 43 H 6.488036 8.719367 8.630779 13.625217 9.850585 44 H 3.343494 5.070235 4.941652 9.816813 6.063075 45 H 2.571175 3.922993 3.505246 8.052816 4.428913 46 H 2.756832 4.791372 4.174456 8.554523 5.069083 47 H 2.695188 4.494790 4.396065 9.427261 5.581507 48 H 3.437663 5.711770 5.399372 10.229834 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038541 9.087097 9.049370 7.956417 6.741354 27 C 8.739942 9.658223 9.424161 8.217705 7.125150 28 C 10.121840 11.044142 10.792498 9.567744 8.495612 29 C 10.855148 11.876515 11.753648 10.587240 9.434996 30 C 10.305346 11.424053 11.462450 10.392197 9.154376 31 C 8.942288 10.082108 10.176090 9.154738 7.887663 32 H 8.048615 8.503680 8.213316 7.426208 6.909795 33 H 9.089019 10.063262 10.127703 9.233001 8.166727 34 H 5.156337 6.042666 5.873918 4.757756 3.575223 35 H 6.798047 8.069635 8.394676 7.545854 6.169773 36 H 2.924922 4.245390 5.261082 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328007 9.131633 8.763882 7.502338 6.511020 42 H 11.934476 12.946261 12.797309 11.611549 10.479506 43 H 11.012985 12.183740 12.307878 11.286795 10.016970 44 H 7.009439 8.170178 8.489753 7.732958 6.498179 45 H 5.364049 6.455485 6.741289 6.028919 4.846382 46 H 6.425904 7.411593 7.280938 6.125782 4.894349 47 H 6.780945 7.934580 8.076246 7.110939 5.798671 48 H 7.825976 8.926860 8.916385 7.805788 6.523912 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465444 6.248022 7.018897 7.073669 33 H 3.043399 3.535429 3.903466 3.882115 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287442 8.326983 9.605654 10.008374 9.166592 37 H 8.326531 9.166692 10.530589 11.147765 10.474254 38 H 10.060935 10.677061 12.063188 12.864138 12.365059 39 H 8.193300 8.272414 9.574404 10.688362 10.633567 40 H 5.932037 6.200045 7.551010 8.542378 8.354850 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989533 4.916489 4.968061 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694715 4.801075 5.517397 5.290663 47 H 4.007778 4.731275 5.657182 5.990695 5.435998 48 H 2.667943 3.178248 3.939112 4.281685 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961666 4.921662 0.000000 35 H 2.796335 7.125308 4.721915 3.516439 0.000000 36 H 7.805337 8.858841 8.519215 5.287653 5.201736 37 H 9.092695 8.513533 9.254337 5.685289 6.805141 38 H 11.009540 9.271939 10.903625 7.066641 8.938740 39 H 9.468699 7.461794 9.518633 5.038160 8.088736 40 H 7.144379 6.516310 7.579644 2.784572 5.628423 41 H 3.371822 5.125748 4.123377 3.185477 4.516188 42 H 3.388289 7.777634 4.644119 6.937029 6.028223 43 H 2.134511 7.867180 3.944000 6.556891 4.533770 44 H 2.798986 5.164917 2.695693 3.630442 2.580867 45 H 4.098878 4.603510 3.799222 2.525207 3.094380 46 H 4.288901 7.318325 6.175762 2.625883 3.062902 47 H 4.442382 8.544991 6.759648 3.896200 2.514974 48 H 3.112251 7.776646 5.646734 3.726851 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305014 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753315 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867456 10.173462 7.452310 5.538381 42 H 11.070581 12.230853 13.938212 11.673699 9.567573 43 H 9.655063 11.096151 13.091502 11.582450 9.261785 44 H 5.956389 7.008702 8.972721 8.261460 6.070550 45 H 4.828854 5.473603 7.276893 6.600845 4.538007 46 H 5.804519 6.861503 8.438864 6.353939 4.009619 47 H 5.388495 6.969292 8.867971 7.527703 5.133066 48 H 6.710686 8.105678 9.918606 8.071387 5.681045 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965340 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523199 6.480495 6.127454 4.755514 4.377112 47 H 4.896287 6.911278 6.020665 4.916137 4.848291 48 H 3.518209 5.184325 4.622899 4.442626 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994339470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= 0.000002 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000022 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3059 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2348 1315. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 0.000000032 -0.000003026 -0.000001291 2 9 -0.000001007 -0.000001315 -0.000000267 3 9 0.000001093 0.000002998 0.000000933 4 8 0.000000440 0.000000876 0.000000196 5 7 -0.000002020 0.000000769 0.000000905 6 7 -0.000002112 0.000001394 0.000001165 7 7 -0.000002965 0.000002270 0.000001818 8 7 0.000000587 -0.000000850 -0.000000531 9 7 0.000001281 0.000001232 0.000000159 10 6 -0.000002676 0.000002277 0.000001749 11 6 -0.000002605 0.000001237 0.000001299 12 6 -0.000001494 -0.000000272 0.000000330 13 6 -0.000000088 0.000000009 -0.000000002 14 6 0.000000537 -0.000001130 -0.000000635 15 6 0.000001920 -0.000000858 -0.000000919 16 6 0.000000506 -0.000001599 -0.000000814 17 6 0.000000168 -0.000002783 -0.000001220 18 6 0.000000445 -0.000001561 -0.000000736 19 6 0.000001084 0.000000759 -0.000000061 20 6 0.000000629 -0.000000975 -0.000000615 21 6 0.000000183 -0.000001502 -0.000000694 22 6 0.000000377 -0.000000969 -0.000000505 23 6 0.000000988 0.000000153 -0.000000193 24 6 0.000001399 0.000000713 -0.000000049 25 6 0.000001165 0.000000156 -0.000000286 26 6 0.000000007 0.000000410 0.000000198 27 6 0.000000510 0.000001541 0.000000502 28 6 0.000000565 0.000001925 0.000000670 29 6 0.000000123 0.000001245 0.000000483 30 6 -0.000000427 0.000000154 0.000000183 31 6 -0.000000435 -0.000000250 0.000000037 32 1 -0.000002873 0.000003001 0.000002088 33 1 -0.000002634 0.000000853 0.000001131 34 1 0.000000511 0.000000572 0.000000100 35 1 0.000000129 -0.000001775 -0.000000779 36 1 -0.000000002 -0.000003404 -0.000001443 37 1 -0.000000312 -0.000002367 -0.000000902 38 1 0.000000009 -0.000001361 -0.000000583 39 1 0.000001848 0.000001582 0.000000121 40 1 0.000001557 0.000000561 -0.000000212 41 1 0.000000901 0.000002091 0.000000612 42 1 0.000000158 0.000001593 0.000000623 43 1 -0.000000795 -0.000000427 0.000000048 44 1 -0.000001878 -0.000000917 0.000000160 45 1 -0.000001502 -0.000000581 0.000000186 46 1 0.000002322 -0.000000191 -0.000000749 47 1 0.000002342 -0.000001654 -0.000001382 48 1 0.000002013 -0.000000601 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000026 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.18D-11 DEPred=-3.05D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.74422392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08671 0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12099 0.00000 0.00000 -0.00000 -0.00000 3.12098 D3 0.00719 0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 -0.00001 -0.00001 1.23393 D6 -0.88609 -0.00000 0.00000 -0.00001 -0.00001 -0.88611 D7 -2.98416 0.00000 0.00000 -0.00001 -0.00001 -2.98417 D8 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 0.00000 0.00000 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0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.464557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.946451 6.663997 2 9 0 -2.012775 10.802649 2.890082 3 9 0 2.348974 9.531859 -0.058564 4 8 0 1.107077 8.410620 4.440544 5 7 0 1.134671 11.169459 5.058026 6 7 0 2.181927 10.899827 5.862974 7 7 0 2.704188 12.552620 4.414247 8 7 0 -0.482830 7.355918 6.490462 9 7 0 3.712415 4.226415 12.040550 10 6 0 3.095890 11.753402 5.441919 11 6 0 1.464742 12.150882 4.199238 12 6 0 -0.086652 10.392485 5.137524 13 6 0 -0.045096 9.172593 4.181969 14 6 0 -1.330101 8.307374 4.365552 15 6 0 -1.303048 7.078781 3.446426 16 6 0 -1.462957 7.860274 5.798188 17 6 0 -2.194796 7.255393 8.035211 18 6 0 -0.875939 7.013120 7.769410 19 6 0 2.938026 4.699560 11.321391 20 6 0 0.107559 6.424894 8.696862 21 6 0 -0.142899 6.373017 10.074333 22 6 0 0.779662 5.805132 10.938678 23 6 0 1.975816 5.286816 10.428250 24 6 0 2.242433 5.340851 9.055920 25 6 0 1.310263 5.907822 8.199583 26 6 0 0.060304 9.664763 2.743498 27 6 0 1.174484 9.354236 1.964872 28 6 0 1.264597 9.844112 0.671035 29 6 0 0.284934 10.642526 0.103257 30 6 0 -0.831513 10.958401 0.871071 31 6 0 -0.921436 10.467681 2.162825 32 1 0 4.075768 11.805684 5.894753 33 1 0 0.778474 12.534919 3.456790 34 1 0 0.975851 7.977016 5.303235 35 1 0 -2.195568 8.927423 4.118250 36 1 0 -2.751354 7.050618 8.937665 37 1 0 -1.056958 6.793878 10.479175 38 1 0 0.584546 5.768090 12.004347 39 1 0 3.171486 4.937987 8.668727 40 1 0 1.505920 5.947226 7.134312 41 1 0 1.965210 8.737788 2.372422 42 1 0 0.398069 11.004617 -0.911440 43 1 0 -1.631129 11.579086 0.484358 44 1 0 -0.934587 11.038086 4.903041 45 1 0 -0.171743 10.052229 6.171086 46 1 0 -0.414852 6.478778 3.655044 47 1 0 -2.190677 6.464219 3.610610 48 1 0 -1.282597 7.385434 2.398257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827369 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661100 4.226016 4.800151 0.000000 5 N 5.455178 3.839394 5.507790 2.827232 0.000000 6 N 5.986298 5.142281 6.079790 3.061823 1.348105 7 N 7.641777 5.256921 5.408993 4.439327 2.188829 8 N 2.555538 5.213773 7.459462 2.800423 4.383067 9 N 9.343928 12.639450 13.281388 9.058446 10.178716 10 C 7.259351 5.789151 5.979000 4.016506 2.082005 11 C 6.584710 3.952815 5.076418 3.765065 1.345234 12 C 4.072760 2.988173 5.802782 2.416311 1.449703 13 C 4.022295 2.863182 4.882905 1.405336 2.479274 14 C 2.842521 2.978162 5.882836 2.440517 3.840072 15 C 3.723105 3.831504 5.624928 2.927588 5.027263 16 C 1.734242 4.173362 7.185162 2.958235 4.271559 17 C 1.717015 6.252080 9.557056 5.015829 5.938762 18 C 2.539576 6.281780 8.832965 4.119066 5.354372 19 C 8.188856 11.525845 12.377458 8.029346 9.183759 20 C 3.984578 7.574909 9.556917 4.801916 6.066876 21 C 4.696790 8.644741 10.902446 6.119955 7.057010 22 C 6.071795 9.876881 11.717105 7.008674 7.967691 23 C 6.755481 10.156635 11.319580 6.809220 8.009514 24 C 6.293522 9.271223 10.032433 5.658110 7.154227 25 C 4.977549 7.949385 9.077971 4.520582 6.130664 26 C 5.240622 2.369373 3.620390 2.355542 2.962333 27 C 6.417441 3.621123 2.346331 2.650266 3.586673 28 C 7.575650 4.072362 1.343759 4.035953 4.584661 29 C 7.801417 3.615453 2.349474 4.946654 5.054646 30 C 6.868308 2.344365 3.607594 4.794837 4.630444 31 C 5.548486 1.353561 4.062746 3.678909 3.619704 32 H 8.064219 6.863271 6.602581 4.738598 3.123291 33 H 6.733489 3.333615 4.882883 4.252716 2.134318 34 H 4.167522 4.768584 5.749077 0.974407 3.205782 35 H 2.834131 2.249062 6.201933 3.358337 4.123154 36 H 2.452945 7.155173 10.634944 6.079572 6.864229 37 H 4.417865 8.635865 11.407929 6.615283 7.303273 38 H 6.771312 10.731388 12.759035 8.029142 8.816393 39 H 7.120634 9.729520 9.896757 5.847948 7.484452 40 H 4.918393 7.346417 8.080705 3.672026 5.632096 41 H 6.582739 4.511761 2.586023 2.262865 3.716892 42 H 8.833875 4.506055 2.588907 5.989595 6.016999 43 H 7.290969 2.556563 4.508561 5.760934 5.360585 44 H 4.095631 2.295632 6.137427 3.359446 2.079209 45 H 3.531168 3.836342 6.740426 2.706481 2.047883 46 H 4.207330 4.672727 5.545351 2.581722 5.135354 47 H 3.480931 4.401452 6.594064 3.918220 5.940726 48 H 4.619036 3.528797 4.881743 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439990 0.000000 9 N 9.221674 11.335903 7.628718 0.000000 10 C 1.319548 1.359518 5.765809 10.028837 0.000000 11 C 2.201706 1.320549 5.659896 11.372571 2.088753 12 C 2.435184 3.602513 3.347856 10.005253 3.474669 13 C 3.281577 4.363152 2.970027 10.017028 4.256036 14 C 4.614914 5.856618 2.477576 10.049218 5.711661 15 C 5.708340 6.852557 3.164762 10.351320 6.721959 16 C 4.746395 6.426391 1.301641 8.885746 6.005536 17 C 6.095590 8.072920 2.308068 7.753230 7.412733 18 C 5.300145 7.400033 1.381214 6.860127 6.607792 19 C 8.295138 10.461065 6.488171 1.157900 9.184215 20 C 5.688494 7.914058 2.466489 5.385958 6.922267 21 C 6.605481 8.850423 3.731726 4.830875 7.803689 22 C 7.327008 9.581263 4.877032 3.508206 8.423847 23 C 7.238102 9.459951 5.082548 2.596100 8.242257 24 C 6.410989 8.588827 4.250779 3.508679 7.410142 25 C 5.580292 7.773361 2.869366 4.832234 6.705519 26 C 3.969609 4.256906 4.434581 11.373158 4.567130 27 C 4.312655 4.309187 5.217369 11.586843 4.640868 28 C 5.377012 4.839429 6.565847 12.915735 5.455305 29 C 6.069524 5.299612 7.224102 13.979022 6.134887 30 C 5.831239 5.253267 6.684087 13.810292 6.078583 31 C 4.848578 4.749844 5.348260 12.569623 5.342700 32 H 2.099577 2.151986 6.398134 9.764639 1.080719 33 H 3.230004 2.150677 6.133197 12.301227 3.149908 34 H 3.211036 4.971277 1.980662 8.182127 4.333000 35 H 5.108513 6.102236 3.321219 10.943791 6.143109 36 H 6.971901 8.971972 3.350852 7.706122 8.278084 37 H 6.975565 9.170206 4.068825 5.637080 8.198596 38 H 8.161055 10.398670 5.836387 3.487353 9.230182 39 H 6.662959 8.735079 4.893389 3.488284 7.541080 40 H 5.157669 7.243330 2.520731 5.648095 6.253309 41 H 4.111609 4.389542 4.986053 10.811008 4.449064 42 H 7.006126 6.006450 8.299226 14.989428 6.942916 43 H 6.627993 5.931843 7.431489 14.702408 6.852189 44 H 3.263931 3.971576 4.035140 10.905848 4.128779 45 H 2.520540 4.196358 2.732923 9.136596 3.755410 46 H 5.582463 6.869960 2.968770 9.613749 6.583304 47 H 6.623249 7.853290 3.464884 10.531769 7.699152 48 H 6.029771 6.830701 4.169729 11.309436 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339178 1.550144 0.000000 14 C 4.755140 2.547507 1.559982 0.000000 15 C 5.826971 3.914085 2.550983 1.534589 0.000000 16 C 5.434830 2.956820 2.518864 1.506650 2.483361 17 C 7.216143 4.762584 4.810856 3.914174 4.677964 18 C 6.679933 4.355445 4.268882 3.669824 4.344528 19 C 10.412388 8.932988 8.937471 8.922832 9.255402 20 C 7.406586 5.333703 5.287478 4.936684 5.475807 21 C 8.395533 6.366426 6.524351 6.143401 6.765589 22 C 9.282130 7.446321 7.594283 7.342908 7.879955 23 C 9.283167 7.636322 7.628851 7.537186 7.918835 24 C 8.400516 6.804224 6.608361 6.600213 6.859829 25 C 7.416362 5.607119 5.351351 5.237287 5.549148 26 C 3.205060 2.506499 1.523988 2.531164 3.006683 27 C 3.591361 3.568493 2.536906 3.623828 3.675713 28 C 4.220126 4.698522 3.806954 4.769013 4.684299 29 C 4.521521 5.054151 4.348047 5.121370 5.137971 30 C 4.215625 4.367802 3.843125 4.414513 4.680411 31 C 3.560055 3.090526 2.553853 3.112224 3.643885 32 H 3.132314 4.460524 5.181537 6.618161 7.567667 33 H 1.081516 2.857154 3.536861 4.810828 5.839716 34 H 4.344994 2.644023 1.931055 2.511135 3.073751 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138848 5.719247 5.868838 4.950113 5.679092 37 H 8.630995 6.513425 6.807125 6.304099 7.042818 38 H 10.120993 8.305949 8.554337 8.274360 8.861091 39 H 8.655354 7.268866 6.957679 7.080564 7.202561 40 H 6.863068 5.126771 4.639502 4.612955 4.771920 41 H 3.903451 3.820202 2.739498 3.875164 3.819333 42 H 5.345161 6.099149 5.430978 6.173195 6.107126 43 H 4.869466 5.044341 4.688180 5.085113 5.397613 44 H 2.736866 1.091228 2.188882 2.811070 4.234807 45 H 3.312192 1.091452 2.178620 2.765188 4.188677 46 H 6.000148 4.197923 2.769659 2.164778 1.091979 47 H 6.785772 4.710590 3.502179 2.169734 1.092029 48 H 5.787995 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721251 1.401016 22 C 5.973072 4.402360 3.774189 2.455055 2.421067 23 C 6.315483 5.195761 4.264042 1.438200 2.789858 24 C 5.539876 4.939263 3.765081 2.455089 2.421107 25 C 4.155661 3.758777 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759128 10.320600 6.778019 27 C 4.886955 7.253013 6.586176 10.598139 7.418832 28 C 6.137008 8.538147 7.936205 11.945580 8.800211 29 C 6.574822 8.974276 8.560965 12.969359 9.574442 30 C 5.854365 8.178980 7.946968 12.751145 9.092720 31 C 4.506404 6.813601 6.585579 11.491127 7.752200 32 H 6.800961 8.037829 7.141597 9.013316 7.249236 33 H 5.688450 7.594450 7.199030 11.309662 8.077184 34 H 2.491263 4.247049 3.231136 7.128117 3.831413 35 H 2.120782 4.258904 4.328620 9.803767 5.703572 36 H 3.488815 1.079868 2.209844 6.601414 2.936477 37 H 4.818058 2.735075 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405637 39 H 6.185291 5.879515 4.636442 2.673570 3.405780 40 H 3.776138 4.027185 2.685653 4.597742 2.150615 41 H 4.925265 7.181248 6.338303 9.865987 6.985620 42 H 7.639988 10.041025 9.639103 13.994545 10.647898 43 H 6.488037 8.719370 8.630778 13.625209 9.850582 44 H 3.343494 5.070245 4.941646 9.816785 6.063060 45 H 2.571177 3.923008 3.505240 8.052786 4.428895 46 H 2.756831 4.791366 4.174462 8.554548 5.069098 47 H 2.695189 4.494782 4.396072 9.427289 5.581523 48 H 3.437663 5.711765 5.399377 10.229853 6.521319 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038535 9.087090 9.049366 7.956417 6.741356 27 C 8.739939 9.658220 9.424161 8.217709 7.125155 28 C 10.121837 11.044140 10.792499 9.567749 8.495617 29 C 10.855142 11.876510 11.753646 10.587244 9.435000 30 C 10.305337 11.424044 11.462445 10.392197 9.154379 31 C 8.942279 10.082097 10.176083 9.154737 7.887664 32 H 8.048598 8.503654 8.213285 7.426181 6.909779 33 H 9.088996 10.063234 10.127679 9.232986 8.166719 34 H 5.156335 6.042664 5.873916 4.757756 3.575225 35 H 6.798042 8.069630 8.394675 7.545856 6.169775 36 H 2.924926 4.245392 5.261081 5.279696 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145395 1.083807 41 H 8.328007 9.131634 8.763885 7.502344 6.511027 42 H 11.934470 12.946256 12.797308 11.611554 10.479512 43 H 11.012974 12.183729 12.307871 11.286794 10.016972 44 H 7.009416 8.170151 8.489728 7.732939 6.498166 45 H 5.364025 6.455457 6.741262 6.028896 4.846365 46 H 6.425918 7.411611 7.280961 6.125806 4.894370 47 H 6.780961 7.934601 8.076271 7.110965 5.798693 48 H 7.825985 8.926872 8.916402 7.805807 6.523929 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535152 5.465438 6.248014 7.018888 7.073661 33 H 3.043411 3.535447 3.903484 3.882128 3.429783 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065672 36 H 7.287447 8.326987 9.605657 10.008377 9.166597 37 H 8.326521 9.166686 10.530582 11.147755 10.474242 38 H 10.060925 10.677056 12.063183 12.864130 12.365047 39 H 8.193303 8.272421 9.574413 10.688369 10.633571 40 H 5.932044 6.200055 7.551021 8.542388 8.354858 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989533 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347714 3.694716 4.801076 5.517398 5.290664 47 H 4.007777 4.731274 5.657181 5.990694 5.435997 48 H 2.667942 3.178246 3.939111 4.281685 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972796 4.165044 0.000000 34 H 4.434555 4.961661 4.921665 0.000000 35 H 2.796336 7.125308 4.721915 3.516441 0.000000 36 H 7.805343 8.858869 8.519227 5.287660 5.201736 37 H 9.092682 8.513519 9.254310 5.685286 6.805132 38 H 11.009527 9.271910 10.903591 7.066638 8.938733 39 H 9.468701 7.461764 9.518622 5.038160 8.088740 40 H 7.144386 6.516300 7.579647 2.784577 5.628430 41 H 3.371822 5.125744 4.123397 3.185478 4.516188 42 H 3.388289 7.777624 4.644132 6.937030 6.028223 43 H 2.134511 7.867171 3.944002 6.556891 4.533771 44 H 2.798986 5.164917 2.695687 3.630437 2.580866 45 H 4.098878 4.603512 3.799219 2.525201 3.094381 46 H 4.288903 7.318326 6.175773 2.625891 3.062902 47 H 4.442382 8.544992 6.759653 3.896208 2.514974 48 H 3.112251 7.776642 5.646742 3.726855 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305026 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753308 4.298055 4.959663 2.479335 0.000000 41 H 8.258022 8.867453 10.173461 7.452318 5.538391 42 H 11.070585 12.230844 13.938204 11.673708 9.567584 43 H 9.655067 11.096137 13.091487 11.582453 9.261793 44 H 5.956403 7.008676 8.972690 8.261443 6.070544 45 H 4.828873 5.473580 7.276863 6.600823 4.537996 46 H 5.804510 6.861513 8.438882 6.353966 4.009641 47 H 5.388483 6.969303 8.867992 7.527731 5.133088 48 H 6.710679 8.105682 9.918618 8.071409 5.681064 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965340 4.505842 0.000000 45 H 4.552381 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480496 6.127456 4.755514 4.377113 47 H 4.896286 6.911277 6.020665 4.916136 4.848293 48 H 3.518207 5.184324 4.622900 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994528211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000087 -0.000003010 -0.000001282 2 9 -0.000000970 -0.000001353 -0.000000296 3 9 0.000001071 0.000003007 0.000000965 4 8 0.000000449 0.000000931 0.000000281 5 7 -0.000002182 0.000000861 0.000000820 6 7 -0.000002008 0.000001426 0.000001346 7 7 -0.000003086 0.000002100 0.000001643 8 7 0.000000641 -0.000001032 -0.000000605 9 7 0.000001291 0.000001181 0.000000141 10 6 -0.000002680 0.000002337 0.000001840 11 6 -0.000002514 0.000001294 0.000001226 12 6 -0.000001380 -0.000000281 0.000000278 13 6 -0.000000081 -0.000000024 0.000000058 14 6 0.000000578 -0.000001125 -0.000000629 15 6 0.000001883 -0.000000918 -0.000000944 16 6 0.000000305 -0.000001488 -0.000000819 17 6 0.000000254 -0.000002672 -0.000001177 18 6 0.000000451 -0.000001609 -0.000000669 19 6 0.000001184 0.000000740 0.000000057 20 6 0.000000575 -0.000000941 -0.000000649 21 6 0.000000199 -0.000001531 -0.000000727 22 6 0.000000208 -0.000000908 -0.000000478 23 6 0.000000951 0.000000161 -0.000000255 24 6 0.000001385 0.000000756 -0.000000218 25 6 0.000001210 0.000000177 -0.000000238 26 6 0.000000080 0.000000430 0.000000151 27 6 0.000000514 0.000001550 0.000000508 28 6 0.000000599 0.000001919 0.000000608 29 6 0.000000121 0.000001240 0.000000507 30 6 -0.000000450 0.000000131 0.000000182 31 6 -0.000000540 -0.000000227 0.000000058 32 1 -0.000002872 0.000002996 0.000002115 33 1 -0.000002589 0.000000834 0.000001170 34 1 0.000000518 0.000000560 0.000000101 35 1 0.000000132 -0.000001792 -0.000000781 36 1 -0.000000011 -0.000003399 -0.000001432 37 1 -0.000000321 -0.000002387 -0.000000885 38 1 -0.000000003 -0.000001390 -0.000000569 39 1 0.000001879 0.000001582 0.000000127 40 1 0.000001582 0.000000572 -0.000000215 41 1 0.000000893 0.000002113 0.000000623 42 1 0.000000168 0.000001592 0.000000608 43 1 -0.000000812 -0.000000432 0.000000049 44 1 -0.000001880 -0.000000930 0.000000172 45 1 -0.000001539 -0.000000613 0.000000203 46 1 0.000002323 -0.000000181 -0.000000760 47 1 0.000002371 -0.000001642 -0.000001372 48 1 0.000002016 -0.000000605 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001286 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 0.000000043 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 4.46D-11 DEPred=-7.46D-12 R=-5.97D+00 Trust test=-5.97D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.10258672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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 0.000156 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.850606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.946496 6.664018 2 9 0 -2.012781 10.802639 2.890067 3 9 0 2.348980 9.531843 -0.058558 4 8 0 1.107079 8.410638 4.440557 5 7 0 1.134663 11.169477 5.058020 6 7 0 2.181910 10.899860 5.862985 7 7 0 2.704191 12.552619 4.414227 8 7 0 -0.482831 7.355922 6.490468 9 7 0 3.712408 4.226364 12.040528 10 6 0 3.095880 11.753424 5.441922 11 6 0 1.464746 12.150880 4.199214 12 6 0 -0.086659 10.392503 5.137518 13 6 0 -0.045097 9.172604 4.181973 14 6 0 -1.330100 8.307381 4.365560 15 6 0 -1.303042 7.078782 3.446442 16 6 0 -1.462955 7.860290 5.798198 17 6 0 -2.194786 7.255431 8.035229 18 6 0 -0.875935 7.013135 7.769420 19 6 0 2.938021 4.699522 11.321376 20 6 0 0.107560 6.424895 8.696866 21 6 0 -0.142910 6.372978 10.074333 22 6 0 0.779648 5.805080 10.938671 23 6 0 1.975813 5.286791 10.428241 24 6 0 2.242443 5.340866 9.055915 25 6 0 1.310275 5.907849 8.199585 26 6 0 0.060304 9.664762 2.743498 27 6 0 1.174487 9.354233 1.964877 28 6 0 1.264601 9.844098 0.671035 29 6 0 0.284935 10.642502 0.103249 30 6 0 -0.831515 10.958379 0.871058 31 6 0 -0.921438 10.467670 2.162816 32 1 0 4.075753 11.805714 5.894766 33 1 0 0.778487 12.534903 3.456751 34 1 0 0.975848 7.977032 5.303246 35 1 0 -2.195568 8.927425 4.118253 36 1 0 -2.751342 7.050671 8.937689 37 1 0 -1.056978 6.793816 10.479178 38 1 0 0.584522 5.768008 12.004337 39 1 0 3.171505 4.938023 8.668720 40 1 0 1.505942 5.947283 7.134316 41 1 0 1.965215 8.737792 2.372434 42 1 0 0.398072 11.004586 -0.911451 43 1 0 -1.631132 11.579058 0.484338 44 1 0 -0.934595 11.038100 4.903028 45 1 0 -0.171754 10.052253 6.171083 46 1 0 -0.414842 6.478786 3.655062 47 1 0 -2.190667 6.464217 3.610631 48 1 0 -1.282594 7.385428 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827362 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661094 4.226017 4.800152 0.000000 5 N 5.455156 3.839400 5.507793 2.827227 0.000000 6 N 5.986271 5.142288 6.079807 3.061829 1.348105 7 N 7.641756 5.256931 5.408981 4.439310 2.188829 8 N 2.555538 5.213779 7.459459 2.800424 4.383080 9 N 9.343930 12.639466 13.281375 9.058446 10.178752 10 C 7.259325 5.789160 5.979010 4.016501 2.082005 11 C 6.584693 3.952824 5.076401 3.765048 1.345234 12 C 4.072742 2.988176 5.802782 2.416310 1.449702 13 C 4.022287 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440518 3.840071 15 C 3.723118 3.831500 5.624926 2.927591 5.027263 16 C 1.734242 4.173362 7.185160 2.958234 4.271557 17 C 1.717015 6.252080 9.557052 5.015823 5.938751 18 C 2.539577 6.281786 8.832961 4.119064 5.354378 19 C 8.188857 11.525860 12.377447 8.029346 9.183792 20 C 3.984578 7.574919 9.556910 4.801914 6.066893 21 C 4.696790 8.644766 10.902450 6.119964 7.057052 22 C 6.071795 9.876906 11.717107 7.008682 7.967737 23 C 6.755482 10.156649 11.319570 6.809220 8.009544 24 C 6.293524 9.271223 10.032410 5.658098 7.154232 25 C 4.977551 7.949380 9.077949 4.520567 6.130660 26 C 5.240617 2.369373 3.620390 2.355542 2.962335 27 C 6.417438 3.621123 2.346331 2.650266 3.586675 28 C 7.575648 4.072363 1.343759 4.035953 4.584665 29 C 7.801415 3.615453 2.349474 4.946654 5.054652 30 C 6.868305 2.344364 3.607595 4.794837 4.630451 31 C 5.548481 1.353561 4.062746 3.678909 3.619709 32 H 8.064190 6.863281 6.602598 4.738596 3.123292 33 H 6.733478 3.333624 4.882848 4.252694 2.134318 34 H 4.167514 4.768584 5.749076 0.974407 3.205786 35 H 2.834130 2.249062 6.201935 3.358338 4.123154 36 H 2.452943 7.155170 10.634940 6.079565 6.864213 37 H 4.417864 8.635903 11.407946 6.615300 7.303331 38 H 6.771310 10.731422 12.759044 8.029155 8.816453 39 H 7.120636 9.729510 9.896723 5.847929 7.484444 40 H 4.918397 7.346397 8.080670 3.671995 5.632066 41 H 6.582736 4.511761 2.586023 2.262865 3.716891 42 H 8.833873 4.506055 2.588907 5.989595 6.017004 43 H 7.290965 2.556563 4.508561 5.760934 5.360592 44 H 4.095614 2.295635 6.137427 3.359446 2.079210 45 H 3.531143 3.836342 6.740427 2.706480 2.047883 46 H 4.207345 4.672722 5.545344 2.581724 5.135352 47 H 3.480951 4.401450 6.594064 3.918221 5.940726 48 H 4.619047 3.528791 4.881745 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439996 0.000000 9 N 9.221714 11.335938 7.628717 0.000000 10 C 1.319547 1.359518 5.765817 10.028875 0.000000 11 C 2.201706 1.320548 5.659905 11.372605 2.088753 12 C 2.435184 3.602513 3.347872 10.005284 3.474669 13 C 3.281582 4.363145 2.970032 10.017036 4.256036 14 C 4.614916 5.856613 2.477575 10.049215 5.711660 15 C 5.708346 6.852548 3.164751 10.351296 6.721959 16 C 4.746391 6.426386 1.301641 8.885746 6.005531 17 C 6.095571 8.072908 2.308068 7.753232 7.412714 18 C 5.300145 7.400034 1.381214 6.860128 6.607791 19 C 8.295175 10.461095 6.488170 1.157901 9.184249 20 C 5.688508 7.914069 2.466488 5.385958 6.922278 21 C 6.605521 8.850466 3.731730 4.830875 7.803729 22 C 7.327053 9.581311 4.877035 3.508206 8.423893 23 C 7.238134 9.459976 5.082547 2.596100 8.242285 24 C 6.410997 8.588822 4.250774 3.508679 7.410141 25 C 5.580289 7.773346 2.869359 4.832234 6.705508 26 C 3.969620 4.256900 4.434583 11.373162 4.567135 27 C 4.312670 4.309175 5.217367 11.586839 4.640875 28 C 5.377029 4.839421 6.565846 12.915729 5.455316 29 C 6.069540 5.299611 7.224102 13.979021 6.134900 30 C 5.831252 5.253272 6.684090 13.810298 6.078596 31 C 4.848589 4.749848 5.348264 12.569631 5.342710 32 H 2.099577 2.151986 6.398140 9.764679 1.080719 33 H 3.230004 2.150677 6.133205 12.301257 3.149908 34 H 3.211047 4.971270 1.980661 8.182129 4.333002 35 H 5.108513 6.102235 3.321219 10.943793 6.143109 36 H 6.971875 8.971955 3.350852 7.706127 8.278060 37 H 6.975617 9.170269 4.068835 5.637080 8.198651 38 H 8.161113 10.398736 5.836392 3.487355 9.230245 39 H 6.662954 8.735054 4.893382 3.488283 7.541064 40 H 5.157639 7.243284 2.520719 5.648094 6.253269 41 H 4.111623 4.389523 4.986050 10.810999 4.449067 42 H 7.006143 6.006450 8.299225 14.989425 6.942930 43 H 6.628005 5.931853 7.431492 14.702417 6.852203 44 H 3.263929 3.971581 4.035157 10.905883 4.128780 45 H 2.520535 4.196360 2.732943 9.136634 3.755408 46 H 5.582468 6.869945 2.968757 9.613721 6.583300 47 H 6.623252 7.853282 3.464867 10.531735 7.699150 48 H 6.029782 6.830695 4.169720 11.309414 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547508 1.559983 0.000000 15 C 5.826963 3.914086 2.550984 1.534589 0.000000 16 C 5.434827 2.956820 2.518863 1.506650 2.483361 17 C 7.216135 4.762578 4.810852 3.914174 4.677967 18 C 6.679939 4.355455 4.268884 3.669823 4.344521 19 C 10.412419 8.933018 8.937479 8.922829 9.255381 20 C 7.406600 5.333722 5.287482 4.936683 5.475793 21 C 8.395578 6.366465 6.524368 6.143405 6.765575 22 C 9.282177 7.446362 7.594300 7.342911 7.879937 23 C 9.283193 7.636349 7.628858 7.537183 7.918815 24 C 8.400514 6.804232 6.608355 6.600205 6.859810 25 C 7.416351 5.607120 5.351342 5.237278 5.549133 26 C 3.205051 2.506499 1.523989 2.531164 3.006682 27 C 3.591344 3.568494 2.536906 3.623828 3.675712 28 C 4.220112 4.698523 3.806954 4.769013 4.684298 29 C 4.521514 5.054152 4.348048 5.121369 5.137968 30 C 4.215626 4.367804 3.843125 4.414513 4.680408 31 C 3.560055 3.090528 2.553854 3.112223 3.643882 32 H 3.132314 4.460523 5.181538 6.618161 7.567669 33 H 1.081516 2.857155 3.536848 4.810822 5.839702 34 H 4.344988 2.644029 1.931056 2.511132 3.073746 35 H 4.878024 2.762762 2.165341 1.093001 2.159957 36 H 8.138837 5.719237 5.868832 4.950113 5.679098 37 H 8.631059 6.513478 6.807152 6.304110 7.042807 38 H 10.121057 8.306000 8.554360 8.274365 8.861072 39 H 8.655335 7.268863 6.957665 7.080552 7.202542 40 H 6.863027 5.126750 4.639477 4.612940 4.771907 41 H 3.903430 3.820202 2.739497 3.875165 3.819333 42 H 5.345155 6.099151 5.430978 6.173194 6.107123 43 H 4.869471 5.044343 4.688180 5.085112 5.397609 44 H 2.736873 1.091228 2.188882 2.811072 4.234808 45 H 3.312195 1.091452 2.178620 2.765187 4.188676 46 H 6.000134 4.197923 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239839 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774189 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861040 6.236404 5.759129 10.320604 6.778021 27 C 4.886954 7.253010 6.586174 10.598135 7.418829 28 C 6.137007 8.538144 7.936202 11.945574 8.800207 29 C 6.574821 8.974274 8.560964 12.969358 9.574442 30 C 5.854365 8.178979 7.946970 12.751151 9.092723 31 C 4.506404 6.813599 6.585582 11.491135 7.752205 32 H 6.800954 8.037806 7.141593 9.013351 7.249244 33 H 5.688448 7.594448 7.199038 11.309691 8.077199 34 H 2.491258 4.247041 3.231131 7.128118 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735065 2.724641 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776130 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338298 9.865978 6.985614 42 H 7.639987 10.041024 9.639102 13.994542 10.647897 43 H 6.488037 8.719370 8.630782 13.625218 9.850587 44 H 3.343497 5.070242 4.941658 9.816818 6.063081 45 H 2.571175 3.922998 3.505252 8.052822 4.428919 46 H 2.756833 4.791372 4.174455 8.554521 5.069082 47 H 2.695187 4.494786 4.396061 9.427256 5.581503 48 H 3.437663 5.711768 5.399372 10.229833 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038550 9.087105 9.049369 7.956407 6.741343 27 C 8.739948 9.658228 9.424157 8.217692 7.125138 28 C 10.121846 11.044147 10.792494 9.567731 8.495599 29 C 10.855156 11.876522 11.753645 10.587229 9.434984 30 C 10.305356 11.424061 11.462450 10.392187 9.154367 31 C 8.942299 10.082117 10.176091 9.154730 7.887654 32 H 8.048635 8.503699 8.213312 7.426180 6.909767 33 H 9.089042 10.063282 10.127704 9.232983 8.166708 34 H 5.156343 6.042671 5.873916 4.757746 3.575211 35 H 6.798051 8.069638 8.394676 7.545850 6.169769 36 H 2.924918 4.245388 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131636 8.763877 7.502324 6.511006 42 H 11.934484 12.946268 12.797306 11.611538 10.479495 43 H 11.012996 12.183750 12.307879 11.286787 10.016962 44 H 7.009460 8.170197 8.489759 7.732950 6.498169 45 H 5.364071 6.455505 6.741296 6.028911 4.846371 46 H 6.425899 7.411589 7.280936 6.125784 4.894352 47 H 6.780934 7.934570 8.076242 7.110942 5.798675 48 H 7.825973 8.926857 8.916385 7.805789 6.523914 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535160 5.465450 6.248030 7.018905 7.073676 33 H 3.043390 3.535416 3.903453 3.882106 3.429773 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021419 4.065673 36 H 7.287443 8.326982 9.605654 10.008375 9.166595 37 H 8.326548 9.166706 10.530604 11.147781 10.474273 38 H 10.060947 10.677071 12.063198 12.864150 12.365073 39 H 8.193284 8.272395 9.574384 10.688343 10.633551 40 H 5.932016 6.200022 7.550988 8.542357 8.354831 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457216 4.471216 5.688319 6.113557 5.417252 46 H 3.347709 3.694711 4.801070 5.517391 5.290657 47 H 4.007778 4.731275 5.657181 5.990694 5.435996 48 H 2.667943 3.178249 3.939112 4.281683 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961664 4.921655 0.000000 35 H 2.796336 7.125308 4.721915 3.516439 0.000000 36 H 7.805340 8.858840 8.519224 5.287652 5.201735 37 H 9.092714 8.513571 9.254377 5.685301 6.805148 38 H 11.009554 9.271971 10.903657 7.066650 8.938744 39 H 9.468684 7.461747 9.518600 5.038144 8.088731 40 H 7.144361 6.516259 7.579605 2.784546 5.628416 41 H 3.371822 5.125753 4.123362 3.185477 4.516189 42 H 3.388288 7.777643 4.644111 6.937029 6.028224 43 H 2.134511 7.867188 3.944001 6.556891 4.533771 44 H 2.798987 5.164917 2.695698 3.630442 2.580867 45 H 4.098879 4.603509 3.799225 2.525208 3.094378 46 H 4.288897 7.318325 6.175752 2.625885 3.062902 47 H 4.442381 8.544992 6.759644 3.896200 2.514975 48 H 3.112248 7.776650 5.646726 3.726854 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305002 0.000000 38 H 4.709305 2.464329 0.000000 39 H 6.294104 4.960020 4.302057 0.000000 40 H 4.753324 4.298055 4.959663 2.479334 0.000000 41 H 8.258017 8.867468 10.173469 7.452288 5.538356 42 H 11.070582 12.230870 13.938224 11.673680 9.567553 43 H 9.655066 11.096171 13.091517 11.582434 9.261768 44 H 5.956395 7.008735 8.972747 8.261443 6.070527 45 H 4.828858 5.473638 7.276920 6.600828 4.537980 46 H 5.804518 6.861497 8.438858 6.353944 4.009628 47 H 5.388490 6.969277 8.867958 7.527710 5.133078 48 H 6.710683 8.105675 9.918603 8.071389 5.681050 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965341 4.505843 0.000000 45 H 4.552382 7.168956 6.066299 1.778141 0.000000 46 H 3.523196 6.480489 6.127449 4.755514 4.377113 47 H 4.896287 6.911277 6.020664 4.916138 4.848291 48 H 3.518212 5.184322 4.622894 4.442626 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994417289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000058 0.000005 0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3024 2459. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000057 -0.000003000 -0.000001336 2 9 -0.000000894 -0.000001351 -0.000000255 3 9 0.000001149 0.000002994 0.000000905 4 8 0.000000501 0.000000792 0.000000174 5 7 -0.000001792 0.000000714 0.000001054 6 7 -0.000002252 0.000001504 0.000001065 7 7 -0.000002889 0.000002494 0.000002046 8 7 0.000000576 -0.000000920 -0.000000180 9 7 0.000001200 0.000001290 0.000000099 10 6 -0.000002734 0.000002081 0.000001593 11 6 -0.000002630 0.000001049 0.000001321 12 6 -0.000001467 -0.000000389 0.000000290 13 6 -0.000000188 0.000000135 0.000000006 14 6 0.000000626 -0.000001123 -0.000000709 15 6 0.000001966 -0.000000780 -0.000000832 16 6 0.000000526 -0.000001712 -0.000000751 17 6 0.000000233 -0.000002824 -0.000001238 18 6 0.000000551 -0.000001518 -0.000001011 19 6 0.000001414 0.000000550 0.000000221 20 6 0.000000635 -0.000000978 -0.000000515 21 6 0.000000174 -0.000001458 -0.000000940 22 6 0.000000396 -0.000000949 -0.000000477 23 6 0.000000776 0.000000275 -0.000000335 24 6 0.000001396 0.000000680 -0.000000140 25 6 0.000001009 0.000000195 -0.000000235 26 6 -0.000000163 0.000000403 0.000000247 27 6 0.000000736 0.000001490 0.000000340 28 6 0.000000428 0.000001966 0.000000767 29 6 0.000000132 0.000001257 0.000000447 30 6 -0.000000312 0.000000106 0.000000170 31 6 -0.000000668 -0.000000128 0.000000066 32 1 -0.000002870 0.000003034 0.000002068 33 1 -0.000002692 0.000000895 0.000001028 34 1 0.000000452 0.000000557 0.000000124 35 1 0.000000095 -0.000001703 -0.000000833 36 1 0.000000035 -0.000003390 -0.000001437 37 1 -0.000000295 -0.000002337 -0.000000907 38 1 0.000000054 -0.000001367 -0.000000535 39 1 0.000001845 0.000001564 0.000000162 40 1 0.000001527 0.000000554 -0.000000193 41 1 0.000000906 0.000002086 0.000000624 42 1 0.000000149 0.000001583 0.000000655 43 1 -0.000000772 -0.000000447 0.000000065 44 1 -0.000001987 -0.000000853 0.000000063 45 1 -0.000001490 -0.000000573 0.000000233 46 1 0.000002346 -0.000000199 -0.000000745 47 1 0.000002305 -0.000001665 -0.000001370 48 1 0.000002014 -0.000000584 -0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003390 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000070 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 6.82D-12 DEPred=-1.85D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.67994800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000037 0.000004 NO Predicted change in Energy=-3.457319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946452 6.663995 2 9 0 -2.012776 10.802645 2.890083 3 9 0 2.348977 9.531869 -0.058563 4 8 0 1.107079 8.410619 4.440542 5 7 0 1.134667 11.169459 5.058027 6 7 0 2.181925 10.899826 5.862971 7 7 0 2.704178 12.552630 4.414254 8 7 0 -0.482829 7.355913 6.490460 9 7 0 3.712412 4.226412 12.040552 10 6 0 3.095885 11.753406 5.441919 11 6 0 1.464733 12.150888 4.199244 12 6 0 -0.086654 10.392482 5.137523 13 6 0 -0.045095 9.172591 4.181968 14 6 0 -1.330099 8.307370 4.365549 15 6 0 -1.303041 7.078776 3.446425 16 6 0 -1.462955 7.860270 5.798185 17 6 0 -2.194793 7.255395 8.035209 18 6 0 -0.875937 7.013119 7.769409 19 6 0 2.938024 4.699557 11.321393 20 6 0 0.107559 6.424892 8.696862 21 6 0 -0.142889 6.373039 10.074335 22 6 0 0.779671 5.805153 10.938680 23 6 0 1.975814 5.286814 10.428251 24 6 0 2.242421 5.340826 9.055918 25 6 0 1.310252 5.907797 8.199581 26 6 0 0.060305 9.664763 2.743497 27 6 0 1.174486 9.354239 1.964871 28 6 0 1.264599 9.844118 0.671035 29 6 0 0.284934 10.642531 0.103258 30 6 0 -0.831513 10.958403 0.871073 31 6 0 -0.921436 10.467680 2.162826 32 1 0 4.075764 11.805690 5.894752 33 1 0 0.778463 12.534927 3.456799 34 1 0 0.975852 7.977014 5.303233 35 1 0 -2.195566 8.927416 4.118245 36 1 0 -2.751351 7.050623 8.937665 37 1 0 -1.056938 6.793920 10.479178 38 1 0 0.584564 5.768130 12.004352 39 1 0 3.171466 4.937943 8.668724 40 1 0 1.505901 5.947184 7.134307 41 1 0 1.965214 8.737792 2.372421 42 1 0 0.398070 11.004624 -0.911438 43 1 0 -1.631130 11.579088 0.484361 44 1 0 -0.934590 11.038082 4.903039 45 1 0 -0.171745 10.052225 6.171086 46 1 0 -0.414845 6.478774 3.655046 47 1 0 -2.190670 6.464214 3.610604 48 1 0 -1.282585 7.385429 2.398255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827363 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661099 4.226016 4.800152 0.000000 5 N 5.455171 3.839392 5.507789 2.827233 0.000000 6 N 5.986294 5.142278 6.079784 3.061822 1.348105 7 N 7.641770 5.256919 5.408997 4.439332 2.188828 8 N 2.555538 5.213772 7.459465 2.800424 4.383069 9 N 9.343929 12.639450 13.281394 9.058449 10.178719 10 C 7.259346 5.789148 5.978997 4.016507 2.082005 11 C 6.584702 3.952813 5.076422 3.765070 1.345234 12 C 4.072754 2.988171 5.802781 2.416312 1.449703 13 C 4.022293 2.863182 4.882905 1.405336 2.479274 14 C 2.842521 2.978162 5.882836 2.440516 3.840072 15 C 3.723108 3.831506 5.624930 2.927585 5.027262 16 C 1.734242 4.173360 7.185163 2.958235 4.271558 17 C 1.717015 6.252075 9.557057 5.015829 5.938756 18 C 2.539577 6.281777 8.832967 4.119067 5.354370 19 C 8.188856 11.525844 12.377464 8.029349 9.183761 20 C 3.984578 7.574907 9.556920 4.801917 6.066876 21 C 4.696791 8.644730 10.902441 6.119949 7.056993 22 C 6.071796 9.876872 11.717103 7.008669 7.967678 23 C 6.755481 10.156634 11.319585 6.809222 8.009516 24 C 6.293521 9.271229 10.032445 5.658120 7.154244 25 C 4.977548 7.949391 9.077984 4.520593 6.130683 26 C 5.240619 2.369372 3.620390 2.355542 2.962332 27 C 6.417441 3.621124 2.346331 2.650266 3.586672 28 C 7.575648 4.072362 1.343759 4.035953 4.584659 29 C 7.801414 3.615453 2.349474 4.946654 5.054644 30 C 6.868305 2.344365 3.607594 4.794837 4.630442 31 C 5.548482 1.353561 4.062747 3.678909 3.619702 32 H 8.064215 6.863268 6.602576 4.738599 3.123291 33 H 6.733481 3.333613 4.882893 4.252723 2.134318 34 H 4.167521 4.768583 5.749078 0.974407 3.205784 35 H 2.834130 2.249062 6.201932 3.358337 4.123154 36 H 2.452945 7.155167 10.634945 6.079571 6.864222 37 H 4.417866 8.635847 11.407919 6.615271 7.303243 38 H 6.771313 10.731375 12.759028 8.029133 8.816371 39 H 7.120632 9.729531 9.896776 5.847964 7.484482 40 H 4.918390 7.346430 8.080726 3.672048 5.632132 41 H 6.582739 4.511762 2.586023 2.262866 3.716892 42 H 8.833872 4.506055 2.588907 5.989595 6.016997 43 H 7.290964 2.556564 4.508560 5.760934 5.360583 44 H 4.095624 2.295628 6.137425 3.359446 2.079208 45 H 3.531161 3.836340 6.740426 2.706482 2.047883 46 H 4.207332 4.672731 5.545358 2.581721 5.135355 47 H 3.480937 4.401452 6.594065 3.918219 5.940726 48 H 4.619040 3.528802 4.881742 3.306425 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478167 6.439993 0.000000 9 N 9.221678 11.335910 7.628718 0.000000 10 C 1.319548 1.359518 5.765811 10.028843 0.000000 11 C 2.201706 1.320549 5.659899 11.372576 2.088753 12 C 2.435185 3.602513 3.347856 10.005255 3.474669 13 C 3.281575 4.363155 2.970028 10.017030 4.256036 14 C 4.614912 5.856620 2.477576 10.049219 5.711661 15 C 5.708337 6.852559 3.164760 10.351318 6.721958 16 C 4.746394 6.426392 1.301641 8.885747 6.005536 17 C 6.095586 8.072914 2.308068 7.753230 7.412728 18 C 5.300143 7.400031 1.381213 6.860127 6.607791 19 C 8.295142 10.461071 6.488171 1.157900 9.184221 20 C 5.688494 7.914059 2.466488 5.385958 6.922268 21 C 6.605464 8.850404 3.731723 4.830876 7.803671 22 C 7.326994 9.581248 4.877030 3.508206 8.423832 23 C 7.238105 9.459955 5.082547 2.596101 8.242262 24 C 6.411010 8.588852 4.250780 3.508680 7.410167 25 C 5.580315 7.773386 2.869367 4.832235 6.705544 26 C 3.969606 4.256908 4.434582 11.373161 4.567128 27 C 4.312651 4.309192 5.217371 11.586847 4.640866 28 C 5.377007 4.839432 6.565849 12.915739 5.455302 29 C 6.069520 5.299613 7.224103 13.979026 6.134883 30 C 5.831234 5.253266 6.684088 13.810294 6.078579 31 C 4.848575 4.749844 5.348261 12.569624 5.342697 32 H 2.099577 2.151986 6.398136 9.764647 1.080719 33 H 3.230004 2.150677 6.133200 12.301231 3.149908 34 H 3.211036 4.971283 1.980663 8.182130 4.333003 35 H 5.108513 6.102237 3.321219 10.943793 6.143109 36 H 6.971895 8.971963 3.350852 7.706121 8.278078 37 H 6.975534 9.170171 4.068821 5.637081 8.198562 38 H 8.161031 10.398644 5.836384 3.487353 9.230156 39 H 6.662994 8.735120 4.893391 3.488284 7.541121 40 H 5.157710 7.243374 2.520734 5.648096 6.253354 41 H 4.111605 4.389548 4.986055 10.811014 4.449063 42 H 7.006122 6.006450 8.299227 14.989432 6.942912 43 H 6.627989 5.931841 7.431489 14.702409 6.852185 44 H 3.263932 3.971574 4.035141 10.905850 4.128778 45 H 2.520541 4.196358 2.732924 9.136597 3.755411 46 H 5.582460 6.869966 2.968766 9.613746 6.583304 47 H 6.623247 7.853292 3.464884 10.531769 7.699151 48 H 6.029766 6.830702 4.169727 11.309433 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339181 1.550144 0.000000 14 C 4.755142 2.547507 1.559982 0.000000 15 C 5.826974 3.914084 2.550983 1.534589 0.000000 16 C 5.434830 2.956819 2.518864 1.506650 2.483361 17 C 7.216136 4.762578 4.810854 3.914174 4.677966 18 C 6.679931 4.355442 4.268882 3.669824 4.344528 19 C 10.412392 8.932990 8.937473 8.922833 9.255401 20 C 7.406585 5.333702 5.287478 4.936684 5.475806 21 C 8.395516 6.366411 6.524343 6.143398 6.765590 22 C 9.282115 7.446310 7.594277 7.342906 7.879956 23 C 9.283170 7.636322 7.628853 7.537186 7.918833 24 C 8.400537 6.804236 6.608369 6.600215 6.859824 25 C 7.416383 5.607132 5.351361 5.237289 5.549143 26 C 3.205064 2.506498 1.523988 2.531164 3.006684 27 C 3.591365 3.568493 2.536906 3.623829 3.675714 28 C 4.220130 4.698521 3.806953 4.769013 4.684301 29 C 4.521522 5.054150 4.348047 5.121370 5.137974 30 C 4.215625 4.367801 3.843124 4.414513 4.680414 31 C 3.560055 3.090525 2.553853 3.112224 3.643888 32 H 3.132314 4.460524 5.181536 6.618161 7.567665 33 H 1.081516 2.857154 3.536865 4.810831 5.839721 34 H 4.344999 2.644024 1.931055 2.511134 3.073747 35 H 4.878025 2.762763 2.165340 1.093001 2.159957 36 H 8.138839 5.719240 5.868835 4.950113 5.679095 37 H 8.630962 6.513399 6.807111 6.304094 7.042821 38 H 10.120968 8.305931 8.554328 8.274357 8.861093 39 H 8.655389 7.268886 6.957693 7.080567 7.202554 40 H 6.863106 5.126797 4.639520 4.612959 4.771911 41 H 3.903458 3.820202 2.739498 3.875165 3.819333 42 H 5.345162 6.099148 5.430978 6.173195 6.107129 43 H 4.869464 5.044340 4.688180 5.085114 5.397617 44 H 2.736863 1.091228 2.188881 2.811069 4.234806 45 H 3.312191 1.091452 2.178620 2.765188 4.188676 46 H 6.000154 4.197923 2.769660 2.164778 1.091979 47 H 6.785774 4.710589 3.502179 2.169734 1.092029 48 H 5.787998 4.239836 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535418 1.474261 4.228058 0.000000 21 C 4.715919 3.024384 2.501949 3.721252 1.401016 22 C 5.973070 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195760 4.264042 1.438201 2.789858 24 C 5.539877 4.939260 3.765080 2.455090 2.421107 25 C 4.155662 3.758774 2.487209 3.722257 1.400409 26 C 3.861041 6.236405 5.759128 10.320602 6.778019 27 C 4.886956 7.253013 6.586177 10.598143 7.418834 28 C 6.137008 8.538147 7.936205 11.945584 8.800212 29 C 6.574822 8.974274 8.560965 12.969363 9.574443 30 C 5.854365 8.178977 7.946966 12.751147 9.092720 31 C 4.506403 6.813597 6.585578 11.491128 7.752199 32 H 6.800961 8.037825 7.141597 9.013324 7.249238 33 H 5.688450 7.594442 7.199027 11.309666 8.077183 34 H 2.491262 4.247049 3.231136 7.128120 3.831414 35 H 2.120783 4.258904 4.328620 9.803769 5.703573 36 H 3.488815 1.079868 2.209843 6.601412 2.936476 37 H 4.818054 2.735079 2.724639 4.588617 2.160760 38 H 6.861916 5.068617 4.649495 2.673397 3.405637 39 H 6.185293 5.879512 4.636442 2.673570 3.405780 40 H 3.776139 4.027180 2.685652 4.597742 2.150615 41 H 4.925266 7.181249 6.338305 9.865992 6.985624 42 H 7.639988 10.041024 9.639103 13.994548 10.647899 43 H 6.488036 8.719366 8.630777 13.625211 9.850581 44 H 3.343493 5.070239 4.941643 9.816786 6.063058 45 H 2.571176 3.923001 3.505237 8.052787 4.428893 46 H 2.756830 4.791366 4.174460 8.554544 5.069094 47 H 2.695190 4.494787 4.396075 9.427289 5.581525 48 H 3.437663 5.711767 5.399376 10.229850 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038527 9.087085 9.049368 7.956426 6.741366 27 C 8.739933 9.658216 9.424164 8.217719 7.125167 28 C 10.121831 11.044136 10.792502 9.567760 8.495628 29 C 10.855136 11.876505 11.753648 10.587254 9.435010 30 C 10.305329 11.424037 11.462446 10.392205 9.154387 31 C 8.942271 10.082091 10.176084 9.154744 7.887672 32 H 8.048580 8.503640 8.213291 7.426209 6.909807 33 H 9.088978 10.063220 10.127681 9.233005 8.166739 34 H 5.156329 6.042660 5.873918 4.757765 3.575236 35 H 6.798039 8.069629 8.394675 7.545858 6.169778 36 H 2.924929 4.245394 5.261079 5.279692 4.283391 37 H 1.084677 2.135869 3.386967 3.875942 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328003 9.131631 8.763889 7.502356 6.511040 42 H 11.934464 12.946251 12.797311 11.611564 10.479522 43 H 11.012966 12.183722 12.307871 11.286802 10.016979 44 H 7.009402 8.170141 8.489729 7.732950 6.498178 45 H 5.364010 6.455445 6.741262 6.028908 4.846379 46 H 6.425917 7.411610 7.280956 6.125798 4.894361 47 H 6.780968 7.934607 8.076272 7.110959 5.798686 48 H 7.825985 8.926871 8.916399 7.805801 6.523923 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381560 2.719010 2.393266 1.384746 32 H 5.535150 5.465435 6.248009 7.018883 7.073657 33 H 3.043417 3.535457 3.903493 3.882135 3.429786 34 H 3.199839 3.616748 5.002670 5.884054 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287445 8.326986 9.605657 10.008376 9.166594 37 H 8.326508 9.166674 10.530570 11.147741 10.474226 38 H 10.060916 10.677048 12.063175 12.864120 12.365036 39 H 8.193318 8.272439 9.574430 10.688386 10.633585 40 H 5.932062 6.200075 7.551040 8.542406 8.354874 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745804 3.989531 4.916486 4.968058 4.034071 45 H 3.457215 4.471215 5.688317 6.113555 5.417250 46 H 3.347718 3.694722 4.801083 5.517405 5.290671 47 H 4.007777 4.731275 5.657182 5.990695 5.435998 48 H 2.667941 3.178244 3.939110 4.281687 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378836 0.000000 33 H 2.972799 4.165044 0.000000 34 H 4.434555 4.961664 4.921671 0.000000 35 H 2.796334 7.125308 4.721916 3.516441 0.000000 36 H 7.805339 8.858864 8.519217 5.287659 5.201736 37 H 9.092667 8.513485 9.254278 5.685275 6.805126 38 H 11.009516 9.271883 10.903568 7.066631 8.938730 39 H 9.468714 7.461810 9.518654 5.038174 8.088744 40 H 7.144402 6.516347 7.579682 2.784600 5.628435 41 H 3.371823 5.125742 4.123407 3.185479 4.516188 42 H 3.388289 7.777619 4.644138 6.937030 6.028221 43 H 2.134511 7.867167 3.944003 6.556891 4.533769 44 H 2.798982 5.164917 2.695683 3.630438 2.580867 45 H 4.098877 4.603513 3.799218 2.525203 3.094382 46 H 4.288908 7.318326 6.175781 2.625887 3.062902 47 H 4.442382 8.544992 6.759656 3.896206 2.514972 48 H 3.112255 7.776638 5.646748 3.726849 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305036 0.000000 38 H 4.709319 2.464332 0.000000 39 H 6.294085 4.960020 4.302056 0.000000 40 H 4.753301 4.298054 4.959663 2.479336 0.000000 41 H 8.258024 8.867443 10.173455 7.452337 5.538413 42 H 11.070583 12.230830 13.938195 11.673724 9.567602 43 H 9.655063 11.096121 13.091475 11.582466 9.261808 44 H 5.956396 7.008652 8.972673 8.261463 6.070568 45 H 4.828865 5.473552 7.276844 6.600843 4.538023 46 H 5.804510 6.861514 8.438883 6.353956 4.009628 47 H 5.388489 6.969315 8.868002 7.527721 5.133073 48 H 6.710682 8.105684 9.918618 8.071402 5.681055 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965337 4.505838 0.000000 45 H 4.552382 7.168954 6.066297 1.778142 0.000000 46 H 3.523205 6.480504 6.127462 4.755514 4.377112 47 H 4.896287 6.911278 6.020665 4.916135 4.848293 48 H 3.518203 5.184327 4.622905 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994581795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000070 -0.000001 -0.000007 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3235 2608. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000139 -0.000003083 -0.000001179 2 9 -0.000001164 -0.000001288 -0.000000286 3 9 0.000000959 0.000003026 0.000001036 4 8 0.000000368 0.000001037 0.000000326 5 7 -0.000002429 0.000000697 0.000000826 6 7 -0.000001980 0.000001358 0.000001326 7 7 -0.000003044 0.000001853 0.000001451 8 7 0.000000634 -0.000000912 -0.000001075 9 7 0.000001344 0.000001147 0.000000175 10 6 -0.000002601 0.000002615 0.000001977 11 6 -0.000002481 0.000001539 0.000001212 12 6 -0.000001357 0.000000023 0.000000355 13 6 0.000000092 -0.000000323 0.000000080 14 6 0.000000452 -0.000001075 -0.000000572 15 6 0.000001778 -0.000001024 -0.000001063 16 6 0.000000436 -0.000001417 -0.000000810 17 6 0.000000027 -0.000002611 -0.000001060 18 6 0.000000322 -0.000001566 -0.000000634 19 6 0.000000888 0.000000914 -0.000000192 20 6 0.000000572 -0.000000969 -0.000000650 21 6 0.000000180 -0.000001573 -0.000000349 22 6 0.000000102 -0.000000875 -0.000000451 23 6 0.000001162 0.000000043 -0.000000091 24 6 0.000001420 0.000000771 -0.000000227 25 6 0.000001469 0.000000100 -0.000000384 26 6 0.000000221 0.000000475 0.000000071 27 6 0.000000218 0.000001606 0.000000738 28 6 0.000000840 0.000001884 0.000000373 29 6 0.000000043 0.000001245 0.000000610 30 6 -0.000000545 0.000000180 0.000000187 31 6 -0.000000147 -0.000000415 -0.000000093 32 1 -0.000002890 0.000002954 0.000002130 33 1 -0.000002573 0.000000800 0.000001233 34 1 0.000000588 0.000000591 0.000000048 35 1 0.000000187 -0.000001889 -0.000000703 36 1 -0.000000043 -0.000003411 -0.000001435 37 1 -0.000000320 -0.000002424 -0.000000882 38 1 -0.000000046 -0.000001388 -0.000000612 39 1 0.000001908 0.000001590 0.000000085 40 1 0.000001611 0.000000575 -0.000000211 41 1 0.000000885 0.000002104 0.000000634 42 1 0.000000186 0.000001599 0.000000574 43 1 -0.000000838 -0.000000407 0.000000033 44 1 -0.000001771 -0.000001030 0.000000330 45 1 -0.000001563 -0.000000622 0.000000117 46 1 0.000002315 -0.000000169 -0.000000759 47 1 0.000002438 -0.000001626 -0.000001391 48 1 0.000002010 -0.000000632 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 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 0.000000307 RMS 0.000000095 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 4.73D-11 DEPred=-3.46D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.52804749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44263 0.55737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 -0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71781 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 0.00000 -0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 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A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90429 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 -0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 0.00000 2.13679 A41 2.15833 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10958 0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 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0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.022490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.946471 6.664006 2 9 0 -2.012778 10.802644 2.890075 3 9 0 2.348977 9.531853 -0.058561 4 8 0 1.107078 8.410628 4.440550 5 7 0 1.134667 11.169467 5.058024 6 7 0 2.181918 10.899842 5.862980 7 7 0 2.704189 12.552620 4.414240 8 7 0 -0.482830 7.355919 6.490464 9 7 0 3.712412 4.226393 12.040540 10 6 0 3.095885 11.753412 5.441922 11 6 0 1.464744 12.150881 4.199228 12 6 0 -0.086656 10.392493 5.137521 13 6 0 -0.045097 9.172598 4.181971 14 6 0 -1.330101 8.307377 4.365555 15 6 0 -1.303045 7.078781 3.446433 16 6 0 -1.462956 7.860281 5.798192 17 6 0 -2.194791 7.255410 8.035219 18 6 0 -0.875937 7.013127 7.769414 19 6 0 2.938024 4.699543 11.321384 20 6 0 0.107559 6.424894 8.696864 21 6 0 -0.142903 6.373003 10.074333 22 6 0 0.779657 5.805112 10.938675 23 6 0 1.975815 5.286805 10.428246 24 6 0 2.242436 5.340855 9.055917 25 6 0 1.310267 5.907831 8.199583 26 6 0 0.060304 9.664763 2.743497 27 6 0 1.174485 9.354235 1.964874 28 6 0 1.264600 9.844107 0.671035 29 6 0 0.284935 10.642516 0.103253 30 6 0 -0.831514 10.958391 0.871065 31 6 0 -0.921437 10.467676 2.162820 32 1 0 4.075760 11.805697 5.894761 33 1 0 0.778480 12.534912 3.456773 34 1 0 0.975849 7.977023 5.303240 35 1 0 -2.195568 8.927423 4.118251 36 1 0 -2.751348 7.050643 8.937676 37 1 0 -1.056964 6.793856 10.479177 38 1 0 0.584539 5.768059 12.004343 39 1 0 3.171492 4.937997 8.668723 40 1 0 1.505927 5.947246 7.134313 41 1 0 1.965213 8.737790 2.372428 42 1 0 0.398071 11.004604 -0.911445 43 1 0 -1.631130 11.579073 0.484349 44 1 0 -0.934591 11.038092 4.903034 45 1 0 -0.171750 10.052240 6.171085 46 1 0 -0.414847 6.478781 3.655052 47 1 0 -2.190672 6.464218 3.610619 48 1 0 -1.282595 7.385431 2.398263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827365 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226017 4.800152 0.000000 5 N 5.455167 3.839397 5.507791 2.827230 0.000000 6 N 5.986284 5.142284 6.079798 3.061825 1.348105 7 N 7.641767 5.256926 5.408988 4.439319 2.188829 8 N 2.555538 5.213776 7.459461 2.800423 4.383073 9 N 9.343929 12.639458 13.281382 9.058446 10.178732 10 C 7.259338 5.789155 5.979005 4.016504 2.082005 11 C 6.584701 3.952820 5.076410 3.765057 1.345234 12 C 4.072751 2.988174 5.802781 2.416311 1.449702 13 C 4.022291 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723112 3.831502 5.624928 2.927589 5.027263 16 C 1.734242 4.173362 7.185161 2.958234 4.271558 17 C 1.717015 6.252080 9.557055 5.015826 5.938756 18 C 2.539577 6.281783 8.832963 4.119065 5.354374 19 C 8.188857 11.525852 12.377453 8.029346 9.183773 20 C 3.984578 7.574914 9.556914 4.801914 6.066883 21 C 4.696790 8.644751 10.902446 6.119958 7.057025 22 C 6.071795 9.876891 11.717105 7.008677 7.967709 23 C 6.755482 10.156642 11.319575 6.809220 8.009527 24 C 6.293523 9.271224 10.032423 5.658105 7.154231 25 C 4.977550 7.949384 9.077962 4.520576 6.130664 26 C 5.240619 2.369373 3.620390 2.355542 2.962334 27 C 6.417440 3.621123 2.346331 2.650266 3.586674 28 C 7.575649 4.072363 1.343759 4.035953 4.584663 29 C 7.801416 3.615453 2.349474 4.946654 5.054649 30 C 6.868307 2.344365 3.607594 4.794837 4.630447 31 C 5.548484 1.353561 4.062746 3.678909 3.619707 32 H 8.064205 6.863276 6.602589 4.738597 3.123292 33 H 6.733484 3.333620 4.882868 4.252707 2.134318 34 H 4.167518 4.768584 5.749077 0.974407 3.205784 35 H 2.834131 2.249062 6.201934 3.358337 4.123154 36 H 2.452944 7.155171 10.634942 6.079569 6.864220 37 H 4.417865 8.635880 11.407935 6.615289 7.303294 38 H 6.771311 10.731402 12.759037 8.029146 8.816416 39 H 7.120635 9.729517 9.896743 5.847941 7.484452 40 H 4.918394 7.346410 8.080692 3.672015 5.632087 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833874 4.506055 2.588907 5.989595 6.017001 43 H 7.290967 2.556563 4.508561 5.760934 5.360589 44 H 4.095623 2.295632 6.137426 3.359446 2.079209 45 H 3.531155 3.836342 6.740426 2.706481 2.047883 46 H 4.207337 4.672725 5.545349 2.581723 5.135353 47 H 3.480941 4.401451 6.594064 3.918221 5.940726 48 H 4.619041 3.528794 4.881744 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478170 6.439992 0.000000 9 N 9.221691 11.335918 7.628718 0.000000 10 C 1.319548 1.359518 5.765812 10.028852 0.000000 11 C 2.201706 1.320549 5.659900 11.372585 2.088753 12 C 2.435184 3.602513 3.347864 10.005268 3.474669 13 C 3.281579 4.363149 2.970030 10.017032 4.256036 14 C 4.614914 5.856616 2.477576 10.049217 5.711661 15 C 5.708342 6.852553 3.164757 10.351309 6.721959 16 C 4.746392 6.426389 1.301641 8.885746 6.005533 17 C 6.095579 8.072913 2.308068 7.753231 7.412723 18 C 5.300144 7.400032 1.381214 6.860128 6.607790 19 C 8.295154 10.461077 6.488171 1.157900 9.184229 20 C 5.688499 7.914062 2.466488 5.385958 6.922271 21 C 6.605495 8.850438 3.731727 4.830875 7.803703 22 C 7.327025 9.581281 4.877033 3.508207 8.423863 23 C 7.238115 9.459961 5.082547 2.596101 8.242268 24 C 6.410994 8.588826 4.250777 3.508679 7.410143 25 C 5.580293 7.773356 2.869363 4.832234 6.705516 26 C 3.969614 4.256904 4.434582 11.373160 4.567133 27 C 4.312662 4.309183 5.217368 11.586841 4.640871 28 C 5.377019 4.839426 6.565847 12.915732 5.455310 29 C 6.069532 5.299613 7.224102 13.979022 6.134893 30 C 5.831245 5.253270 6.684089 13.810295 6.078589 31 C 4.848583 4.749847 5.348262 12.569627 5.342705 32 H 2.099577 2.151986 6.398136 9.764655 1.080719 33 H 3.230004 2.150677 6.133201 12.301240 3.149908 34 H 3.211040 4.971274 1.980661 8.182128 4.333001 35 H 5.108513 6.102236 3.321219 10.943792 6.143109 36 H 6.971887 8.971962 3.350852 7.706124 8.278071 37 H 6.975582 9.170228 4.068829 5.637081 8.198614 38 H 8.161076 10.398694 5.836389 3.487354 9.230204 39 H 6.662960 8.735072 4.893386 3.488284 7.541076 40 H 5.157660 7.243314 2.520726 5.648095 6.253296 41 H 4.111615 4.389534 4.986051 10.811004 4.449066 42 H 7.006134 6.006451 8.299226 14.989427 6.942923 43 H 6.627998 5.931849 7.431491 14.702412 6.852196 44 H 3.263930 3.971578 4.035149 10.905865 4.128779 45 H 2.520538 4.196359 2.732932 9.136614 3.755409 46 H 5.582464 6.869954 2.968764 9.613737 6.583302 47 H 6.623250 7.853287 3.464876 10.531754 7.699151 48 H 6.029776 6.830699 4.169725 11.309426 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755139 2.547507 1.559982 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956820 2.518863 1.506650 2.483361 17 C 7.216138 4.762581 4.810854 3.914174 4.677966 18 C 6.679935 4.355449 4.268883 3.669824 4.344525 19 C 10.412401 8.933002 8.937475 8.922831 9.255393 20 C 7.406592 5.333711 5.287479 4.936683 5.475801 21 C 8.395550 6.366442 6.524357 6.143402 6.765583 22 C 9.282148 7.446338 7.594289 7.342909 7.879947 23 C 9.283178 7.636334 7.628854 7.537185 7.918826 24 C 8.400517 6.804230 6.608359 6.600210 6.859820 25 C 7.416359 5.607121 5.351348 5.237283 5.549140 26 C 3.205057 2.506499 1.523988 2.531164 3.006682 27 C 3.591353 3.568493 2.536906 3.623828 3.675713 28 C 4.220120 4.698523 3.806954 4.769013 4.684299 29 C 4.521518 5.054151 4.348048 5.121370 5.137970 30 C 4.215626 4.367803 3.843125 4.414513 4.680410 31 C 3.560056 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181537 6.618161 7.567668 33 H 1.081516 2.857155 3.536856 4.810826 5.839710 34 H 4.344991 2.644026 1.931055 2.511134 3.073748 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138842 5.719241 5.868835 4.950113 5.679095 37 H 8.631018 6.513445 6.807135 6.304103 7.042813 38 H 10.121017 8.305970 8.554346 8.274362 8.861083 39 H 8.655349 7.268868 6.957674 7.080559 7.202552 40 H 6.863054 5.126765 4.639493 4.612949 4.771913 41 H 3.903442 3.820202 2.739498 3.875165 3.819333 42 H 5.345158 6.099149 5.430978 6.173195 6.107125 43 H 4.869469 5.044342 4.688180 5.085113 5.397612 44 H 2.736869 1.091228 2.188882 2.811071 4.234807 45 H 3.312193 1.091452 2.178620 2.765187 4.188676 46 H 6.000142 4.197923 2.769658 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024380 2.501949 3.721252 1.401016 22 C 5.973073 4.402359 3.774189 2.455055 2.421067 23 C 6.315483 5.195761 4.264043 1.438200 2.789858 24 C 5.539875 4.939264 3.765081 2.455090 2.421107 25 C 4.155660 3.758778 2.487209 3.722257 1.400410 26 C 3.861041 6.236405 5.759128 10.320602 6.778020 27 C 4.886955 7.253012 6.586175 10.598137 7.418831 28 C 6.137008 8.538146 7.936204 11.945577 8.800209 29 C 6.574822 8.974275 8.560964 12.969359 9.574442 30 C 5.854365 8.178979 7.946968 12.751148 9.092721 31 C 4.506404 6.813600 6.585580 11.491131 7.752202 32 H 6.800957 8.037816 7.141594 9.013330 7.249237 33 H 5.688449 7.594448 7.199033 11.309675 8.077190 34 H 2.491260 4.247045 3.231133 7.128118 3.831411 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818061 2.735071 2.724640 4.588616 2.160761 38 H 6.861919 5.068613 4.649495 2.673397 3.405637 39 H 6.185289 5.879517 4.636443 2.673570 3.405780 40 H 3.776135 4.027188 2.685653 4.597742 2.150615 41 H 4.925264 7.181245 6.338301 9.865983 6.985617 42 H 7.639988 10.041024 9.639102 13.994544 10.647898 43 H 6.488038 8.719370 8.630780 13.625213 9.850584 44 H 3.343496 5.070244 4.941652 9.816801 6.063070 45 H 2.571176 3.923002 3.505245 8.052803 4.428906 46 H 2.756832 4.791369 4.174459 8.554536 5.069090 47 H 2.695188 4.494784 4.396067 9.427274 5.581514 48 H 3.437663 5.711767 5.399374 10.229844 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038540 9.087096 9.049367 7.956414 6.741351 27 C 8.739942 9.658223 9.424159 8.217702 7.125148 28 C 10.121840 11.044142 10.792496 9.567742 8.495610 29 C 10.855147 11.876514 11.753646 10.587238 9.434994 30 C 10.305344 11.424051 11.462447 10.392193 9.154374 31 C 8.942287 10.082105 10.176087 9.154734 7.887661 32 H 8.048610 8.503669 8.213295 7.426182 6.909775 33 H 9.089014 10.063253 10.127689 9.232986 8.166716 34 H 5.156337 6.042666 5.873916 4.757752 3.575220 35 H 6.798045 8.069633 8.394675 7.545854 6.169773 36 H 2.924923 4.245391 5.261082 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763881 7.502336 6.511019 42 H 11.934475 12.946260 12.797307 11.611547 10.479505 43 H 11.012983 12.183738 12.307875 11.286792 10.016968 44 H 7.009434 8.170171 8.489743 7.732946 6.498170 45 H 5.364044 6.455477 6.741277 6.028905 4.846370 46 H 6.425910 7.411601 7.280949 6.125796 4.894361 47 H 6.780950 7.934588 8.076258 7.110954 5.798684 48 H 7.825980 8.926865 8.916394 7.805798 6.523921 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535156 5.465444 6.248021 7.018897 7.073668 33 H 3.043402 3.535434 3.903471 3.882119 3.429779 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969544 5.021419 4.065672 36 H 7.287445 8.326985 9.605656 10.008376 9.166596 37 H 8.326531 9.166693 10.530590 11.147765 10.474254 38 H 10.060933 10.677061 12.063188 12.864137 12.365057 39 H 8.193296 8.272411 9.574401 10.688359 10.633564 40 H 5.932034 6.200043 7.551008 8.542376 8.354848 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347712 3.694714 4.801074 5.517395 5.290662 47 H 4.007777 4.731275 5.657182 5.990694 5.435997 48 H 2.667942 3.178248 3.939112 4.281684 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961662 4.921661 0.000000 35 H 2.796336 7.125308 4.721916 3.516440 0.000000 36 H 7.805341 8.858854 8.519225 5.287656 5.201736 37 H 9.092695 8.513535 9.254335 5.685291 6.805138 38 H 11.009538 9.271931 10.903617 7.066642 8.938738 39 H 9.468695 7.461761 9.518615 5.038155 8.088736 40 H 7.144377 6.516286 7.579632 2.784566 5.628424 41 H 3.371822 5.125748 4.123381 3.185478 4.516188 42 H 3.388289 7.777633 4.644123 6.937030 6.028224 43 H 2.134511 7.867179 3.944002 6.556891 4.533771 44 H 2.798985 5.164917 2.695691 3.630440 2.580867 45 H 4.098878 4.603511 3.799222 2.525205 3.094379 46 H 4.288900 7.318325 6.175764 2.625888 3.062902 47 H 4.442381 8.544992 6.759649 3.896204 2.514974 48 H 3.112250 7.776646 5.646736 3.726854 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305016 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753314 4.298055 4.959663 2.479335 0.000000 41 H 8.258020 8.867458 10.173463 7.452306 5.538378 42 H 11.070584 12.230853 13.938211 11.673697 9.567572 43 H 9.655067 11.096150 13.091499 11.582446 9.261784 44 H 5.956400 7.008700 8.972714 8.261446 6.070540 45 H 4.828865 5.473602 7.276887 6.600829 4.537993 46 H 5.804514 6.861506 8.438872 6.353955 4.009634 47 H 5.388487 6.969293 8.867978 7.527720 5.133082 48 H 6.710681 8.105679 9.918611 8.071400 5.681056 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523199 6.480493 6.127453 4.755514 4.377113 47 H 4.896287 6.911277 6.020665 4.916137 4.848292 48 H 3.518209 5.184324 4.622897 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994582346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000036 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3146 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2565 2534. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000128 -0.000003025 -0.000001319 2 9 -0.000000948 -0.000001347 -0.000000296 3 9 0.000001114 0.000003000 0.000000926 4 8 0.000000451 0.000000891 0.000000237 5 7 -0.000002045 0.000000832 0.000000868 6 7 -0.000002091 0.000001421 0.000001258 7 7 -0.000003032 0.000002217 0.000001803 8 7 0.000000602 -0.000000922 -0.000000597 9 7 0.000001278 0.000001209 0.000000149 10 6 -0.000002670 0.000002292 0.000001743 11 6 -0.000002563 0.000001227 0.000001254 12 6 -0.000001455 -0.000000328 0.000000291 13 6 -0.000000136 0.000000028 -0.000000005 14 6 0.000000577 -0.000001128 -0.000000597 15 6 0.000001911 -0.000000865 -0.000000912 16 6 0.000000353 -0.000001544 -0.000000834 17 6 0.000000155 -0.000002711 -0.000001205 18 6 0.000000444 -0.000001594 -0.000000696 19 6 0.000001088 0.000000779 -0.000000054 20 6 0.000000621 -0.000000966 -0.000000585 21 6 0.000000196 -0.000001522 -0.000000695 22 6 0.000000409 -0.000000984 -0.000000522 23 6 0.000000930 0.000000176 -0.000000228 24 6 0.000001382 0.000000713 -0.000000039 25 6 0.000001232 0.000000142 -0.000000253 26 6 0.000000009 0.000000429 0.000000169 27 6 0.000000534 0.000001546 0.000000491 28 6 0.000000561 0.000001911 0.000000698 29 6 0.000000124 0.000001256 0.000000458 30 6 -0.000000437 0.000000138 0.000000198 31 6 -0.000000513 -0.000000243 0.000000101 32 1 -0.000002876 0.000003005 0.000002100 33 1 -0.000002615 0.000000844 0.000001138 34 1 0.000000512 0.000000560 0.000000104 35 1 0.000000142 -0.000001782 -0.000000786 36 1 0.000000011 -0.000003403 -0.000001423 37 1 -0.000000327 -0.000002357 -0.000000900 38 1 0.000000006 -0.000001369 -0.000000590 39 1 0.000001840 0.000001587 0.000000129 40 1 0.000001554 0.000000570 -0.000000234 41 1 0.000000897 0.000002106 0.000000614 42 1 0.000000162 0.000001592 0.000000613 43 1 -0.000000803 -0.000000432 0.000000045 44 1 -0.000001891 -0.000000915 0.000000155 45 1 -0.000001512 -0.000000585 0.000000203 46 1 0.000002324 -0.000000188 -0.000000760 47 1 0.000002355 -0.000001653 -0.000001380 48 1 0.000002015 -0.000000608 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.64D-11 DEPred=-4.02D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.32746910D-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= 1.98114442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 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3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D30 0.94666 0.00000 0.00000 0.00000 0.00000 0.94666 D31 3.07382 0.00000 0.00000 0.00000 0.00000 3.07382 D32 -1.09377 0.00000 0.00000 0.00000 0.00000 -1.09377 D33 3.06752 -0.00000 0.00000 0.00000 0.00000 3.06752 D34 -1.08851 0.00000 0.00000 0.00000 0.00000 -1.08851 D35 1.02709 -0.00000 0.00000 0.00000 0.00000 1.02709 D36 -1.11051 -0.00000 0.00000 0.00000 0.00000 -1.11051 D37 1.01665 0.00000 0.00000 0.00000 0.00000 1.01666 D38 3.13225 -0.00000 0.00000 0.00000 0.00000 3.13225 D39 -1.00917 -0.00000 0.00000 0.00000 0.00000 -1.00917 D40 1.11391 -0.00000 0.00000 0.00000 0.00000 1.11391 D41 -3.10454 -0.00000 0.00000 0.00000 0.00000 -3.10454 D42 -3.12506 -0.00000 0.00000 0.00000 0.00000 -3.12506 D43 -1.00199 -0.00000 0.00000 0.00000 0.00000 -1.00199 D44 1.06275 -0.00000 0.00000 0.00000 0.00000 1.06275 D45 1.05378 0.00000 0.00000 0.00000 0.00000 1.05378 D46 -3.10633 -0.00000 0.00000 0.00000 0.00000 -3.10633 D47 -1.04159 0.00000 0.00000 0.00000 0.00000 -1.04159 D48 -0.02128 -0.00000 0.00000 -0.00000 -0.00000 -0.02128 D49 -3.13104 -0.00000 0.00000 -0.00000 -0.00000 -3.13104 D50 2.04774 0.00000 0.00000 -0.00000 -0.00000 2.04774 D51 -1.06202 0.00000 0.00000 -0.00000 -0.00000 -1.06202 D52 -2.12329 -0.00000 0.00000 0.00000 0.00000 -2.12329 D53 1.05013 -0.00000 0.00000 -0.00000 -0.00000 1.05013 D54 1.01279 0.00000 0.00000 0.00000 0.00000 1.01279 D55 3.10674 0.00000 0.00000 0.00000 0.00000 3.10674 D56 -1.08284 0.00000 0.00000 0.00000 0.00000 -1.08284 D57 -1.11998 -0.00000 0.00000 0.00000 0.00000 -1.11998 D58 0.97397 -0.00000 0.00000 0.00000 0.00000 0.97397 D59 3.06757 -0.00000 0.00000 0.00000 0.00000 3.06757 D60 3.09453 -0.00000 0.00000 0.00000 0.00000 3.09453 D61 -1.09471 -0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99889 -0.00000 0.00000 0.00000 0.00000 0.99889 D63 2.35127 -0.00000 0.00000 -0.00001 -0.00001 2.35126 D64 -0.81262 -0.00000 0.00000 -0.00001 -0.00001 -0.81263 D65 -1.79282 -0.00000 0.00000 -0.00001 -0.00001 -1.79282 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0.00000 -0.00000 -0.00000 -3.14137 D85 0.00695 0.00000 0.00000 -0.00000 -0.00000 0.00695 D86 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D87 -3.11641 -0.00000 0.00000 -0.00000 -0.00000 -3.11641 D88 0.01593 -0.00000 0.00000 -0.00000 -0.00000 0.01593 D89 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 -0.00000 -0.00000 -3.13137 D93 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 D94 0.00290 -0.00000 0.00000 -0.00000 -0.00000 0.00290 D95 -0.00438 -0.00000 0.00000 -0.00000 -0.00000 -0.00438 D96 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D97 -0.00020 -0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11077 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 0.00000 -0.00000 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-0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 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=-4.577382D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.946481 6.664010 2 9 0 -2.012779 10.802641 2.890073 3 9 0 2.348980 9.531853 -0.058559 4 8 0 1.107080 8.410631 4.440552 5 7 0 1.134664 11.169471 5.058022 6 7 0 2.181916 10.899849 5.862979 7 7 0 2.704184 12.552626 4.414237 8 7 0 -0.482830 7.355918 6.490465 9 7 0 3.712409 4.226379 12.040537 10 6 0 3.095880 11.753420 5.441921 11 6 0 1.464740 12.150884 4.199225 12 6 0 -0.086657 10.392495 5.137520 13 6 0 -0.045096 9.172599 4.181971 14 6 0 -1.330099 8.307377 4.365556 15 6 0 -1.303041 7.078779 3.446436 16 6 0 -1.462955 7.860283 5.798193 17 6 0 -2.194788 7.255419 8.035222 18 6 0 -0.875935 7.013130 7.769416 19 6 0 2.938021 4.699533 11.321382 20 6 0 0.107560 6.424894 8.696864 21 6 0 -0.142901 6.373002 10.074334 22 6 0 0.779658 5.805108 10.938675 23 6 0 1.975813 5.286798 10.428244 24 6 0 2.242434 5.340848 9.055915 25 6 0 1.310265 5.907827 8.199583 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174487 9.354235 1.964875 28 6 0 1.264601 9.844105 0.671036 29 6 0 0.284935 10.642513 0.103252 30 6 0 -0.831514 10.958387 0.871063 31 6 0 -0.921437 10.467673 2.162819 32 1 0 4.075756 11.805709 5.894760 33 1 0 0.778476 12.534913 3.456769 34 1 0 0.975850 7.977025 5.303242 35 1 0 -2.195567 8.927421 4.118250 36 1 0 -2.751345 7.050655 8.937681 37 1 0 -1.056961 6.793858 10.479179 38 1 0 0.584540 5.768056 12.004343 39 1 0 3.171488 4.937988 8.668721 40 1 0 1.505925 5.947242 7.134312 41 1 0 1.965215 8.737792 2.372430 42 1 0 0.398071 11.004599 -0.911446 43 1 0 -1.631131 11.579068 0.484346 44 1 0 -0.934594 11.038093 4.903032 45 1 0 -0.171751 10.052243 6.171084 46 1 0 -0.414842 6.478781 3.655057 47 1 0 -2.190667 6.464215 3.610622 48 1 0 -1.282590 7.385428 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827362 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455161 3.839397 5.507791 2.827230 0.000000 6 N 5.986279 5.142284 6.079798 3.061826 1.348105 7 N 7.641761 5.256925 5.408988 4.439320 2.188829 8 N 2.555538 5.213776 7.459461 2.800424 4.383077 9 N 9.343929 12.639461 13.281382 9.058447 10.178742 10 C 7.259332 5.789155 5.979005 4.016505 2.082005 11 C 6.584695 3.952819 5.076410 3.765057 1.345234 12 C 4.072745 2.988174 5.802782 2.416311 1.449703 13 C 4.022289 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723115 3.831502 5.624928 2.927589 5.027263 16 C 1.734242 4.173361 7.185161 2.958234 4.271557 17 C 1.717015 6.252078 9.557054 5.015825 5.938752 18 C 2.539577 6.281783 8.832963 4.119065 5.354376 19 C 8.188857 11.525854 12.377453 8.029347 9.183783 20 C 3.984578 7.574915 9.556914 4.801915 6.066888 21 C 4.696790 8.644753 10.902446 6.119958 7.057030 22 C 6.071795 9.876894 11.717105 7.008677 7.967716 23 C 6.755482 10.156644 11.319576 6.809221 8.009535 24 C 6.293523 9.271226 10.032424 5.658107 7.154240 25 C 4.977550 7.949385 9.077963 4.520578 6.130672 26 C 5.240617 2.369373 3.620390 2.355542 2.962334 27 C 6.417439 3.621123 2.346331 2.650266 3.586674 28 C 7.575648 4.072362 1.343759 4.035953 4.584662 29 C 7.801414 3.615453 2.349474 4.946654 5.054648 30 C 6.868305 2.344365 3.607595 4.794837 4.630447 31 C 5.548481 1.353561 4.062747 3.678909 3.619706 32 H 8.064199 6.863275 6.602590 4.738598 3.123292 33 H 6.733478 3.333619 4.882866 4.252706 2.134318 34 H 4.167516 4.768584 5.749077 0.974407 3.205786 35 H 2.834130 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155169 10.634942 6.079567 6.864216 37 H 4.417865 8.635882 11.407935 6.615288 7.303297 38 H 6.771311 10.731404 12.759037 8.029146 8.816422 39 H 7.120635 9.729520 9.896744 5.847944 7.484463 40 H 4.918394 7.346410 8.080692 3.672017 5.632095 41 H 6.582737 4.511761 2.586023 2.262865 3.716892 42 H 8.833873 4.506055 2.588907 5.989595 6.017001 43 H 7.290964 2.556563 4.508561 5.760934 5.360588 44 H 4.095616 2.295632 6.137427 3.359446 2.079209 45 H 3.531149 3.836342 6.740426 2.706481 2.047883 46 H 4.207341 4.672726 5.545350 2.581723 5.135353 47 H 3.480947 4.401451 6.594064 3.918220 5.940726 48 H 4.619045 3.528795 4.881744 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478175 6.439996 0.000000 9 N 9.221704 11.335932 7.628717 0.000000 10 C 1.319547 1.359518 5.765816 10.028868 0.000000 11 C 2.201706 1.320549 5.659904 11.372597 2.088753 12 C 2.435184 3.602513 3.347867 10.005275 3.474669 13 C 3.281579 4.363149 2.970031 10.017035 4.256036 14 C 4.614915 5.856616 2.477575 10.049217 5.711661 15 C 5.708343 6.852553 3.164754 10.351303 6.721959 16 C 4.746392 6.426388 1.301641 8.885746 6.005533 17 C 6.095576 8.072910 2.308068 7.753231 7.412719 18 C 5.300146 7.400034 1.381214 6.860128 6.607792 19 C 8.295166 10.461090 6.488171 1.157900 9.184243 20 C 5.688505 7.914067 2.466488 5.385958 6.922277 21 C 6.605500 8.850443 3.731728 4.830875 7.803708 22 C 7.327032 9.581288 4.877033 3.508206 8.423871 23 C 7.238126 9.459972 5.082547 2.596101 8.242280 24 C 6.411006 8.588838 4.250777 3.508679 7.410156 25 C 5.580303 7.773365 2.869362 4.832234 6.705526 26 C 3.969615 4.256903 4.434583 11.373162 4.567133 27 C 4.312662 4.309182 5.217369 11.586842 4.640872 28 C 5.377020 4.839426 6.565847 12.915733 5.455311 29 C 6.069532 5.299612 7.224103 13.979024 6.134893 30 C 5.831245 5.253269 6.684089 13.810297 6.078589 31 C 4.848583 4.749846 5.348263 12.569629 5.342705 32 H 2.099577 2.151986 6.398140 9.764672 1.080719 33 H 3.230004 2.150677 6.133204 12.301250 3.149908 34 H 3.211044 4.971277 1.980662 8.182129 4.333004 35 H 5.108513 6.102236 3.321219 10.943793 6.143109 36 H 6.971882 8.971958 3.350852 7.706124 8.278066 37 H 6.975585 9.170231 4.068830 5.637080 8.198617 38 H 8.161082 10.398702 5.836389 3.487354 9.230212 39 H 6.662975 8.735086 4.893386 3.488284 7.541093 40 H 5.157671 7.243324 2.520725 5.648095 6.253308 41 H 4.111616 4.389534 4.986052 10.811004 4.449066 42 H 7.006134 6.006450 8.299226 14.989428 6.942923 43 H 6.627998 5.931848 7.431491 14.702414 6.852196 44 H 3.263930 3.971578 4.035151 10.905872 4.128779 45 H 2.520538 4.196359 2.732936 9.136622 3.755409 46 H 5.582465 6.869954 2.968759 9.613729 6.583303 47 H 6.623250 7.853287 3.464872 10.531746 7.699151 48 H 6.029776 6.830699 4.169722 11.309420 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826967 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956820 2.518863 1.506650 2.483361 17 C 7.216135 4.762577 4.810853 3.914174 4.677967 18 C 6.679936 4.355450 4.268883 3.669824 4.344524 19 C 10.412412 8.933009 8.937477 8.922831 9.255387 20 C 7.406596 5.333715 5.287480 4.936683 5.475797 21 C 8.395555 6.366445 6.524358 6.143403 6.765580 22 C 9.282155 7.446342 7.594291 7.342909 7.879944 23 C 9.283187 7.636340 7.628856 7.537184 7.918821 24 C 8.400527 6.804236 6.608362 6.600209 6.859814 25 C 7.416367 5.607127 5.351350 5.237282 5.549135 26 C 3.205056 2.506499 1.523988 2.531164 3.006683 27 C 3.591353 3.568493 2.536906 3.623828 3.675713 28 C 4.220119 4.698522 3.806954 4.769013 4.684299 29 C 4.521517 5.054151 4.348047 5.121370 5.137971 30 C 4.215625 4.367803 3.843125 4.414513 4.680410 31 C 3.560055 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181538 6.618161 7.567668 33 H 1.081516 2.857155 3.536855 4.810825 5.839710 34 H 4.344993 2.644027 1.931056 2.511133 3.073746 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138837 5.719237 5.868833 4.950113 5.679097 37 H 8.631021 6.513447 6.807136 6.304104 7.042812 38 H 10.121024 8.305974 8.554347 8.274362 8.861079 39 H 8.655360 7.268875 6.957677 7.080558 7.202545 40 H 6.863062 5.126770 4.639495 4.612947 4.771907 41 H 3.903441 3.820202 2.739498 3.875165 3.819333 42 H 5.345158 6.099149 5.430978 6.173195 6.107126 43 H 4.869468 5.044342 4.688180 5.085113 5.397612 44 H 2.736869 1.091228 2.188882 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000142 4.197923 2.769658 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787992 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024380 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722256 1.400410 26 C 3.861040 6.236404 5.759128 10.320604 6.778020 27 C 4.886955 7.253011 6.586175 10.598138 7.418831 28 C 6.137008 8.538145 7.936203 11.945578 8.800209 29 C 6.574822 8.974274 8.560964 12.969360 9.574442 30 C 5.854365 8.178978 7.946968 12.751150 9.092722 31 C 4.506403 6.813598 6.585580 11.491133 7.752203 32 H 6.800958 8.037813 7.141596 9.013346 7.249244 33 H 5.688448 7.594445 7.199034 11.309684 8.077194 34 H 2.491260 4.247044 3.231133 7.128119 3.831412 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818061 2.735071 2.724640 4.588615 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185289 5.879518 4.636442 2.673570 3.405780 40 H 3.776134 4.027188 2.685653 4.597742 2.150615 41 H 4.925264 7.181245 6.338301 9.865983 6.985618 42 H 7.639987 10.041024 9.639102 13.994545 10.647898 43 H 6.488037 8.719369 8.630780 13.625216 9.850585 44 H 3.343495 5.070240 4.941652 9.816807 6.063073 45 H 2.571176 3.922999 3.505246 8.052811 4.428910 46 H 2.756832 4.791370 4.174457 8.554528 5.069086 47 H 2.695188 4.494787 4.396066 9.427267 5.581510 48 H 3.437663 5.711768 5.399373 10.229838 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038541 9.087097 9.049369 7.956415 6.741353 27 C 8.739942 9.658223 9.424160 8.217703 7.125149 28 C 10.121840 11.044143 10.792497 9.567742 8.495611 29 C 10.855148 11.876515 11.753647 10.587239 9.434995 30 C 10.305345 11.424052 11.462448 10.392195 9.154375 31 C 8.942288 10.082107 10.176089 9.154736 7.887662 32 H 8.048615 8.503678 8.213309 7.426197 6.909787 33 H 9.089018 10.063259 10.127697 9.232994 8.166722 34 H 5.156338 6.042667 5.873917 4.757754 3.575221 35 H 6.798046 8.069635 8.394676 7.545853 6.169772 36 H 2.924922 4.245391 5.261083 5.279701 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763881 7.502337 6.511019 42 H 11.934476 12.946261 12.797308 11.611548 10.479506 43 H 11.012984 12.183739 12.307876 11.286793 10.016969 44 H 7.009438 8.170176 8.489749 7.732952 6.498174 45 H 5.364048 6.455483 6.741284 6.028912 4.846376 46 H 6.425906 7.411596 7.280943 6.125788 4.894354 47 H 6.780947 7.934583 8.076252 7.110946 5.798677 48 H 7.825977 8.926862 8.916389 7.805792 6.523916 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535156 5.465444 6.248022 7.018897 7.073668 33 H 3.043401 3.535432 3.903469 3.882117 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065672 36 H 7.287444 8.326984 9.605655 10.008375 9.166594 37 H 8.326532 9.166693 10.530590 11.147766 10.474255 38 H 10.060935 10.677062 12.063189 12.864139 12.365059 39 H 8.193298 8.272412 9.574402 10.688360 10.633565 40 H 5.932035 6.200044 7.551009 8.542376 8.354849 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694715 4.801075 5.517397 5.290663 47 H 4.007777 4.731275 5.657182 5.990694 5.435997 48 H 2.667942 3.178247 3.939111 4.281685 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961666 4.921662 0.000000 35 H 2.796336 7.125309 4.721915 3.516440 0.000000 36 H 7.805340 8.858849 8.519220 5.287654 5.201736 37 H 9.092696 8.513538 9.254338 5.685291 6.805140 38 H 11.009540 9.271939 10.903623 7.066642 8.938739 39 H 9.468697 7.461780 9.518625 5.038157 8.088736 40 H 7.144378 6.516299 7.579638 2.784568 5.628423 41 H 3.371822 5.125749 4.123380 3.185478 4.516188 42 H 3.388289 7.777633 4.644122 6.937030 6.028223 43 H 2.134511 7.867179 3.944001 6.556891 4.533771 44 H 2.798985 5.164916 2.695692 3.630441 2.580867 45 H 4.098878 4.603510 3.799222 2.525206 3.094380 46 H 4.288901 7.318326 6.175764 2.625885 3.062902 47 H 4.442381 8.544993 6.759649 3.896202 2.514974 48 H 3.112250 7.776646 5.646735 3.726852 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305015 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294096 4.960020 4.302056 0.000000 40 H 4.753315 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867458 10.173463 7.452308 5.538379 42 H 11.070583 12.230854 13.938213 11.673698 9.567572 43 H 9.655065 11.096152 13.091501 11.582447 9.261784 44 H 5.956395 7.008703 8.972719 8.261453 6.070545 45 H 4.828861 5.473605 7.276891 6.600836 4.538000 46 H 5.804515 6.861504 8.438867 6.353946 4.009626 47 H 5.388490 6.969292 8.867974 7.527712 5.133074 48 H 6.710683 8.105678 9.918608 8.071393 5.681050 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505841 0.000000 45 H 4.552381 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480495 6.127454 4.755514 4.377113 47 H 4.896287 6.911277 6.020664 4.916137 4.848292 48 H 3.518209 5.184324 4.622898 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993967704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000008 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2235 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2189 1138. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000045 -0.000003064 -0.000001314 2 9 -0.000000961 -0.000001328 -0.000000282 3 9 0.000001072 0.000002999 0.000000949 4 8 0.000000448 0.000000884 0.000000217 5 7 -0.000002066 0.000000761 0.000000888 6 7 -0.000002106 0.000001436 0.000001254 7 7 -0.000003010 0.000002210 0.000001762 8 7 0.000000663 -0.000000883 -0.000000533 9 7 0.000001286 0.000001246 0.000000150 10 6 -0.000002660 0.000002262 0.000001724 11 6 -0.000002544 0.000001303 0.000001300 12 6 -0.000001472 -0.000000266 0.000000310 13 6 -0.000000095 -0.000000019 0.000000050 14 6 0.000000573 -0.000001101 -0.000000609 15 6 0.000001898 -0.000000887 -0.000000928 16 6 0.000000390 -0.000001553 -0.000000819 17 6 0.000000188 -0.000002759 -0.000001222 18 6 0.000000452 -0.000001592 -0.000000700 19 6 0.000001224 0.000000661 0.000000081 20 6 0.000000598 -0.000000962 -0.000000620 21 6 0.000000156 -0.000001513 -0.000000739 22 6 0.000000255 -0.000000920 -0.000000456 23 6 0.000000922 0.000000200 -0.000000260 24 6 0.000001416 0.000000739 -0.000000197 25 6 0.000001175 0.000000171 -0.000000279 26 6 0.000000016 0.000000417 0.000000174 27 6 0.000000532 0.000001529 0.000000478 28 6 0.000000586 0.000001929 0.000000630 29 6 0.000000113 0.000001250 0.000000506 30 6 -0.000000407 0.000000149 0.000000177 31 6 -0.000000528 -0.000000225 0.000000049 32 1 -0.000002871 0.000002993 0.000002094 33 1 -0.000002629 0.000000844 0.000001134 34 1 0.000000505 0.000000569 0.000000102 35 1 0.000000138 -0.000001773 -0.000000785 36 1 0.000000004 -0.000003407 -0.000001436 37 1 -0.000000315 -0.000002388 -0.000000903 38 1 0.000000005 -0.000001386 -0.000000561 39 1 0.000001881 0.000001593 0.000000133 40 1 0.000001566 0.000000576 -0.000000204 41 1 0.000000898 0.000002089 0.000000621 42 1 0.000000164 0.000001593 0.000000621 43 1 -0.000000796 -0.000000425 0.000000054 44 1 -0.000001887 -0.000000923 0.000000171 45 1 -0.000001517 -0.000000597 0.000000187 46 1 0.000002327 -0.000000187 -0.000000755 47 1 0.000002356 -0.000001649 -0.000001378 48 1 0.000002010 -0.000000599 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001286 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 0.000000045 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 Trust test= 0.00D+00 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.65618549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.709578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.946428 6.663992 2 9 0 -2.012774 10.802660 2.890085 3 9 0 2.348964 9.531846 -0.058567 4 8 0 1.107069 8.410613 4.440541 5 7 0 1.134684 11.169445 5.058030 6 7 0 2.181932 10.899807 5.862986 7 7 0 2.704222 12.552582 4.414249 8 7 0 -0.482835 7.355927 6.490464 9 7 0 3.712433 4.226457 12.040553 10 6 0 3.095908 11.753368 5.441930 11 6 0 1.464772 12.150859 4.199237 12 6 0 -0.086647 10.392485 5.137524 13 6 0 -0.045101 9.172593 4.181969 14 6 0 -1.330111 8.307382 4.365554 15 6 0 -1.303072 7.078792 3.446423 16 6 0 -1.462965 7.860275 5.798188 17 6 0 -2.194805 7.255370 8.035204 18 6 0 -0.875944 7.013116 7.769408 19 6 0 2.938040 4.699593 11.321393 20 6 0 0.107557 6.424897 8.696861 21 6 0 -0.142920 6.372981 10.074327 22 6 0 0.779646 5.805105 10.938672 23 6 0 1.975824 5.286839 10.428250 24 6 0 2.242461 5.340914 9.055925 25 6 0 1.310285 5.907874 8.199588 26 6 0 0.060299 9.664763 2.743497 27 6 0 1.174476 9.354229 1.964869 28 6 0 1.264591 9.844105 0.671032 29 6 0 0.284931 10.642525 0.103256 30 6 0 -0.831513 10.958407 0.871072 31 6 0 -0.921437 10.467686 2.162826 32 1 0 4.075784 11.805641 5.894769 33 1 0 0.778513 12.534899 3.456782 34 1 0 0.975842 7.977013 5.303234 35 1 0 -2.195575 8.927437 4.118259 36 1 0 -2.751365 7.050585 8.937655 37 1 0 -1.056998 6.793803 10.479165 38 1 0 0.584516 5.768033 12.004337 39 1 0 3.171533 4.938088 8.668738 40 1 0 1.505958 5.947308 7.134321 41 1 0 1.965199 8.737776 2.372419 42 1 0 0.398067 11.004617 -0.911440 43 1 0 -1.631125 11.579097 0.484361 44 1 0 -0.934576 11.038094 4.903041 45 1 0 -0.171744 10.052228 6.171086 46 1 0 -0.414876 6.478785 3.655030 47 1 0 -2.190701 6.464233 3.610611 48 1 0 -1.282628 7.385450 2.398255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827386 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661104 4.226017 4.800150 0.000000 5 N 5.455200 3.839402 5.507792 2.827227 0.000000 6 N 5.986313 5.142289 6.079804 3.061825 1.348105 7 N 7.641801 5.256934 5.408988 4.439313 2.188829 8 N 2.555538 5.213772 7.459458 2.800418 4.383054 9 N 9.343930 12.639443 13.281375 9.058436 10.178679 10 C 7.259368 5.789162 5.979010 4.016500 2.082005 11 C 6.584737 3.952828 5.076408 3.765052 1.345234 12 C 4.072784 2.988176 5.802781 2.416311 1.449702 13 C 4.022304 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978162 5.882836 2.440517 3.840071 15 C 3.723091 3.831498 5.624926 2.927592 5.027263 16 C 1.734243 4.173366 7.185161 2.958234 4.271560 17 C 1.717015 6.252092 9.557056 5.015831 5.938775 18 C 2.539577 6.281785 8.832963 4.119065 5.354370 19 C 8.188857 11.525838 12.377447 8.029337 9.183725 20 C 3.984578 7.574910 9.556911 4.801911 6.066862 21 C 4.696789 8.644752 10.902452 6.119964 7.057023 22 C 6.071794 9.876888 11.717109 7.008680 7.967694 23 C 6.755482 10.156630 11.319570 6.809212 8.009485 24 C 6.293524 9.271207 10.032409 5.658087 7.154168 25 C 4.977551 7.949370 9.077949 4.520557 6.130608 26 C 5.240630 2.369373 3.620390 2.355542 2.962336 27 C 6.417446 3.621123 2.346331 2.650265 3.586675 28 C 7.575655 4.072363 1.343759 4.035952 4.584664 29 C 7.801425 3.615453 2.349474 4.946653 5.054652 30 C 6.868319 2.344364 3.607595 4.794836 4.630451 31 C 5.548498 1.353561 4.062747 3.678909 3.619710 32 H 8.064232 6.863282 6.602596 4.738594 3.123292 33 H 6.733521 3.333629 4.882860 4.252701 2.134318 34 H 4.167525 4.768584 5.749077 0.974407 3.205773 35 H 2.834133 2.249064 6.201937 3.358337 4.123154 36 H 2.452944 7.155186 10.634944 6.079574 6.864247 37 H 4.417863 8.635889 11.407947 6.615303 7.303316 38 H 6.771310 10.731402 12.759045 8.029154 8.816413 39 H 7.120636 9.729495 9.896721 5.847914 7.484370 40 H 4.918397 7.346391 8.080669 3.671980 5.632011 41 H 6.582740 4.511761 2.586023 2.262864 3.716891 42 H 8.833882 4.506055 2.588908 5.989594 6.017004 43 H 7.290982 2.556563 4.508561 5.760934 5.360593 44 H 4.095664 2.295633 6.137424 3.359446 2.079209 45 H 3.531190 3.836341 6.740427 2.706483 2.047883 46 H 4.207319 4.672720 5.545340 2.581724 5.135352 47 H 3.480907 4.401450 6.594064 3.918222 5.940726 48 H 4.619022 3.528786 4.881747 3.306439 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478147 6.439971 0.000000 9 N 9.221625 11.335844 7.628718 0.000000 10 C 1.319548 1.359518 5.765788 10.028774 0.000000 11 C 2.201706 1.320549 5.659882 11.372527 2.088753 12 C 2.435184 3.602513 3.347849 10.005234 3.474669 13 C 3.281580 4.363148 2.970023 10.017019 4.256036 14 C 4.614913 5.856616 2.477577 10.049220 5.711659 15 C 5.708343 6.852552 3.164772 10.351337 6.721959 16 C 4.746391 6.426389 1.301641 8.885747 6.005532 17 C 6.095595 8.072932 2.308068 7.753232 7.412739 18 C 5.300134 7.400025 1.381214 6.860128 6.607779 19 C 8.295093 10.461011 6.488171 1.157901 9.184157 20 C 5.688470 7.914035 2.466488 5.385958 6.922240 21 C 6.605489 8.850433 3.731728 4.830875 7.803695 22 C 7.327004 9.581259 4.877034 3.508207 8.423839 23 C 7.238062 9.459905 5.082548 2.596101 8.242207 24 C 6.410915 8.588745 4.250777 3.508680 7.410054 25 C 5.580222 7.773287 2.869362 4.832234 6.705440 26 C 3.969618 4.256905 4.434578 11.373148 4.567136 27 C 4.312667 4.309182 5.217365 11.586832 4.640875 28 C 5.377026 4.839428 6.565844 12.915723 5.455316 29 C 6.069538 5.299618 7.224099 13.979011 6.134900 30 C 5.831251 5.253277 6.684086 13.810282 6.078597 31 C 4.848589 4.749853 5.348259 12.569614 5.342711 32 H 2.099577 2.151986 6.398110 9.764564 1.080719 33 H 3.230003 2.150677 6.133186 12.301187 3.149908 34 H 3.211028 4.971259 1.980657 8.182119 4.332986 35 H 5.108511 6.102237 3.321217 10.943789 6.143109 36 H 6.971910 8.971990 3.350852 7.706125 8.278095 37 H 6.975603 9.170251 4.068831 5.637080 8.198636 38 H 8.161069 10.398687 5.836390 3.487354 9.230195 39 H 6.662856 8.734963 4.893385 3.488284 7.540958 40 H 5.157565 7.243222 2.520725 5.648095 6.253195 41 H 4.111619 4.389530 4.986048 10.810996 4.449067 42 H 7.006141 6.006456 8.299223 14.989416 6.942931 43 H 6.628005 5.931858 7.431488 14.702398 6.852205 44 H 3.263930 3.971580 4.035138 10.905832 4.128780 45 H 2.520537 4.196359 2.732914 9.136579 3.755409 46 H 5.582465 6.869949 2.968785 9.613774 6.583300 47 H 6.623249 7.853286 3.464892 10.531788 7.699150 48 H 6.029780 6.830700 4.169738 11.309456 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550145 0.000000 14 C 4.755139 2.547508 1.559982 0.000000 15 C 5.826967 3.914086 2.550984 1.534590 0.000000 16 C 5.434832 2.956825 2.518865 1.506650 2.483361 17 C 7.216160 4.762601 4.810862 3.914174 4.677957 18 C 6.679931 4.355449 4.268883 3.669825 4.344531 19 C 10.412348 8.932971 8.937462 8.922833 9.255419 20 C 7.406570 5.333698 5.287474 4.936685 5.475815 21 C 8.395548 6.366443 6.524360 6.143405 6.765592 22 C 9.282132 7.446330 7.594289 7.342912 7.879962 23 C 9.283133 7.636307 7.628844 7.537187 7.918850 24 C 8.400451 6.804188 6.608340 6.600211 6.859850 25 C 7.416302 5.607084 5.351329 5.237285 5.549168 26 C 3.205058 2.506499 1.523989 2.531164 3.006680 27 C 3.591352 3.568493 2.536906 3.623828 3.675711 28 C 4.220120 4.698523 3.806954 4.769013 4.684297 29 C 4.521521 5.054151 4.348048 5.121370 5.137967 30 C 4.215631 4.367803 3.843125 4.414514 4.680406 31 C 3.560061 3.090527 2.553854 3.112224 3.643881 32 H 3.132314 4.460523 5.181537 6.618159 7.567668 33 H 1.081516 2.857155 3.536854 4.810827 5.839709 34 H 4.344979 2.644020 1.931054 2.511137 3.073760 35 H 4.878027 2.762760 2.165340 1.093001 2.159957 36 H 8.138870 5.719266 5.868844 4.950112 5.679083 37 H 8.631041 6.513464 6.807147 6.304106 7.042815 38 H 10.121013 8.305970 8.554349 8.274364 8.861094 39 H 8.655261 7.268814 6.957648 7.080560 7.202588 40 H 6.862977 5.126713 4.639464 4.612950 4.771949 41 H 3.903437 3.820202 2.739497 3.875164 3.819333 42 H 5.345161 6.099149 5.430978 6.173195 6.107122 43 H 4.869476 5.044342 4.688181 5.085114 5.397608 44 H 2.736870 1.091228 2.188882 2.811073 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188677 46 H 6.000138 4.197924 2.769656 2.164778 1.091979 47 H 6.785770 4.710591 3.502179 2.169735 1.092029 48 H 5.787993 4.239838 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024379 2.501949 3.721251 1.401016 22 C 5.973073 4.402358 3.774189 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539875 4.939266 3.765081 2.455090 2.421107 25 C 4.155660 3.758780 2.487210 3.722257 1.400410 26 C 3.861042 6.236411 5.759128 10.320591 6.778016 27 C 4.886954 7.253015 6.586175 10.598129 7.418828 28 C 6.137008 8.538149 7.936203 11.945569 8.800206 29 C 6.574823 8.974280 8.560965 12.969349 9.574439 30 C 5.854367 8.178987 7.946970 12.751137 9.092718 31 C 4.506407 6.813609 6.585582 11.491119 7.752198 32 H 6.800954 8.037831 7.141581 9.013247 7.249203 33 H 5.688454 7.594471 7.199031 11.309627 8.077172 34 H 2.491262 4.247050 3.231134 7.128109 3.831408 35 H 2.120782 4.258905 4.328619 9.803765 5.703571 36 H 3.488815 1.079868 2.209844 6.601417 2.936479 37 H 4.818061 2.735068 2.724640 4.588615 2.160761 38 H 6.861920 5.068611 4.649495 2.673397 3.405637 39 H 6.185289 5.879519 4.636443 2.673571 3.405780 40 H 3.776135 4.027191 2.685654 4.597741 2.150616 41 H 4.925262 7.181246 6.338299 9.865976 6.985614 42 H 7.639989 10.041030 9.639103 13.994534 10.647895 43 H 6.488041 8.719379 8.630782 13.625201 9.850581 44 H 3.343504 5.070269 4.941654 9.816771 6.063060 45 H 2.571179 3.923025 3.505243 8.052771 4.428891 46 H 2.756834 4.791363 4.174470 8.554572 5.069112 47 H 2.695186 4.494767 4.396072 9.427306 5.581530 48 H 3.437663 5.711758 5.399381 10.229871 6.521328 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038544 9.087096 9.049359 7.956397 6.741336 27 C 8.739947 9.658225 9.424152 8.217686 7.125133 28 C 10.121844 11.044144 10.792490 9.567727 8.495596 29 C 10.855151 11.876515 11.753638 10.587223 9.434981 30 C 10.305347 11.424050 11.462438 10.392178 9.154361 31 C 8.942290 10.082104 10.176077 9.154718 7.887647 32 H 8.048600 8.503641 8.213225 7.426081 6.909691 33 H 9.089013 10.063240 10.127650 9.232928 8.166666 34 H 5.156343 6.042668 5.873908 4.757735 3.575200 35 H 6.798043 8.069631 8.394673 7.545851 6.169771 36 H 2.924920 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131637 8.763875 7.502320 6.511003 42 H 11.934479 12.946261 12.797300 11.611533 10.479492 43 H 11.012985 12.183736 12.307865 11.286776 10.016955 44 H 7.009436 8.170164 8.489718 7.732909 6.498137 45 H 5.364045 6.455468 6.741248 6.028861 4.846328 46 H 6.425926 7.411624 7.280982 6.125836 4.894398 47 H 6.780955 7.934601 8.076286 7.110993 5.798720 48 H 7.825989 8.926881 8.916418 7.805829 6.523948 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535160 5.465448 6.248029 7.018905 7.073677 33 H 3.043400 3.535428 3.903466 3.882118 3.429782 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969547 5.021422 4.065676 36 H 7.287453 8.326989 9.605660 10.008383 9.166606 37 H 8.326543 9.166705 10.530602 11.147776 10.474264 38 H 10.060938 10.677068 12.063195 12.864142 12.365060 39 H 8.193272 8.272388 9.574379 10.688337 10.633541 40 H 5.932009 6.200018 7.550986 8.542356 8.354829 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916487 4.968058 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347706 3.694707 4.801065 5.517386 5.290653 47 H 4.007777 4.731274 5.657181 5.990694 5.435997 48 H 2.667942 3.178250 3.939113 4.281682 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972797 4.165045 0.000000 34 H 4.434555 4.961647 4.921650 0.000000 35 H 2.796339 7.125307 4.721920 3.516441 0.000000 36 H 7.805352 8.858876 8.519255 5.287661 5.201736 37 H 9.092705 8.513557 9.254357 5.685304 6.805136 38 H 11.009540 9.271919 10.903614 7.066648 8.938735 39 H 9.468672 7.461626 9.518538 5.038129 8.088734 40 H 7.144356 6.516176 7.579566 2.784530 5.628423 41 H 3.371822 5.125751 4.123373 3.185477 4.516190 42 H 3.388289 7.777643 4.644122 6.937030 6.028227 43 H 2.134511 7.867189 3.944008 6.556891 4.533775 44 H 2.798985 5.164917 2.695693 3.630436 2.580867 45 H 4.098877 4.603510 3.799222 2.525200 3.094374 46 H 4.288893 7.318323 6.175758 2.625902 3.062902 47 H 4.442381 8.544990 6.759650 3.896213 2.514976 48 H 3.112245 7.776650 5.646734 3.726868 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305010 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294099 4.960020 4.302057 0.000000 40 H 4.753319 4.298055 4.959663 2.479334 0.000000 41 H 8.258022 8.867471 10.173471 7.452282 5.538351 42 H 11.070590 12.230864 13.938216 11.673675 9.567553 43 H 9.655078 11.096160 13.091500 11.582424 9.261766 44 H 5.956430 7.008720 8.972714 8.261397 6.070496 45 H 4.828893 5.473623 7.276886 6.600772 4.537937 46 H 5.804504 6.861514 8.438892 6.354002 4.009681 47 H 5.388464 6.969285 8.867985 7.527770 5.133131 48 H 6.710669 8.105681 9.918623 8.071437 5.681091 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523193 6.480484 6.127445 4.755514 4.377116 47 H 4.896287 6.911277 6.020664 4.916140 4.848291 48 H 3.518215 5.184321 4.622890 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359450 0.0722541 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8998384010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000030 -0.000016 0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2036 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2416 613. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000209 -0.000003007 -0.000001292 2 9 -0.000001020 -0.000001349 -0.000000205 3 9 0.000001185 0.000002995 0.000000864 4 8 0.000000479 0.000000735 0.000000367 5 7 -0.000002176 0.000001036 0.000000912 6 7 -0.000001983 0.000001355 0.000001254 7 7 -0.000003027 0.000002317 0.000001923 8 7 0.000000521 -0.000000967 -0.000000678 9 7 0.000001150 0.000001232 0.000000045 10 6 -0.000002701 0.000002264 0.000001700 11 6 -0.000002557 0.000000993 0.000001157 12 6 -0.000001500 -0.000000546 0.000000276 13 6 -0.000000133 0.000000296 -0.000000050 14 6 0.000000683 -0.000001192 -0.000000629 15 6 0.000001983 -0.000000805 -0.000000856 16 6 0.000000371 -0.000001592 -0.000000711 17 6 -0.000000010 -0.000002651 -0.000001101 18 6 0.000000418 -0.000001534 -0.000000910 19 6 0.000001200 0.000000782 0.000000009 20 6 0.000000707 -0.000001010 -0.000000479 21 6 0.000000191 -0.000001514 -0.000000660 22 6 0.000000545 -0.000001034 -0.000000603 23 6 0.000000864 0.000000168 -0.000000105 24 6 0.000001332 0.000000713 0.000000036 25 6 0.000001246 0.000000141 -0.000000339 26 6 -0.000000038 0.000000428 0.000000131 27 6 0.000000548 0.000001547 0.000000486 28 6 0.000000375 0.000001949 0.000000836 29 6 0.000000180 0.000001259 0.000000377 30 6 -0.000000389 0.000000116 0.000000182 31 6 -0.000000349 -0.000000323 0.000000114 32 1 -0.000002888 0.000003031 0.000002097 33 1 -0.000002595 0.000000871 0.000001112 34 1 0.000000517 0.000000612 0.000000017 35 1 0.000000081 -0.000001756 -0.000000828 36 1 0.000000056 -0.000003417 -0.000001439 37 1 -0.000000329 -0.000002337 -0.000000919 38 1 0.000000019 -0.000001376 -0.000000606 39 1 0.000001849 0.000001571 0.000000130 40 1 0.000001522 0.000000581 -0.000000223 41 1 0.000000880 0.000002142 0.000000598 42 1 0.000000149 0.000001580 0.000000642 43 1 -0.000000827 -0.000000434 0.000000044 44 1 -0.000001897 -0.000000873 0.000000106 45 1 -0.000001488 -0.000000538 0.000000211 46 1 0.000002295 -0.000000168 -0.000000776 47 1 0.000002320 -0.000001668 -0.000001379 48 1 0.000002033 -0.000000622 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003417 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000057 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.27D-11 DEPred=-1.71D-11 R= 7.45D-01 Trust test= 7.45D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.27611086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08671 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12098 0.00000 0.00000 0.00000 0.00000 3.12098 D3 0.00719 -0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23393 -0.00000 0.00000 0.00001 0.00001 1.23394 D6 -0.88611 0.00000 0.00000 0.00001 0.00001 -0.88610 D7 -2.98417 0.00000 0.00000 0.00001 0.00001 -2.98416 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.712400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.946487 6.664013 2 9 0 -2.012779 10.802640 2.890074 3 9 0 2.348978 9.531851 -0.058561 4 8 0 1.107080 8.410632 4.440553 5 7 0 1.134665 11.169473 5.058020 6 7 0 2.181916 10.899853 5.862978 7 7 0 2.704185 12.552626 4.414230 8 7 0 -0.482830 7.355919 6.490467 9 7 0 3.712406 4.226373 12.040536 10 6 0 3.095881 11.753423 5.441917 11 6 0 1.464741 12.150883 4.199219 12 6 0 -0.086656 10.392497 5.137519 13 6 0 -0.045095 9.172600 4.181972 14 6 0 -1.330098 8.307378 4.365557 15 6 0 -1.303039 7.078780 3.446439 16 6 0 -1.462954 7.860285 5.798195 17 6 0 -2.194788 7.255422 8.035224 18 6 0 -0.875936 7.013131 7.769418 19 6 0 2.938020 4.699528 11.321382 20 6 0 0.107559 6.424893 8.696866 21 6 0 -0.142906 6.372992 10.074334 22 6 0 0.779652 5.805097 10.938674 23 6 0 1.975812 5.286795 10.428245 24 6 0 2.242437 5.340855 9.055917 25 6 0 1.310269 5.907835 8.199585 26 6 0 0.060305 9.664762 2.743498 27 6 0 1.174487 9.354235 1.964874 28 6 0 1.264600 9.844104 0.671035 29 6 0 0.284934 10.642511 0.103251 30 6 0 -0.831515 10.958386 0.871063 31 6 0 -0.921437 10.467673 2.162819 32 1 0 4.075757 11.805713 5.894756 33 1 0 0.778478 12.534909 3.456761 34 1 0 0.975851 7.977027 5.303243 35 1 0 -2.195567 8.927422 4.118250 36 1 0 -2.751344 7.050660 8.937683 37 1 0 -1.056969 6.793841 10.479178 38 1 0 0.584531 5.768036 12.004342 39 1 0 3.171494 4.938001 8.668723 40 1 0 1.505932 5.947257 7.134316 41 1 0 1.965215 8.737792 2.372429 42 1 0 0.398069 11.004597 -0.911447 43 1 0 -1.631133 11.579066 0.484346 44 1 0 -0.934593 11.038095 4.903031 45 1 0 -0.171749 10.052246 6.171084 46 1 0 -0.414842 6.478781 3.655061 47 1 0 -2.190666 6.464216 3.610624 48 1 0 -1.282587 7.385427 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827359 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455160 3.839396 5.507791 2.827230 0.000000 6 N 5.986278 5.142283 6.079799 3.061827 1.348105 7 N 7.641760 5.256924 5.408984 4.439318 2.188828 8 N 2.555538 5.213776 7.459462 2.800425 4.383080 9 N 9.343930 12.639462 13.281385 9.058449 10.178749 10 C 7.259331 5.789154 5.979005 4.016505 2.082005 11 C 6.584694 3.952817 5.076405 3.765055 1.345234 12 C 4.072744 2.988173 5.802782 2.416311 1.449703 13 C 4.022288 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882835 2.440517 3.840071 15 C 3.723116 3.831502 5.624928 2.927588 5.027262 16 C 1.734242 4.173360 7.185162 2.958235 4.271558 17 C 1.717015 6.252076 9.557055 5.015826 5.938754 18 C 2.539577 6.281783 8.832965 4.119066 5.354379 19 C 8.188857 11.525855 12.377456 8.029349 9.183789 20 C 3.984578 7.574915 9.556916 4.801916 6.066892 21 C 4.696790 8.644756 10.902451 6.119962 7.057041 22 C 6.071795 9.876897 11.717110 7.008681 7.967727 23 C 6.755482 10.156645 11.319578 6.809222 8.009541 24 C 6.293524 9.271224 10.032423 5.658105 7.154239 25 C 4.977551 7.949382 9.077961 4.520576 6.130669 26 C 5.240617 2.369373 3.620390 2.355542 2.962333 27 C 6.417439 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584662 29 C 7.801413 3.615453 2.349474 4.946655 5.054648 30 C 6.868303 2.344365 3.607594 4.794837 4.630446 31 C 5.548479 1.353561 4.062746 3.678909 3.619705 32 H 8.064198 6.863274 6.602590 4.738599 3.123292 33 H 6.733477 3.333617 4.882859 4.252703 2.134318 34 H 4.167516 4.768583 5.749077 0.974407 3.205787 35 H 2.834130 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155167 10.634942 6.079568 6.864217 37 H 4.417864 8.635888 11.407941 6.615295 7.303313 38 H 6.771311 10.731409 12.759044 8.029152 8.816437 39 H 7.120635 9.729516 9.896741 5.847940 7.484457 40 H 4.918395 7.346405 8.080687 3.672010 5.632085 41 H 6.582737 4.511761 2.586023 2.262866 3.716891 42 H 8.833871 4.506055 2.588907 5.989596 6.017000 43 H 7.290962 2.556563 4.508561 5.760934 5.360587 44 H 4.095614 2.295631 6.137427 3.359446 2.079209 45 H 3.531148 3.836341 6.740426 2.706481 2.047883 46 H 4.207341 4.672726 5.545351 2.581723 5.135354 47 H 3.480949 4.401450 6.594063 3.918220 5.940726 48 H 4.619046 3.528796 4.881742 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439998 0.000000 9 N 9.221712 11.335940 7.628718 0.000000 10 C 1.319547 1.359518 5.765819 10.028876 0.000000 11 C 2.201706 1.320549 5.659905 11.372603 2.088753 12 C 2.435184 3.602513 3.347869 10.005279 3.474669 13 C 3.281580 4.363148 2.970032 10.017036 4.256036 14 C 4.614915 5.856615 2.477575 10.049217 5.711661 15 C 5.708343 6.852551 3.164752 10.351301 6.721958 16 C 4.746393 6.426388 1.301641 8.885747 6.005534 17 C 6.095578 8.072911 2.308068 7.753232 7.412721 18 C 5.300149 7.400037 1.381214 6.860128 6.607795 19 C 8.295173 10.461097 6.488171 1.157900 9.184251 20 C 5.688510 7.914072 2.466488 5.385958 6.922282 21 C 6.605513 8.850456 3.731729 4.830875 7.803722 22 C 7.327045 9.581302 4.877034 3.508206 8.423886 23 C 7.238133 9.459978 5.082548 2.596101 8.242287 24 C 6.411006 8.588836 4.250776 3.508679 7.410155 25 C 5.580300 7.773362 2.869361 4.832234 6.705524 26 C 3.969615 4.256901 4.434583 11.373164 4.567132 27 C 4.312663 4.309179 5.217370 11.586844 4.640871 28 C 5.377020 4.839422 6.565848 12.915735 5.455310 29 C 6.069532 5.299609 7.224103 13.979026 6.134892 30 C 5.831244 5.253267 6.684089 13.810299 6.078588 31 C 4.848583 4.749844 5.348263 12.569631 5.342704 32 H 2.099577 2.151986 6.398144 9.764683 1.080719 33 H 3.230004 2.150677 6.133205 12.301256 3.149908 34 H 3.211045 4.971276 1.980663 8.182131 4.333004 35 H 5.108514 6.102235 3.321220 10.943794 6.143109 36 H 6.971884 8.971959 3.350852 7.706125 8.278068 37 H 6.975602 9.170250 4.068832 5.637080 8.198636 38 H 8.161099 10.398720 5.836390 3.487354 9.230231 39 H 6.662969 8.735078 4.893384 3.488284 7.541086 40 H 5.157661 7.243312 2.520722 5.648095 6.253296 41 H 4.111617 4.389531 4.986053 10.811007 4.449066 42 H 7.006134 6.006447 8.299227 14.989431 6.942922 43 H 6.627998 5.931846 7.431491 14.702416 6.852195 44 H 3.263930 3.971579 4.035153 10.905876 4.128779 45 H 2.520537 4.196359 2.732939 9.136625 3.755408 46 H 5.582466 6.869953 2.968757 9.613725 6.583303 47 H 6.623251 7.853285 3.464871 10.531744 7.699151 48 H 6.029775 6.830695 4.169721 11.309417 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434828 2.956820 2.518863 1.506650 2.483361 17 C 7.216137 4.762578 4.810853 3.914174 4.677967 18 C 6.679939 4.355452 4.268884 3.669824 4.344522 19 C 10.412418 8.933012 8.937479 8.922831 9.255385 20 C 7.406600 5.333718 5.287482 4.936683 5.475796 21 C 8.395566 6.366453 6.524363 6.143404 6.765578 22 C 9.282166 7.446350 7.594295 7.342910 7.879941 23 C 9.283192 7.636343 7.628858 7.537184 7.918819 24 C 8.400525 6.804234 6.608360 6.600208 6.859813 25 C 7.416363 5.607124 5.351348 5.237281 5.549134 26 C 3.205053 2.506499 1.523988 2.531164 3.006683 27 C 3.591348 3.568493 2.536906 3.623828 3.675713 28 C 4.220115 4.698522 3.806954 4.769012 4.684299 29 C 4.521513 5.054151 4.348047 5.121369 5.137971 30 C 4.215622 4.367802 3.843124 4.414512 4.680411 31 C 3.560052 3.090526 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181538 6.618161 7.567668 33 H 1.081516 2.857155 3.536852 4.810823 5.839706 34 H 4.344992 2.644027 1.931056 2.511133 3.073745 35 H 4.878023 2.762762 2.165340 1.093001 2.159957 36 H 8.138839 5.719238 5.868833 4.950113 5.679097 37 H 8.631038 6.513459 6.807143 6.304107 7.042810 38 H 10.121040 8.305985 8.554353 8.274364 8.861076 39 H 8.655353 7.268870 6.957673 7.080556 7.202544 40 H 6.863050 5.126762 4.639489 4.612945 4.771907 41 H 3.903437 3.820202 2.739498 3.875165 3.819333 42 H 5.345154 6.099149 5.430978 6.173194 6.107125 43 H 4.869465 5.044341 4.688180 5.085112 5.397612 44 H 2.736870 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188677 46 H 6.000140 4.197923 2.769659 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487210 3.722257 1.400410 26 C 3.861040 6.236404 5.759129 10.320605 6.778022 27 C 4.886955 7.253011 6.586176 10.598140 7.418833 28 C 6.137007 8.538145 7.936204 11.945580 8.800211 29 C 6.574822 8.974274 8.560965 12.969362 9.574443 30 C 5.854364 8.178977 7.946969 12.751151 9.092723 31 C 4.506403 6.813598 6.585581 11.491134 7.752204 32 H 6.800959 8.037816 7.141600 9.013355 7.249250 33 H 5.688448 7.594447 7.199036 11.309689 8.077198 34 H 2.491260 4.247045 3.231134 7.128121 3.831413 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818063 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776133 4.027190 2.685653 4.597742 2.150615 41 H 4.925265 7.181246 6.338302 9.865986 6.985620 42 H 7.639987 10.041023 9.639103 13.994547 10.647899 43 H 6.488036 8.719368 8.630780 13.625217 9.850585 44 H 3.343494 5.070240 4.941654 9.816811 6.063076 45 H 2.571177 3.923000 3.505249 8.052814 4.428914 46 H 2.756831 4.791369 4.174454 8.554525 5.069083 47 H 2.695189 4.494787 4.396065 9.427265 5.581509 48 H 3.437663 5.711768 5.399372 10.229835 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038545 9.087101 9.049371 7.956414 6.741350 27 C 8.739947 9.658228 9.424162 8.217702 7.125147 28 C 10.121844 11.044147 10.792499 9.567741 8.495609 29 C 10.855152 11.876520 11.753649 10.587238 9.434993 30 C 10.305349 11.424056 11.462450 10.392193 9.154373 31 C 8.942292 10.082111 10.176090 9.154734 7.887659 32 H 8.048630 8.503694 8.213317 7.426197 6.909785 33 H 9.089029 10.063270 10.127702 9.232992 8.166719 34 H 5.156342 6.042671 5.873918 4.757753 3.575219 35 H 6.798048 8.069636 8.394676 7.545853 6.169771 36 H 2.924921 4.245390 5.261084 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131638 8.763884 7.502336 6.511018 42 H 11.934480 12.946266 12.797310 11.611547 10.479504 43 H 11.012988 12.183743 12.307878 11.286791 10.016967 44 H 7.009445 8.170183 8.489752 7.732950 6.498172 45 H 5.364057 6.455491 6.741288 6.028911 4.846374 46 H 6.425901 7.411592 7.280939 6.125786 4.894352 47 H 6.780943 7.934580 8.076250 7.110946 5.798678 48 H 7.825975 8.926859 8.916386 7.805790 6.523914 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465444 6.248022 7.018896 7.073668 33 H 3.043396 3.535426 3.903462 3.882111 3.429772 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021996 4.969542 5.021417 4.065671 36 H 7.287444 8.326984 9.605655 10.008375 9.166593 37 H 8.326539 9.166700 10.530597 11.147772 10.474261 38 H 10.060941 10.677068 12.063195 12.864145 12.365065 39 H 8.193294 8.272409 9.574399 10.688357 10.633561 40 H 5.932029 6.200038 7.551004 8.542371 8.354843 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347714 3.694716 4.801076 5.517398 5.290664 47 H 4.007777 4.731274 5.657181 5.990693 5.435996 48 H 2.667941 3.178246 3.939110 4.281684 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961667 4.921660 0.000000 35 H 2.796335 7.125309 4.721914 3.516440 0.000000 36 H 7.805339 8.858851 8.519222 5.287655 5.201736 37 H 9.092702 8.513558 9.254354 5.685297 6.805143 38 H 11.009545 9.271960 10.903638 7.066647 8.938741 39 H 9.468693 7.461773 9.518618 5.038153 8.088734 40 H 7.144372 6.516288 7.579628 2.784561 5.628421 41 H 3.371822 5.125750 4.123374 3.185478 4.516188 42 H 3.388289 7.777633 4.644116 6.937030 6.028222 43 H 2.134511 7.867178 3.943997 6.556891 4.533769 44 H 2.798985 5.164916 2.695694 3.630441 2.580867 45 H 4.098878 4.603510 3.799223 2.525207 3.094381 46 H 4.288902 7.318327 6.175761 2.625884 3.062902 47 H 4.442381 8.544993 6.759645 3.896201 2.514974 48 H 3.112251 7.776645 5.646730 3.726850 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305010 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294099 4.960019 4.302056 0.000000 40 H 4.753318 4.298055 4.959663 2.479335 0.000000 41 H 8.258021 8.867465 10.173469 7.452304 5.538374 42 H 11.070582 12.230861 13.938219 11.673694 9.567567 43 H 9.655063 11.096158 13.091507 11.582444 9.261779 44 H 5.956394 7.008714 8.972729 8.261448 6.070537 45 H 4.828862 5.473618 7.276903 6.600832 4.537991 46 H 5.804514 6.861499 8.438862 6.353945 4.009626 47 H 5.388491 6.969287 8.867969 7.527713 5.133078 48 H 6.710683 8.105676 9.918605 8.071390 5.681049 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523201 6.480496 6.127455 4.755514 4.377113 47 H 4.896287 6.911276 6.020663 4.916137 4.848293 48 H 3.518207 5.184324 4.622899 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993959205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000041 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3110. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3092 1481. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000218 -0.000003095 -0.000001299 2 9 -0.000001004 -0.000001280 -0.000000266 3 9 0.000000968 0.000003008 0.000001047 4 8 0.000000433 0.000000979 0.000000181 5 7 -0.000001816 0.000000298 0.000001086 6 7 -0.000002446 0.000001738 0.000001064 7 7 -0.000002692 0.000002236 0.000001727 8 7 0.000000703 -0.000000831 -0.000000308 9 7 0.000001417 0.000001229 0.000000253 10 6 -0.000002641 0.000002176 0.000001733 11 6 -0.000002769 0.000001370 0.000001493 12 6 -0.000001250 0.000000039 0.000000306 13 6 -0.000000081 -0.000000254 0.000000167 14 6 0.000000474 -0.000001015 -0.000000701 15 6 0.000001841 -0.000000923 -0.000000936 16 6 0.000000621 -0.000001648 -0.000000728 17 6 0.000000282 -0.000002816 -0.000001233 18 6 0.000000547 -0.000001530 -0.000000999 19 6 0.000000842 0.000000819 -0.000000242 20 6 0.000000503 -0.000000943 -0.000000635 21 6 0.000000114 -0.000001522 -0.000000687 22 6 0.000000304 -0.000000972 -0.000000452 23 6 0.000001177 0.000000092 -0.000000183 24 6 0.000001429 0.000000753 -0.000000082 25 6 0.000001238 0.000000154 -0.000000281 26 6 -0.000000053 0.000000411 0.000000270 27 6 0.000000594 0.000001493 0.000000441 28 6 0.000000753 0.000001938 0.000000390 29 6 0.000000028 0.000001249 0.000000636 30 6 -0.000000396 0.000000157 0.000000152 31 6 -0.000000581 -0.000000162 -0.000000147 32 1 -0.000002852 0.000002987 0.000002081 33 1 -0.000002721 0.000000901 0.000001039 34 1 0.000000475 0.000000547 0.000000126 35 1 0.000000157 -0.000001778 -0.000000777 36 1 -0.000000029 -0.000003409 -0.000001424 37 1 -0.000000327 -0.000002417 -0.000000903 38 1 -0.000000036 -0.000001387 -0.000000564 39 1 0.000001860 0.000001646 0.000000122 40 1 0.000001578 0.000000592 -0.000000187 41 1 0.000000922 0.000002042 0.000000651 42 1 0.000000181 0.000001593 0.000000624 43 1 -0.000000762 -0.000000432 0.000000082 44 1 -0.000001936 -0.000000956 0.000000184 45 1 -0.000001568 -0.000000655 0.000000149 46 1 0.000002366 -0.000000207 -0.000000733 47 1 0.000002375 -0.000001638 -0.000001373 48 1 0.000001998 -0.000000578 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 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 0.000000552 RMS 0.000000109 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 2.18D-11 DEPred=-1.71D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.75814498D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29026 0.70974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.396255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946451 6.664001 2 9 0 -2.012776 10.802654 2.890079 3 9 0 2.348967 9.531842 -0.058566 4 8 0 1.107072 8.410621 4.440546 5 7 0 1.134678 11.169456 5.058026 6 7 0 2.181925 10.899825 5.862986 7 7 0 2.704214 12.552594 4.414241 8 7 0 -0.482833 7.355927 6.490466 9 7 0 3.712425 4.226425 12.040544 10 6 0 3.095900 11.753386 5.441927 11 6 0 1.464766 12.150865 4.199227 12 6 0 -0.086650 10.392492 5.137522 13 6 0 -0.045100 9.172597 4.181970 14 6 0 -1.330108 8.307383 4.365556 15 6 0 -1.303062 7.078790 3.446430 16 6 0 -1.462962 7.860282 5.798192 17 6 0 -2.194799 7.255390 8.035212 18 6 0 -0.875941 7.013123 7.769412 19 6 0 2.938034 4.699569 11.321388 20 6 0 0.107558 6.424897 8.696863 21 6 0 -0.142919 6.372974 10.074328 22 6 0 0.779644 5.805090 10.938671 23 6 0 1.975821 5.286823 10.428248 24 6 0 2.242458 5.340904 9.055923 25 6 0 1.310285 5.907872 8.199588 26 6 0 0.060300 9.664763 2.743497 27 6 0 1.174478 9.354229 1.964871 28 6 0 1.264593 9.844101 0.671032 29 6 0 0.284931 10.642516 0.103253 30 6 0 -0.831514 10.958397 0.871067 31 6 0 -0.921438 10.467681 2.162823 32 1 0 4.075775 11.805665 5.894769 33 1 0 0.778508 12.534899 3.456769 34 1 0 0.975844 7.977020 5.303239 35 1 0 -2.195573 8.927435 4.118258 36 1 0 -2.751358 7.050612 8.937666 37 1 0 -1.056997 6.793796 10.479169 38 1 0 0.584513 5.768013 12.004336 39 1 0 3.171528 4.938077 8.668734 40 1 0 1.505958 5.947311 7.134321 41 1 0 1.965203 8.737780 2.372423 42 1 0 0.398067 11.004604 -0.911445 43 1 0 -1.631128 11.579084 0.484353 44 1 0 -0.934581 11.038098 4.903035 45 1 0 -0.171747 10.052239 6.171085 46 1 0 -0.414866 6.478786 3.655042 47 1 0 -2.190691 6.464230 3.610619 48 1 0 -1.282617 7.385443 2.398261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827378 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661101 4.226017 4.800151 0.000000 5 N 5.455187 3.839401 5.507793 2.827227 0.000000 6 N 5.986300 5.142288 6.079807 3.061827 1.348105 7 N 7.641788 5.256934 5.408987 4.439312 2.188829 8 N 2.555538 5.213774 7.459459 2.800420 4.383063 9 N 9.343930 12.639451 13.281376 9.058440 10.178705 10 C 7.259355 5.789161 5.979013 4.016501 2.082005 11 C 6.584724 3.952827 5.076406 3.765050 1.345234 12 C 4.072772 2.988175 5.802782 2.416311 1.449702 13 C 4.022300 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723099 3.831499 5.624925 2.927591 5.027263 16 C 1.734242 4.173365 7.185161 2.958234 4.271559 17 C 1.717015 6.252089 9.557055 5.015829 5.938769 18 C 2.539577 6.281786 8.832963 4.119065 5.354374 19 C 8.188857 11.525845 12.377447 8.029340 9.183748 20 C 3.984578 7.574913 9.556912 4.801912 6.066874 21 C 4.696789 8.644759 10.902454 6.119966 7.057039 22 C 6.071795 9.876896 11.717111 7.008683 7.967714 23 C 6.755482 10.156637 11.319571 6.809215 8.009506 24 C 6.293525 9.271211 10.032408 5.658089 7.154186 25 C 4.977552 7.949371 9.077948 4.520558 6.130622 26 C 5.240626 2.369373 3.620390 2.355542 2.962336 27 C 6.417444 3.621123 2.346331 2.650265 3.586675 28 C 7.575652 4.072363 1.343759 4.035952 4.584665 29 C 7.801421 3.615453 2.349474 4.946654 5.054652 30 C 6.868315 2.344365 3.607595 4.794837 4.630451 31 C 5.548493 1.353561 4.062746 3.678909 3.619710 32 H 8.064219 6.863282 6.602600 4.738595 3.123292 33 H 6.733510 3.333628 4.882855 4.252698 2.134318 34 H 4.167521 4.768584 5.749077 0.974407 3.205777 35 H 2.834132 2.249063 6.201936 3.358337 4.123154 36 H 2.452944 7.155182 10.634943 6.079572 6.864238 37 H 4.417863 8.635898 11.407951 6.615306 7.303330 38 H 6.771310 10.731411 12.759049 8.029157 8.816434 39 H 7.120637 9.729497 9.896719 5.847915 7.484388 40 H 4.918397 7.346389 8.080666 3.671979 5.632021 41 H 6.582739 4.511761 2.586023 2.262865 3.716892 42 H 8.833879 4.506055 2.588907 5.989595 6.017005 43 H 7.290976 2.556563 4.508561 5.760934 5.360593 44 H 4.095650 2.295632 6.137425 3.359446 2.079209 45 H 3.531176 3.836340 6.740427 2.706483 2.047883 46 H 4.207326 4.672721 5.545342 2.581724 5.135352 47 H 3.480920 4.401449 6.594063 3.918221 5.940726 48 H 4.619030 3.528788 4.881745 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478157 6.439979 0.000000 9 N 9.221656 11.335876 7.628718 0.000000 10 C 1.319547 1.359518 5.765797 10.028808 0.000000 11 C 2.201706 1.320549 5.659890 11.372553 2.088753 12 C 2.435184 3.602513 3.347857 10.005252 3.474669 13 C 3.281581 4.363147 2.970026 10.017025 4.256036 14 C 4.614914 5.856615 2.477576 10.049218 5.711660 15 C 5.708344 6.852551 3.164765 10.351323 6.721959 16 C 4.746391 6.426388 1.301641 8.885747 6.005531 17 C 6.095589 8.072926 2.308068 7.753232 7.412732 18 C 5.300139 7.400029 1.381214 6.860128 6.607784 19 C 8.295121 10.461039 6.488171 1.157900 9.184188 20 C 5.688484 7.914047 2.466488 5.385958 6.922253 21 C 6.605505 8.850450 3.731730 4.830875 7.803713 22 C 7.327026 9.581282 4.877035 3.508206 8.423862 23 C 7.238086 9.459929 5.082548 2.596100 8.242233 24 C 6.410938 8.588766 4.250776 3.508679 7.410078 25 C 5.580239 7.773302 2.869361 4.832234 6.705457 26 C 3.969620 4.256904 4.434579 11.373153 4.567137 27 C 4.312669 4.309181 5.217366 11.586835 4.640877 28 C 5.377028 4.839427 6.565845 12.915726 5.455318 29 C 6.069540 5.299617 7.224100 13.979015 6.134902 30 C 5.831252 5.253277 6.684087 13.810288 6.078598 31 C 4.848589 4.749852 5.348260 12.569620 5.342712 32 H 2.099577 2.151986 6.398120 9.764602 1.080719 33 H 3.230004 2.150677 6.133193 12.301211 3.149908 34 H 3.211034 4.971262 1.980658 8.182122 4.332991 35 H 5.108512 6.102237 3.321218 10.943791 6.143109 36 H 6.971900 8.971981 3.350852 7.706126 8.278086 37 H 6.975617 9.170267 4.068833 5.637080 8.198651 38 H 8.161091 10.398712 5.836391 3.487354 9.230220 39 H 6.662881 8.734985 4.893384 3.488284 7.540984 40 H 5.157580 7.243232 2.520722 5.648094 6.253209 41 H 4.111622 4.389529 4.986049 10.810998 4.449069 42 H 7.006143 6.006456 8.299224 14.989420 6.942933 43 H 6.628005 5.931857 7.431489 14.702405 6.852205 44 H 3.263930 3.971580 4.035146 10.905851 4.128779 45 H 2.520536 4.196359 2.732925 9.136599 3.755408 46 H 5.582466 6.869948 2.968775 9.613756 6.583300 47 H 6.623250 7.853285 3.464884 10.531770 7.699150 48 H 6.029780 6.830698 4.169732 11.309441 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755138 2.547508 1.559982 0.000000 15 C 5.826965 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956824 2.518864 1.506650 2.483361 17 C 7.216154 4.762595 4.810859 3.914174 4.677959 18 C 6.679935 4.355452 4.268884 3.669825 4.344527 19 C 10.412372 8.932988 8.937468 8.922832 9.255406 20 C 7.406581 5.333708 5.287477 4.936684 5.475807 21 C 8.395564 6.366455 6.524365 6.143406 6.765585 22 C 9.282152 7.446345 7.594295 7.342912 7.879952 23 C 9.283154 7.636323 7.628849 7.537186 7.918838 24 C 8.400468 6.804201 6.608344 6.600209 6.859837 25 C 7.416314 5.607093 5.351332 5.237282 5.549157 26 C 3.205055 2.506499 1.523989 2.531164 3.006681 27 C 3.591349 3.568494 2.536906 3.623828 3.675711 28 C 4.220117 4.698523 3.806954 4.769013 4.684296 29 C 4.521519 5.054151 4.348048 5.121370 5.137967 30 C 4.215629 4.367803 3.843125 4.414513 4.680407 31 C 3.560059 3.090527 2.553853 3.112224 3.643881 32 H 3.132314 4.460523 5.181538 6.618159 7.567668 33 H 1.081516 2.857155 3.536851 4.810826 5.839706 34 H 4.344981 2.644023 1.931055 2.511135 3.073755 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138862 5.719259 5.868841 4.950112 5.679087 37 H 8.631056 6.513476 6.807153 6.304109 7.042810 38 H 10.121036 8.305986 8.554356 8.274366 8.861085 39 H 8.655278 7.268826 6.957651 7.080557 7.202574 40 H 6.862984 5.126719 4.639464 4.612946 4.771937 41 H 3.903434 3.820202 2.739498 3.875164 3.819333 42 H 5.345159 6.099150 5.430978 6.173195 6.107122 43 H 4.869475 5.044342 4.688180 5.085113 5.397608 44 H 2.736871 1.091228 2.188882 2.811073 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188677 46 H 6.000136 4.197924 2.769657 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169735 1.092029 48 H 5.787990 4.239838 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774189 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155659 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236410 5.759129 10.320596 6.778018 27 C 4.886954 7.253014 6.586175 10.598131 7.418829 28 C 6.137008 8.538148 7.936203 11.945572 8.800207 29 C 6.574823 8.974278 8.560965 12.969353 9.574440 30 C 5.854367 8.178985 7.946970 12.751142 9.092720 31 C 4.506406 6.813606 6.585582 11.491125 7.752201 32 H 6.800954 8.037824 7.141586 9.013282 7.249217 33 H 5.688453 7.594466 7.199035 11.309649 8.077183 34 H 2.491261 4.247048 3.231133 7.128113 3.831409 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735066 2.724640 4.588615 2.160761 38 H 6.861921 5.068610 4.649495 2.673397 3.405637 39 H 6.185288 5.879520 4.636443 2.673570 3.405780 40 H 3.776133 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181246 6.338300 9.865978 6.985615 42 H 7.639988 10.041028 9.639103 13.994538 10.647896 43 H 6.488039 8.719377 8.630782 13.625207 9.850583 44 H 3.343502 5.070263 4.941658 9.816789 6.063069 45 H 2.571178 3.923019 3.505248 8.052790 4.428902 46 H 2.756833 4.791364 4.174464 8.554554 5.069101 47 H 2.695186 4.494772 4.396068 9.427290 5.581521 48 H 3.437663 5.711761 5.399377 10.229858 6.521320 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087101 9.049363 7.956399 6.741337 27 C 8.739950 9.658228 9.424154 8.217687 7.125133 28 C 10.121847 11.044148 10.792492 9.567727 8.495595 29 C 10.855155 11.876520 11.753641 10.587224 9.434980 30 C 10.305352 11.424056 11.462442 10.392180 9.154361 31 C 8.942295 10.082110 10.176082 9.154721 7.887647 32 H 8.048617 8.503666 8.213254 7.426108 6.909710 33 H 9.089029 10.063259 10.127669 9.232943 8.166676 34 H 5.156345 6.042671 5.873911 4.757737 3.575202 35 H 6.798047 8.069634 8.394674 7.545851 6.169770 36 H 2.924919 4.245389 5.261084 5.279705 4.283405 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131639 8.763876 7.502320 6.511003 42 H 11.934483 12.946266 12.797303 11.611533 10.479492 43 H 11.012991 12.183743 12.307870 11.286778 10.016956 44 H 7.009450 8.170180 8.489734 7.732921 6.498146 45 H 5.364059 6.455485 6.741266 6.028876 4.846341 46 H 6.425915 7.411611 7.280966 6.125819 4.894383 47 H 6.780947 7.934589 8.076272 7.110978 5.798707 48 H 7.825983 8.926872 8.916406 7.805815 6.523937 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535162 5.465451 6.248032 7.018908 7.073678 33 H 3.043396 3.535422 3.903460 3.882113 3.429779 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287451 8.326987 9.605659 10.008381 9.166603 37 H 8.326549 9.166710 10.530607 11.147782 10.474271 38 H 10.060944 10.677072 12.063199 12.864148 12.365068 39 H 8.193273 8.272387 9.574378 10.688336 10.633542 40 H 5.932007 6.200015 7.550982 8.542352 8.354826 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347708 3.694708 4.801067 5.517388 5.290655 47 H 4.007777 4.731274 5.657180 5.990693 5.435996 48 H 2.667941 3.178248 3.939111 4.281681 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961653 4.921651 0.000000 35 H 2.796338 7.125307 4.721919 3.516440 0.000000 36 H 7.805349 8.858866 8.519248 5.287659 5.201736 37 H 9.092712 8.513571 9.254374 5.685307 6.805142 38 H 11.009548 9.271945 10.903636 7.066651 8.938739 39 H 9.468673 7.461656 9.518552 5.038131 8.088732 40 H 7.144354 6.516192 7.579570 2.784530 5.628420 41 H 3.371822 5.125754 4.123368 3.185478 4.516189 42 H 3.388289 7.777646 4.644117 6.937030 6.028226 43 H 2.134511 7.867190 3.944006 6.556891 4.533773 44 H 2.798984 5.164917 2.695695 3.630438 2.580867 45 H 4.098877 4.603509 3.799223 2.525204 3.094375 46 H 4.288895 7.318324 6.175756 2.625896 3.062902 47 H 4.442380 8.544991 6.759648 3.896209 2.514975 48 H 3.112245 7.776650 5.646730 3.726862 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305005 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294102 4.960019 4.302056 0.000000 40 H 4.753322 4.298055 4.959663 2.479334 0.000000 41 H 8.258021 8.867474 10.173474 7.452281 5.538348 42 H 11.070588 12.230870 13.938223 11.673674 9.567549 43 H 9.655075 11.096168 13.091509 11.582425 9.261763 44 H 5.956423 7.008734 8.972732 8.261409 6.070501 45 H 4.828885 5.473637 7.276904 6.600787 4.537946 46 H 5.804507 6.861506 8.438878 6.353984 4.009665 47 H 5.388471 6.969279 8.867974 7.527753 5.133118 48 H 6.710673 8.105678 9.918615 8.071421 5.681077 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523194 6.480486 6.127447 4.755514 4.377116 47 H 4.896286 6.911276 6.020663 4.916139 4.848291 48 H 3.518212 5.184320 4.622891 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996611596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000018 -0.000012 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3583 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3390 3279. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000124 -0.000003003 -0.000001319 2 9 -0.000000983 -0.000001335 -0.000000261 3 9 0.000001138 0.000003003 0.000000910 4 8 0.000000440 0.000000858 0.000000274 5 7 -0.000002026 0.000000877 0.000000821 6 7 -0.000002066 0.000001418 0.000001301 7 7 -0.000003094 0.000002261 0.000001808 8 7 0.000000595 -0.000000986 -0.000000559 9 7 0.000001266 0.000001194 0.000000144 10 6 -0.000002654 0.000002241 0.000001744 11 6 -0.000002573 0.000001216 0.000001234 12 6 -0.000001500 -0.000000399 0.000000280 13 6 -0.000000097 0.000000102 -0.000000010 14 6 0.000000587 -0.000001125 -0.000000626 15 6 0.000001927 -0.000000862 -0.000000903 16 6 0.000000351 -0.000001558 -0.000000820 17 6 0.000000140 -0.000002696 -0.000001180 18 6 0.000000459 -0.000001576 -0.000000773 19 6 0.000001104 0.000000790 -0.000000057 20 6 0.000000622 -0.000000968 -0.000000553 21 6 0.000000181 -0.000001493 -0.000000693 22 6 0.000000447 -0.000000990 -0.000000539 23 6 0.000000927 0.000000164 -0.000000161 24 6 0.000001362 0.000000697 -0.000000042 25 6 0.000001221 0.000000132 -0.000000298 26 6 -0.000000011 0.000000427 0.000000155 27 6 0.000000529 0.000001560 0.000000484 28 6 0.000000512 0.000001916 0.000000751 29 6 0.000000137 0.000001253 0.000000442 30 6 -0.000000432 0.000000134 0.000000183 31 6 -0.000000437 -0.000000293 0.000000099 32 1 -0.000002874 0.000003015 0.000002102 33 1 -0.000002591 0.000000829 0.000001150 34 1 0.000000513 0.000000578 0.000000071 35 1 0.000000128 -0.000001775 -0.000000798 36 1 0.000000035 -0.000003399 -0.000001418 37 1 -0.000000320 -0.000002339 -0.000000912 38 1 0.000000006 -0.000001362 -0.000000588 39 1 0.000001846 0.000001575 0.000000122 40 1 0.000001539 0.000000573 -0.000000224 41 1 0.000000895 0.000002120 0.000000610 42 1 0.000000159 0.000001589 0.000000617 43 1 -0.000000813 -0.000000433 0.000000047 44 1 -0.000001896 -0.000000908 0.000000144 45 1 -0.000001510 -0.000000574 0.000000210 46 1 0.000002322 -0.000000186 -0.000000759 47 1 0.000002348 -0.000001652 -0.000001379 48 1 0.000002018 -0.000000609 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000037 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.05D-11 DEPred=-5.40D-11 R=-1.94D-01 Trust test=-1.94D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.02798841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75364 0.24636 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 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 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-0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D100 0.00416 0.00000 -0.00000 0.00000 0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 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=-4.647318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.946459 6.664004 2 9 0 -2.012776 10.802651 2.890078 3 9 0 2.348970 9.531844 -0.058565 4 8 0 1.107074 8.410624 4.440548 5 7 0 1.134675 11.169460 5.058025 6 7 0 2.181922 10.899832 5.862985 7 7 0 2.704207 12.552602 4.414240 8 7 0 -0.482832 7.355925 6.490466 9 7 0 3.712420 4.226412 12.040542 10 6 0 3.095895 11.753395 5.441926 11 6 0 1.464760 12.150870 4.199226 12 6 0 -0.086652 10.392493 5.137521 13 6 0 -0.045099 9.172598 4.181970 14 6 0 -1.330105 8.307382 4.365556 15 6 0 -1.303057 7.078787 3.446433 16 6 0 -1.462960 7.860283 5.798193 17 6 0 -2.194796 7.255398 8.035215 18 6 0 -0.875940 7.013125 7.769414 19 6 0 2.938030 4.699559 11.321386 20 6 0 0.107559 6.424896 8.696863 21 6 0 -0.142916 6.372979 10.074330 22 6 0 0.779646 5.805092 10.938672 23 6 0 1.975819 5.286816 10.428247 24 6 0 2.242453 5.340892 9.055922 25 6 0 1.310281 5.907863 8.199587 26 6 0 0.060301 9.664762 2.743497 27 6 0 1.174480 9.354230 1.964872 28 6 0 1.264594 9.844101 0.671033 29 6 0 0.284931 10.642514 0.103252 30 6 0 -0.831515 10.958394 0.871066 31 6 0 -0.921438 10.467679 2.162822 32 1 0 4.075770 11.805676 5.894767 33 1 0 0.778501 12.534902 3.456768 34 1 0 0.975845 7.977022 5.303239 35 1 0 -2.195571 8.927432 4.118256 36 1 0 -2.751354 7.050625 8.937670 37 1 0 -1.056989 6.793808 10.479171 38 1 0 0.584518 5.768019 12.004337 39 1 0 3.171520 4.938058 8.668731 40 1 0 1.505952 5.947298 7.134320 41 1 0 1.965206 8.737783 2.372424 42 1 0 0.398067 11.004602 -0.911446 43 1 0 -1.631130 11.579079 0.484351 44 1 0 -0.934584 11.038097 4.903033 45 1 0 -0.171749 10.052241 6.171084 46 1 0 -0.414860 6.478784 3.655047 47 1 0 -2.190685 6.464226 3.610620 48 1 0 -1.282609 7.385439 2.398263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827374 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661099 4.226016 4.800152 0.000000 5 N 5.455180 3.839400 5.507793 2.827228 0.000000 6 N 5.986293 5.142287 6.079806 3.061827 1.348105 7 N 7.641780 5.256932 5.408988 4.439314 2.188829 8 N 2.555538 5.213775 7.459459 2.800421 4.383066 9 N 9.343930 12.639454 13.281378 9.058442 10.178715 10 C 7.259348 5.789160 5.979012 4.016502 2.082005 11 C 6.584717 3.952825 5.076407 3.765051 1.345234 12 C 4.072765 2.988174 5.802782 2.416311 1.449703 13 C 4.022297 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723103 3.831500 5.624926 2.927590 5.027263 16 C 1.734242 4.173364 7.185161 2.958234 4.271558 17 C 1.717015 6.252086 9.557055 5.015828 5.938765 18 C 2.539577 6.281785 8.832963 4.119065 5.354374 19 C 8.188857 11.525848 12.377449 8.029342 9.183758 20 C 3.984578 7.574913 9.556912 4.801913 6.066878 21 C 4.696789 8.644759 10.902453 6.119965 7.057038 22 C 6.071795 9.876897 11.717110 7.008682 7.967716 23 C 6.755482 10.156639 11.319573 6.809217 8.009514 24 C 6.293524 9.271214 10.032412 5.658093 7.154199 25 C 4.977551 7.949374 9.077951 4.520562 6.130633 26 C 5.240624 2.369373 3.620390 2.355542 2.962336 27 C 6.417442 3.621123 2.346331 2.650266 3.586675 28 C 7.575651 4.072362 1.343759 4.035953 4.584665 29 C 7.801419 3.615453 2.349474 4.946654 5.054652 30 C 6.868312 2.344365 3.607595 4.794837 4.630451 31 C 5.548490 1.353561 4.062746 3.678909 3.619710 32 H 8.064213 6.863280 6.602599 4.738596 3.123292 33 H 6.733502 3.333626 4.882857 4.252699 2.134318 34 H 4.167520 4.768583 5.749077 0.974407 3.205779 35 H 2.834132 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155178 10.634943 6.079571 6.864232 37 H 4.417863 8.635895 11.407948 6.615303 7.303325 38 H 6.771310 10.731411 12.759047 8.029156 8.816434 39 H 7.120636 9.729502 9.896724 5.847921 7.484405 40 H 4.918397 7.346393 8.080671 3.671987 5.632036 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833877 4.506055 2.588907 5.989595 6.017005 43 H 7.290973 2.556563 4.508561 5.760934 5.360592 44 H 4.095642 2.295631 6.137425 3.359446 2.079209 45 H 3.531169 3.836340 6.740427 2.706483 2.047883 46 H 4.207330 4.672723 5.545344 2.581724 5.135352 47 H 3.480927 4.401450 6.594063 3.918221 5.940726 48 H 4.619034 3.528791 4.881744 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478161 6.439983 0.000000 9 N 9.221669 11.335890 7.628718 0.000000 10 C 1.319547 1.359518 5.765801 10.028824 0.000000 11 C 2.201706 1.320549 5.659893 11.372565 2.088753 12 C 2.435184 3.602513 3.347860 10.005259 3.474669 13 C 3.281580 4.363148 2.970028 10.017028 4.256036 14 C 4.614914 5.856615 2.477576 10.049218 5.711660 15 C 5.708344 6.852551 3.164761 10.351317 6.721959 16 C 4.746391 6.426388 1.301641 8.885747 6.005531 17 C 6.095585 8.072922 2.308068 7.753232 7.412728 18 C 5.300140 7.400030 1.381214 6.860128 6.607785 19 C 8.295133 10.461052 6.488171 1.157900 9.184202 20 C 5.688489 7.914052 2.466488 5.385958 6.922259 21 C 6.605505 8.850450 3.731729 4.830875 7.803713 22 C 7.327029 9.581285 4.877035 3.508206 8.423866 23 C 7.238097 9.459940 5.082548 2.596100 8.242245 24 C 6.410954 8.588782 4.250776 3.508679 7.410096 25 C 5.580253 7.773316 2.869361 4.832234 6.705472 26 C 3.969619 4.256905 4.434580 11.373156 4.567136 27 C 4.312669 4.309182 5.217367 11.586837 4.640876 28 C 5.377028 4.839428 6.565846 12.915728 5.455318 29 C 6.069539 5.299617 7.224101 13.979018 6.134901 30 C 5.831251 5.253276 6.684087 13.810291 6.078597 31 C 4.848588 4.749852 5.348261 12.569623 5.342711 32 H 2.099577 2.151986 6.398124 9.764621 1.080719 33 H 3.230004 2.150677 6.133196 12.301222 3.149908 34 H 3.211037 4.971266 1.980659 8.182125 4.332994 35 H 5.108512 6.102237 3.321219 10.943791 6.143109 36 H 6.971894 8.971974 3.350852 7.706125 8.278080 37 H 6.975612 9.170261 4.068832 5.637080 8.198645 38 H 8.161092 10.398713 5.836391 3.487354 9.230221 39 H 6.662902 8.735007 4.893384 3.488284 7.541008 40 H 5.157599 7.243251 2.520722 5.648094 6.253229 41 H 4.111622 4.389530 4.986050 10.811000 4.449069 42 H 7.006142 6.006456 8.299225 14.989422 6.942932 43 H 6.628004 5.931856 7.431490 14.702408 6.852204 44 H 3.263930 3.971580 4.035148 10.905858 4.128779 45 H 2.520536 4.196359 2.732928 9.136607 3.755408 46 H 5.582466 6.869950 2.968770 9.613748 6.583301 47 H 6.623250 7.853285 3.464881 10.531763 7.699150 48 H 6.029779 6.830698 4.169729 11.309435 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956823 2.518864 1.506650 2.483361 17 C 7.216149 4.762591 4.810858 3.914174 4.677961 18 C 6.679935 4.355452 4.268884 3.669824 4.344526 19 C 10.412383 8.932995 8.937471 8.922832 9.255400 20 C 7.406585 5.333710 5.287478 4.936684 5.475804 21 C 8.395563 6.366455 6.524365 6.143405 6.765583 22 C 9.282155 7.446347 7.594295 7.342912 7.879949 23 C 9.283163 7.636328 7.628852 7.537185 7.918833 24 C 8.400482 6.804210 6.608348 6.600209 6.859831 25 C 7.416325 5.607101 5.351336 5.237282 5.549151 26 C 3.205056 2.506499 1.523988 2.531164 3.006681 27 C 3.591350 3.568494 2.536906 3.623828 3.675711 28 C 4.220118 4.698523 3.806954 4.769012 4.684297 29 C 4.521519 5.054151 4.348047 5.121370 5.137968 30 C 4.215629 4.367803 3.843125 4.414513 4.680408 31 C 3.560059 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181538 6.618160 7.567668 33 H 1.081516 2.857155 3.536852 4.810826 5.839707 34 H 4.344984 2.644024 1.931055 2.511134 3.073752 35 H 4.878026 2.762761 2.165340 1.093001 2.159957 36 H 8.138856 5.719253 5.868839 4.950112 5.679089 37 H 8.631050 6.513472 6.807151 6.304108 7.042810 38 H 10.121036 8.305986 8.554356 8.274365 8.861083 39 H 8.655296 7.268837 6.957657 7.080557 7.202566 40 H 6.863000 5.126730 4.639470 4.612945 4.771929 41 H 3.903436 3.820202 2.739498 3.875164 3.819333 42 H 5.345160 6.099150 5.430978 6.173194 6.107123 43 H 4.869474 5.044342 4.688180 5.085113 5.397609 44 H 2.736870 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000138 4.197924 2.769657 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169735 1.092029 48 H 5.787991 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024378 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774189 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455089 2.421107 25 C 4.155659 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236408 5.759129 10.320598 6.778019 27 C 4.886954 7.253013 6.586175 10.598133 7.418830 28 C 6.137007 8.538147 7.936203 11.945574 8.800208 29 C 6.574822 8.974277 8.560965 12.969355 9.574441 30 C 5.854366 8.178983 7.946970 12.751144 9.092721 31 C 4.506405 6.813604 6.585582 11.491127 7.752201 32 H 6.800955 8.037820 7.141587 9.013298 7.249223 33 H 5.688452 7.594461 7.199035 11.309659 8.077186 34 H 2.491260 4.247046 3.231133 7.128115 3.831410 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818063 2.735066 2.724640 4.588615 2.160761 38 H 6.861921 5.068610 4.649495 2.673397 3.405637 39 H 6.185288 5.879520 4.636443 2.673570 3.405780 40 H 3.776133 4.027192 2.685654 4.597741 2.150615 41 H 4.925263 7.181246 6.338300 9.865980 6.985616 42 H 7.639988 10.041027 9.639103 13.994540 10.647897 43 H 6.488039 8.719374 8.630781 13.625210 9.850584 44 H 3.343501 5.070258 4.941657 9.816795 6.063071 45 H 2.571178 3.923014 3.505248 8.052797 4.428905 46 H 2.756832 4.791365 4.174461 8.554546 5.069096 47 H 2.695187 4.494776 4.396067 9.427283 5.581518 48 H 3.437663 5.711762 5.399376 10.229852 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038548 9.087101 9.049365 7.956403 6.741340 27 C 8.739949 9.658228 9.424156 8.217691 7.125137 28 C 10.121846 11.044147 10.792494 9.567731 8.495599 29 C 10.855154 11.876520 11.753643 10.587227 9.434983 30 C 10.305352 11.424056 11.462444 10.392183 9.154364 31 C 8.942294 10.082110 10.176084 9.154724 7.887650 32 H 8.048618 8.503670 8.213268 7.426129 6.909727 33 H 9.089028 10.063261 10.127677 9.232955 8.166687 34 H 5.156344 6.042671 5.873913 4.757741 3.575206 35 H 6.798047 8.069635 8.394675 7.545851 6.169770 36 H 2.924919 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328014 9.131639 8.763878 7.502324 6.511006 42 H 11.934482 12.946266 12.797305 11.611537 10.479495 43 H 11.012990 12.183743 12.307872 11.286782 10.016959 44 H 7.009449 8.170181 8.489739 7.732929 6.498153 45 H 5.364059 6.455487 6.741272 6.028886 4.846349 46 H 6.425911 7.411606 7.280959 6.125810 4.894375 47 H 6.780946 7.934587 8.076266 7.110970 5.798700 48 H 7.825981 8.926868 8.916401 7.805809 6.523931 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465451 6.248031 7.018907 7.073677 33 H 3.043397 3.535424 3.903462 3.882114 3.429779 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065674 36 H 7.287449 8.326986 9.605657 10.008379 9.166600 37 H 8.326546 9.166707 10.530604 11.147779 10.474269 38 H 10.060943 10.677071 12.063198 12.864147 12.365067 39 H 8.193279 8.272392 9.574383 10.688341 10.633547 40 H 5.932013 6.200021 7.550988 8.542357 8.354830 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347709 3.694710 4.801069 5.517391 5.290657 47 H 4.007777 4.731274 5.657180 5.990693 5.435996 48 H 2.667941 3.178247 3.939110 4.281682 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961656 4.921653 0.000000 35 H 2.796337 7.125308 4.721919 3.516440 0.000000 36 H 7.805346 8.858860 8.519241 5.287657 5.201736 37 H 9.092710 8.513565 9.254368 5.685304 6.805142 38 H 11.009548 9.271946 10.903636 7.066650 8.938740 39 H 9.468678 7.461683 9.518568 5.038137 8.088733 40 H 7.144358 6.516215 7.579584 2.784537 5.628420 41 H 3.371822 5.125754 4.123370 3.185478 4.516189 42 H 3.388289 7.777645 4.644119 6.937030 6.028225 43 H 2.134511 7.867188 3.944005 6.556891 4.533772 44 H 2.798984 5.164917 2.695694 3.630439 2.580867 45 H 4.098877 4.603510 3.799223 2.525205 3.094376 46 H 4.288897 7.318325 6.175758 2.625893 3.062902 47 H 4.442380 8.544991 6.759648 3.896206 2.514975 48 H 3.112247 7.776649 5.646731 3.726859 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305006 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960019 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258021 8.867471 10.173473 7.452287 5.538354 42 H 11.070586 12.230868 13.938222 11.673679 9.567553 43 H 9.655072 11.096165 13.091509 11.582430 9.261767 44 H 5.956416 7.008729 8.972732 8.261419 6.070510 45 H 4.828878 5.473632 7.276904 6.600799 4.537957 46 H 5.804508 6.861504 8.438874 6.353974 4.009655 47 H 5.388476 6.969281 8.867973 7.527743 5.133108 48 H 6.710675 8.105677 9.918613 8.071413 5.681070 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523196 6.480489 6.127449 4.755514 4.377115 47 H 4.896286 6.911276 6.020663 4.916139 4.848291 48 H 3.518211 5.184321 4.622893 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995939425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2257 855. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 2 cycles NFock= 2 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 0.000000106 -0.000003069 -0.000001314 2 9 -0.000001004 -0.000001323 -0.000000276 3 9 0.000001114 0.000002991 0.000000908 4 8 0.000000412 0.000000871 0.000000246 5 7 -0.000002123 0.000000959 0.000000808 6 7 -0.000001997 0.000001330 0.000001290 7 7 -0.000003128 0.000002186 0.000001706 8 7 0.000000631 -0.000000856 -0.000000602 9 7 0.000001324 0.000001222 0.000000185 10 6 -0.000002654 0.000002300 0.000001823 11 6 -0.000002527 0.000001253 0.000001220 12 6 -0.000001534 -0.000000335 0.000000319 13 6 -0.000000047 0.000000035 -0.000000029 14 6 0.000000585 -0.000001089 -0.000000608 15 6 0.000001901 -0.000000887 -0.000000934 16 6 0.000000365 -0.000001553 -0.000000826 17 6 0.000000114 -0.000002756 -0.000001202 18 6 0.000000426 -0.000001580 -0.000000711 19 6 0.000000902 0.000000866 -0.000000232 20 6 0.000000599 -0.000000967 -0.000000606 21 6 0.000000175 -0.000001570 -0.000000610 22 6 0.000000496 -0.000001052 -0.000000566 23 6 0.000001019 0.000000129 -0.000000100 24 6 0.000001384 0.000000746 0.000000073 25 6 0.000001288 0.000000149 -0.000000299 26 6 0.000000054 0.000000434 0.000000131 27 6 0.000000438 0.000001561 0.000000533 28 6 0.000000556 0.000001903 0.000000733 29 6 0.000000137 0.000001255 0.000000452 30 6 -0.000000455 0.000000166 0.000000195 31 6 -0.000000373 -0.000000316 0.000000107 32 1 -0.000002875 0.000002998 0.000002097 33 1 -0.000002579 0.000000815 0.000001187 34 1 0.000000531 0.000000583 0.000000079 35 1 0.000000136 -0.000001789 -0.000000777 36 1 0.000000012 -0.000003419 -0.000001427 37 1 -0.000000348 -0.000002384 -0.000000911 38 1 -0.000000025 -0.000001382 -0.000000617 39 1 0.000001855 0.000001626 0.000000111 40 1 0.000001561 0.000000598 -0.000000231 41 1 0.000000883 0.000002107 0.000000601 42 1 0.000000163 0.000001597 0.000000608 43 1 -0.000000811 -0.000000414 0.000000043 44 1 -0.000001864 -0.000000919 0.000000181 45 1 -0.000001510 -0.000000577 0.000000203 46 1 0.000002319 -0.000000182 -0.000000761 47 1 0.000002357 -0.000001651 -0.000001378 48 1 0.000002012 -0.000000609 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000068 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.18D-11 DEPred=-4.65D-12 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-9.98705146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114439D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18812 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86895 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13678 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08672 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 -0.00000 0.00000 0.00000 0.00000 2.12958 A68 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 -0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 -0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12098 -0.00000 0.00000 -0.00001 -0.00001 3.12097 D3 0.00719 0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23394 0.00000 0.00000 -0.00001 -0.00001 1.23393 D6 -0.88610 -0.00000 0.00000 -0.00001 -0.00001 -0.88611 D7 -2.98416 0.00000 0.00000 -0.00001 -0.00001 -2.98418 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 0.00000 0.00000 -0.00758 D11 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-0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.801073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963163 7.946409 6.663991 2 9 0 -2.012770 10.802673 2.890087 3 9 0 2.348951 9.531821 -0.058573 4 8 0 1.107061 8.410608 4.440540 5 7 0 1.134700 11.169438 5.058028 6 7 0 2.181941 10.899797 5.862992 7 7 0 2.704256 12.552550 4.414240 8 7 0 -0.482839 7.355941 6.490470 9 7 0 3.712447 4.226485 12.040553 10 6 0 3.095928 11.753343 5.441932 11 6 0 1.464803 12.150837 4.199225 12 6 0 -0.086639 10.392489 5.137524 13 6 0 -0.045105 9.172595 4.181970 14 6 0 -1.330121 8.307394 4.365560 15 6 0 -1.303097 7.078807 3.446425 16 6 0 -1.462971 7.860283 5.798193 17 6 0 -2.194815 7.255349 8.035200 18 6 0 -0.875950 7.013114 7.769409 19 6 0 2.938050 4.699617 11.321394 20 6 0 0.107556 6.424901 8.696862 21 6 0 -0.142950 6.372922 10.074320 22 6 0 0.779620 5.805053 10.938665 23 6 0 1.975831 5.286855 10.428252 24 6 0 2.242496 5.340992 9.055935 25 6 0 1.310316 5.907945 8.199597 26 6 0 0.060295 9.664762 2.743497 27 6 0 1.174467 9.354218 1.964867 28 6 0 1.264582 9.844091 0.671029 29 6 0 0.284927 10.642517 0.103254 30 6 0 -0.831513 10.958408 0.871072 31 6 0 -0.921437 10.467691 2.162827 32 1 0 4.075803 11.805611 5.894776 33 1 0 0.778552 12.534876 3.456763 34 1 0 0.975835 7.977014 5.303236 35 1 0 -2.195581 8.927458 4.118272 36 1 0 -2.751378 7.050553 8.937647 37 1 0 -1.057055 6.793689 10.479155 38 1 0 0.584466 5.767932 12.004325 39 1 0 3.171593 4.938219 8.668753 40 1 0 1.506013 5.947426 7.134336 41 1 0 1.965186 8.737760 2.372416 42 1 0 0.398063 11.004605 -0.911444 43 1 0 -1.631122 11.579104 0.484361 44 1 0 -0.934562 11.038106 4.903041 45 1 0 -0.171738 10.052234 6.171087 46 1 0 -0.414902 6.478795 3.655021 47 1 0 -2.190728 6.464252 3.610620 48 1 0 -1.282663 7.385468 2.398257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827405 0.000000 3 F 8.713493 5.416112 0.000000 4 O 4.661109 4.226018 4.800149 0.000000 5 N 5.455228 3.839407 5.507795 2.827224 0.000000 6 N 5.986334 5.142295 6.079818 3.061830 1.348105 7 N 7.641829 5.256943 5.408984 4.439303 2.188829 8 N 2.555538 5.213772 7.459454 2.800414 4.383045 9 N 9.343930 12.639438 13.281362 9.058428 10.178656 10 C 7.259391 5.789170 5.979022 4.016499 2.082005 11 C 6.584768 3.952835 5.076398 3.765040 1.345234 12 C 4.072812 2.988178 5.802782 2.416311 1.449702 13 C 4.022316 2.863184 4.882905 1.405335 2.479273 14 C 2.842520 2.978162 5.882835 2.440518 3.840071 15 C 3.723075 3.831492 5.624921 2.927596 5.027263 16 C 1.734243 4.173371 7.185159 2.958234 4.271563 17 C 1.717014 6.252107 9.557055 5.015834 5.938798 18 C 2.539577 6.281792 8.832960 4.119065 5.354375 19 C 8.188858 11.525834 12.377435 8.029330 9.183704 20 C 3.984579 7.574913 9.556906 4.801908 6.066858 21 C 4.696788 8.644775 10.902465 6.119982 7.057063 22 C 6.071794 9.876906 11.717118 7.008693 7.967723 23 C 6.755484 10.156629 11.319561 6.809206 8.009468 24 C 6.293527 9.271188 10.032380 5.658059 7.154108 25 C 4.977555 7.949350 9.077919 4.520525 6.130547 26 C 5.240640 2.369373 3.620390 2.355541 2.962338 27 C 6.417450 3.621123 2.346331 2.650264 3.586676 28 C 7.575660 4.072363 1.343758 4.035951 4.584668 29 C 7.801433 3.615453 2.349474 4.946652 5.054656 30 C 6.868332 2.344364 3.607595 4.794836 4.630456 31 C 5.548512 1.353561 4.062746 3.678909 3.619715 32 H 8.064253 6.863291 6.602614 4.738595 3.123292 33 H 6.733556 3.333636 4.882836 4.252684 2.134318 34 H 4.167529 4.768585 5.749076 0.974407 3.205765 35 H 2.834135 2.249065 6.201940 3.358338 4.123152 36 H 2.452942 7.155204 10.634944 6.079579 6.864275 37 H 4.417860 8.635930 11.407978 6.615338 7.303395 38 H 6.771307 10.731430 12.759066 8.029177 8.816465 39 H 7.120640 9.729462 9.896673 5.847868 7.484274 40 H 4.918404 7.346353 8.080618 3.671916 5.631903 41 H 6.582741 4.511761 2.586023 2.262862 3.716891 42 H 8.833890 4.506055 2.588908 5.989593 6.017009 43 H 7.290996 2.556563 4.508561 5.760933 5.360599 44 H 4.095699 2.295636 6.137424 3.359446 2.079210 45 H 3.531219 3.836342 6.740428 2.706484 2.047883 46 H 4.207306 4.672711 5.545326 2.581726 5.135350 47 H 3.480879 4.401447 6.594061 3.918224 5.940726 48 H 4.619006 3.528774 4.881748 3.306449 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478135 6.439958 0.000000 9 N 9.221594 11.335804 7.628718 0.000000 10 C 1.319548 1.359518 5.765774 10.028733 0.000000 11 C 2.201706 1.320548 5.659871 11.372497 2.088753 12 C 2.435184 3.602513 3.347844 10.005222 3.474669 13 C 3.281584 4.363144 2.970019 10.017012 4.256037 14 C 4.614914 5.856613 2.477578 10.049220 5.711659 15 C 5.708349 6.852548 3.164781 10.351351 6.721961 16 C 4.746392 6.426390 1.301641 8.885747 6.005532 17 C 6.095612 8.072955 2.308067 7.753233 7.412757 18 C 5.300135 7.400027 1.381214 6.860128 6.607779 19 C 8.295064 10.460975 6.488171 1.157901 9.184120 20 C 5.688461 7.914025 2.466488 5.385958 6.922228 21 C 6.605528 8.850474 3.731733 4.830874 7.803735 22 C 7.327031 9.581288 4.877038 3.508206 8.423866 23 C 7.238038 9.459877 5.082548 2.596100 8.242176 24 C 6.410840 8.588663 4.250774 3.508679 7.409967 25 C 5.580147 7.773209 2.869357 4.832233 6.705356 26 C 3.969627 4.256904 4.434575 11.373140 4.567143 27 C 4.312679 4.309177 5.217361 11.586822 4.640883 28 C 5.377039 4.839426 6.565841 12.915712 5.455327 29 C 6.069551 5.299621 7.224097 13.979001 6.134913 30 C 5.831261 5.253284 6.684084 13.810274 6.078608 31 C 4.848597 4.749858 5.348257 12.569606 5.342720 32 H 2.099577 2.151986 6.398096 9.764515 1.080719 33 H 3.230003 2.150677 6.133177 12.301160 3.149908 34 H 3.211024 4.971245 1.980653 8.182112 4.332977 35 H 5.108509 6.102237 3.321216 10.943787 6.143108 36 H 6.971931 8.972020 3.350852 7.706129 8.278119 37 H 6.975684 9.170340 4.068840 5.637078 8.198722 38 H 8.161123 10.398747 5.836395 3.487354 9.230254 39 H 6.662741 8.734834 4.893380 3.488284 7.540823 40 H 5.157439 7.243092 2.520715 5.648093 6.253058 41 H 4.111631 4.389521 4.986043 10.810985 4.449073 42 H 7.006154 6.006460 8.299221 14.989405 6.942944 43 H 6.628014 5.931867 7.431487 14.702391 6.852216 44 H 3.263928 3.971583 4.035136 10.905822 4.128780 45 H 2.520533 4.196359 2.732909 9.136568 3.755407 46 H 5.582472 6.869939 2.968799 9.613795 6.583300 47 H 6.623252 7.853282 3.464900 10.531802 7.699151 48 H 6.029791 6.830699 4.169747 11.309472 6.893066 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550145 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826961 3.914087 2.550984 1.534590 0.000000 16 C 5.434834 2.956830 2.518866 1.506651 2.483361 17 C 7.216184 4.762623 4.810870 3.914174 4.677947 18 C 6.679936 4.355457 4.268885 3.669826 4.344533 19 C 10.412321 8.932961 8.937456 8.922834 9.255432 20 C 7.406565 5.333700 5.287473 4.936686 5.475822 21 C 8.395589 6.366478 6.524380 6.143411 6.765591 22 C 9.282161 7.446356 7.594303 7.342917 7.879964 23 C 9.283112 7.636300 7.628839 7.537188 7.918862 24 C 8.400383 6.804148 6.608315 6.600208 6.859872 25 C 7.416235 5.607041 5.351302 5.237280 5.549189 26 C 3.205052 2.506500 1.523989 2.531164 3.006677 27 C 3.591341 3.568494 2.536905 3.623827 3.675708 28 C 4.220112 4.698523 3.806954 4.769013 4.684292 29 C 4.521518 5.054152 4.348048 5.121370 5.137960 30 C 4.215633 4.367805 3.843126 4.414514 4.680399 31 C 3.560062 3.090529 2.553854 3.112224 3.643875 32 H 3.132314 4.460523 5.181540 6.618159 7.567672 33 H 1.081516 2.857155 3.536845 4.810823 5.839697 34 H 4.344966 2.644018 1.931054 2.511139 3.073769 35 H 4.878026 2.762757 2.165340 1.093001 2.159957 36 H 8.138902 5.719293 5.868854 4.950112 5.679071 37 H 8.631125 6.513531 6.807185 6.304118 7.042806 38 H 10.121069 8.306013 8.554374 8.274372 8.861091 39 H 8.655153 7.268749 6.957608 7.080554 7.202616 40 H 6.862863 5.126635 4.639412 4.612941 4.771982 41 H 3.903423 3.820202 2.739496 3.875163 3.819332 42 H 5.345159 6.099151 5.430979 6.173195 6.107115 43 H 4.869481 5.044344 4.688181 5.085114 5.397600 44 H 2.736875 1.091227 2.188883 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188678 46 H 6.000126 4.197925 2.769654 2.164778 1.091979 47 H 6.785766 4.710591 3.502180 2.169735 1.092029 48 H 5.787988 4.239839 2.811940 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024374 2.501949 3.721250 1.401017 22 C 5.973076 4.402355 3.774189 2.455054 2.421067 23 C 6.315484 5.195763 4.264043 1.438199 2.789859 24 C 5.539873 4.939271 3.765082 2.455089 2.421108 25 C 4.155657 3.758786 2.487211 3.722256 1.400410 26 C 3.861043 6.236418 5.759130 10.320584 6.778014 27 C 4.886953 7.253017 6.586174 10.598119 7.418824 28 C 6.137007 8.538152 7.936203 11.945559 8.800203 29 C 6.574824 8.974286 8.560966 12.969340 9.574437 30 C 5.854370 8.178996 7.946973 12.751130 9.092718 31 C 4.506410 6.813619 6.585586 11.491113 7.752199 32 H 6.800953 8.037845 7.141578 9.013202 7.249187 33 H 5.688457 7.594499 7.199038 11.309604 8.077170 34 H 2.491262 4.247052 3.231133 7.128103 3.831404 35 H 2.120782 4.258905 4.328619 9.803763 5.703570 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818069 2.735058 2.724641 4.588613 2.160762 38 H 6.861924 5.068605 4.649494 2.673397 3.405637 39 H 6.185285 5.879526 4.636444 2.673570 3.405780 40 H 3.776131 4.027201 2.685657 4.597740 2.150616 41 H 4.925260 7.181246 6.338296 9.865966 6.985609 42 H 7.639990 10.041035 9.639104 13.994525 10.647893 43 H 6.488044 8.719391 8.630786 13.625195 9.850582 44 H 3.343512 5.070297 4.941666 9.816762 6.063064 45 H 2.571184 3.923051 3.505254 8.052761 4.428893 46 H 2.756836 4.791356 4.174476 8.554591 5.069124 47 H 2.695182 4.494748 4.396069 9.427319 5.581533 48 H 3.437663 5.711749 5.399383 10.229886 6.521335 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038562 9.087110 9.049353 7.956372 6.741310 27 C 8.739963 9.658237 9.424145 8.217659 7.125104 28 C 10.121860 11.044156 10.792482 9.567699 8.495568 29 C 10.855169 11.876528 11.753631 10.587197 9.434955 30 C 10.305367 11.424065 11.462433 10.392155 9.154337 31 C 8.942310 10.082119 10.176073 9.154696 7.887623 32 H 8.048638 8.503666 8.213188 7.425984 6.909600 33 H 9.089054 10.063269 10.127632 9.232867 8.166607 34 H 5.156359 6.042680 5.873903 4.757709 3.575169 35 H 6.798048 8.069634 8.394671 7.545845 6.169764 36 H 2.924912 4.245385 5.261087 5.279713 4.283414 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392191 2.145393 1.083807 41 H 8.328027 9.131647 8.763866 7.502291 6.510972 42 H 11.934496 12.946274 12.797293 11.611507 10.479467 43 H 11.013006 12.183752 12.307861 11.286754 10.016934 44 H 7.009474 8.170191 8.489713 7.732873 6.498101 45 H 5.364084 6.455497 6.741242 6.028821 4.846284 46 H 6.425929 7.411631 7.281001 6.125865 4.894427 47 H 6.780941 7.934593 8.076298 7.111023 5.798750 48 H 7.825991 8.926886 8.916432 7.805850 6.523968 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535169 5.465461 6.248045 7.018922 7.073691 33 H 3.043386 3.535405 3.903443 3.882102 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742736 4.022002 4.969550 5.021426 4.065680 36 H 7.287461 8.326992 9.605664 10.008390 9.166616 37 H 8.326579 9.166738 10.530635 11.147812 10.474302 38 H 10.060962 10.677090 12.063218 12.864167 12.365086 39 H 8.193231 8.272342 9.574333 10.688294 10.633502 40 H 5.931960 6.199965 7.550936 8.542309 8.354786 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347697 3.694695 4.801052 5.517372 5.290640 47 H 4.007776 4.731273 5.657179 5.990691 5.435994 48 H 2.667941 3.178253 3.939112 4.281676 3.911743 31 32 33 34 35 31 C 0.000000 32 H 6.378862 0.000000 33 H 2.972791 4.165045 0.000000 34 H 4.434555 4.961640 4.921635 0.000000 35 H 2.796342 7.125306 4.721920 3.516442 0.000000 36 H 7.805364 8.858897 8.519290 5.287664 5.201736 37 H 9.092744 8.513643 9.254440 5.685335 6.805148 38 H 11.009566 9.271978 10.903669 7.066668 8.938741 39 H 9.468634 7.461475 9.518439 5.038088 8.088724 40 H 7.144313 6.516031 7.579462 2.784465 5.628412 41 H 3.371822 5.125762 4.123348 3.185476 4.516191 42 H 3.388288 7.777661 4.644108 6.937029 6.028231 43 H 2.134511 7.867203 3.944008 6.556891 4.533779 44 H 2.798986 5.164916 2.695701 3.630435 2.580866 45 H 4.098878 4.603507 3.799225 2.525198 3.094368 46 H 4.288883 7.318326 6.175740 2.625914 3.062902 47 H 4.442378 8.544992 6.759643 3.896219 2.514978 48 H 3.112236 7.776661 5.646720 3.726881 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304985 0.000000 38 H 4.709297 2.464328 0.000000 39 H 6.294112 4.960019 4.302056 0.000000 40 H 4.753335 4.298056 4.959663 2.479333 0.000000 41 H 8.258021 8.867501 10.173492 7.452234 5.538293 42 H 11.070597 12.230900 13.938241 11.673632 9.567507 43 H 9.655091 11.096199 13.091528 11.582387 9.261726 44 H 5.956463 7.008789 8.972759 8.261339 6.070429 45 H 4.828923 5.473696 7.276933 6.600708 4.537857 46 H 5.804495 6.861509 8.438894 6.354040 4.009725 47 H 5.388441 6.969255 8.867967 7.527814 5.133184 48 H 6.710657 8.105677 9.918625 8.071464 5.681119 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965338 4.505841 0.000000 45 H 4.552383 7.168956 6.066298 1.778140 0.000000 46 H 3.523184 6.480469 6.127432 4.755514 4.377120 47 H 4.896286 6.911274 6.020661 4.916141 4.848291 48 H 3.518222 5.184315 4.622878 4.442621 4.751846 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359445 0.0722543 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8999075085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000007 -0.000021 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1400 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 0.000000278 -0.000003010 -0.000001382 2 9 -0.000000846 -0.000001395 -0.000000199 3 9 0.000001218 0.000002993 0.000000853 4 8 0.000000566 0.000000653 0.000000347 5 7 -0.000002058 0.000000883 0.000001036 6 7 -0.000002115 0.000001508 0.000001245 7 7 -0.000002858 0.000002465 0.000002188 8 7 0.000000551 -0.000001001 -0.000000488 9 7 0.000001071 0.000001282 -0.000000016 10 6 -0.000002753 0.000002133 0.000001401 11 6 -0.000002547 0.000000904 0.000001261 12 6 -0.000001442 -0.000000722 0.000000197 13 6 -0.000000355 0.000000470 0.000000033 14 6 0.000000757 -0.000001225 -0.000000592 15 6 0.000002055 -0.000000734 -0.000000761 16 6 0.000000236 -0.000001574 -0.000000796 17 6 0.000000056 -0.000002672 -0.000001160 18 6 0.000000483 -0.000001596 -0.000000845 19 6 0.000001705 0.000000475 0.000000462 20 6 0.000000709 -0.000001004 -0.000000405 21 6 0.000000151 -0.000001432 -0.000000966 22 6 0.000000402 -0.000000939 -0.000000536 23 6 0.000000648 0.000000300 -0.000000315 24 6 0.000001338 0.000000707 -0.000000231 25 6 0.000001087 0.000000166 -0.000000259 26 6 -0.000000214 0.000000402 0.000000234 27 6 0.000000847 0.000001476 0.000000280 28 6 0.000000272 0.000001990 0.000000875 29 6 0.000000186 0.000001269 0.000000353 30 6 -0.000000280 0.000000070 0.000000160 31 6 -0.000000722 -0.000000140 0.000000159 32 1 -0.000002902 0.000003050 0.000002083 33 1 -0.000002689 0.000000939 0.000000991 34 1 0.000000463 0.000000586 0.000000056 35 1 0.000000077 -0.000001703 -0.000000884 36 1 0.000000104 -0.000003415 -0.000001435 37 1 -0.000000299 -0.000002317 -0.000000927 38 1 0.000000061 -0.000001383 -0.000000531 39 1 0.000001850 0.000001546 0.000000175 40 1 0.000001495 0.000000574 -0.000000222 41 1 0.000000905 0.000002130 0.000000612 42 1 0.000000143 0.000001572 0.000000675 43 1 -0.000000798 -0.000000461 0.000000069 44 1 -0.000001980 -0.000000812 -0.000000009 45 1 -0.000001485 -0.000000541 0.000000241 46 1 0.000002301 -0.000000185 -0.000000782 47 1 0.000002285 -0.000001679 -0.000001376 48 1 0.000002042 -0.000000605 -0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003415 RMS 0.000001292 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 0.000000098 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 3.41D-11 DEPred=-3.80D-11 R=-8.97D-01 Trust test=-8.97D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.48863738D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114426D-03 Quartic linear search produced a step of -0.74020. Iteration 1 RMS(Cart)= 0.00003833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.287041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.946454 6.664002 2 9 0 -2.012774 10.802658 2.890084 3 9 0 2.348961 9.531839 -0.058571 4 8 0 1.107073 8.410621 4.440545 5 7 0 1.134682 11.169457 5.058022 6 7 0 2.181931 10.899826 5.862979 7 7 0 2.704215 12.552594 4.414232 8 7 0 -0.482833 7.355927 6.490468 9 7 0 3.712422 4.226425 12.040548 10 6 0 3.095904 11.753387 5.441917 11 6 0 1.464767 12.150865 4.199223 12 6 0 -0.086647 10.392492 5.137522 13 6 0 -0.045098 9.172598 4.181970 14 6 0 -1.330106 8.307383 4.365558 15 6 0 -1.303059 7.078789 3.446434 16 6 0 -1.462960 7.860284 5.798194 17 6 0 -2.194800 7.255390 8.035213 18 6 0 -0.875942 7.013122 7.769414 19 6 0 2.938031 4.699569 11.321390 20 6 0 0.107556 6.424896 8.696864 21 6 0 -0.142927 6.372961 10.074328 22 6 0 0.779635 5.805077 10.938672 23 6 0 1.975818 5.286822 10.428250 24 6 0 2.242462 5.340915 9.055928 25 6 0 1.310289 5.907882 8.199592 26 6 0 0.060300 9.664763 2.743497 27 6 0 1.174476 9.354228 1.964869 28 6 0 1.264588 9.844100 0.671030 29 6 0 0.284927 10.642517 0.103253 30 6 0 -0.831516 10.958400 0.871070 31 6 0 -0.921438 10.467684 2.162825 32 1 0 4.075781 11.805666 5.894755 33 1 0 0.778506 12.534898 3.456766 34 1 0 0.975846 7.977019 5.303237 35 1 0 -2.195572 8.927434 4.118257 36 1 0 -2.751360 7.050613 8.937666 37 1 0 -1.057010 6.793774 10.479167 38 1 0 0.584499 5.767991 12.004335 39 1 0 3.171537 4.938097 8.668740 40 1 0 1.505967 5.947330 7.134326 41 1 0 1.965201 8.737777 2.372419 42 1 0 0.398062 11.004605 -0.911445 43 1 0 -1.631129 11.579088 0.484357 44 1 0 -0.934578 11.038098 4.903038 45 1 0 -0.171740 10.052239 6.171086 46 1 0 -0.414866 6.478782 3.655051 47 1 0 -2.190691 6.464232 3.610618 48 1 0 -1.282607 7.385440 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827376 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661102 4.226017 4.800151 0.000000 5 N 5.455189 3.839397 5.507793 2.827228 0.000000 6 N 5.986304 5.142285 6.079805 3.061826 1.348105 7 N 7.641789 5.256927 5.408986 4.439313 2.188828 8 N 2.555538 5.213774 7.459461 2.800422 4.383065 9 N 9.343930 12.639450 13.281382 9.058443 10.178708 10 C 7.259358 5.789156 5.979010 4.016501 2.082005 11 C 6.584724 3.952820 5.076406 3.765051 1.345234 12 C 4.072772 2.988173 5.802783 2.416311 1.449703 13 C 4.022299 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978163 5.882834 2.440517 3.840071 15 C 3.723099 3.831504 5.624923 2.927588 5.027262 16 C 1.734242 4.173364 7.185160 2.958235 4.271560 17 C 1.717015 6.252087 9.557056 5.015832 5.938774 18 C 2.539577 6.281785 8.832965 4.119068 5.354378 19 C 8.188857 11.525845 12.377454 8.029343 9.183752 20 C 3.984578 7.574913 9.556916 4.801916 6.066879 21 C 4.696789 8.644762 10.902461 6.119974 7.057052 22 C 6.071795 9.876899 11.717119 7.008690 7.967727 23 C 6.755483 10.156637 11.319577 6.809219 8.009510 24 C 6.293525 9.271208 10.032411 5.658088 7.154183 25 C 4.977553 7.949368 9.077949 4.520557 6.130617 26 C 5.240625 2.369373 3.620390 2.355542 2.962334 27 C 6.417442 3.621123 2.346331 2.650266 3.586675 28 C 7.575650 4.072362 1.343759 4.035953 4.584664 29 C 7.801419 3.615453 2.349474 4.946654 5.054650 30 C 6.868313 2.344365 3.607595 4.794837 4.630448 31 C 5.548491 1.353561 4.062747 3.678909 3.619707 32 H 8.064224 6.863277 6.602597 4.738595 3.123292 33 H 6.733507 3.333621 4.882856 4.252698 2.134318 34 H 4.167523 4.768583 5.749077 0.974407 3.205779 35 H 2.834132 2.249064 6.201933 3.358337 4.123155 36 H 2.452943 7.155180 10.634944 6.079575 6.864243 37 H 4.417862 8.635903 11.407960 6.615317 7.303350 38 H 6.771309 10.731416 12.759059 8.029166 8.816451 39 H 7.120638 9.729492 9.896719 5.847911 7.484377 40 H 4.918399 7.346383 8.080663 3.671972 5.632007 41 H 6.582739 4.511761 2.586023 2.262865 3.716893 42 H 8.833877 4.506055 2.588908 5.989595 6.017003 43 H 7.290974 2.556563 4.508561 5.760934 5.360589 44 H 4.095647 2.295631 6.137427 3.359446 2.079209 45 H 3.531179 3.836340 6.740428 2.706482 2.047883 46 H 4.207322 4.672728 5.545348 2.581724 5.135353 47 H 3.480922 4.401451 6.594058 3.918221 5.940726 48 H 4.619032 3.528797 4.881736 3.306429 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478161 6.439983 0.000000 9 N 9.221661 11.335884 7.628718 0.000000 10 C 1.319547 1.359518 5.765802 10.028817 0.000000 11 C 2.201706 1.320549 5.659892 11.372558 2.088753 12 C 2.435184 3.602513 3.347857 10.005252 3.474669 13 C 3.281580 4.363146 2.970028 10.017027 4.256035 14 C 4.614914 5.856614 2.477576 10.049218 5.711660 15 C 5.708342 6.852549 3.164763 10.351320 6.721957 16 C 4.746393 6.426389 1.301641 8.885747 6.005533 17 C 6.095596 8.072932 2.308068 7.753232 7.412740 18 C 5.300146 7.400035 1.381214 6.860128 6.607792 19 C 8.295127 10.461048 6.488171 1.157900 9.184197 20 C 5.688492 7.914055 2.466488 5.385958 6.922263 21 C 6.605524 8.850468 3.731731 4.830875 7.803733 22 C 7.327043 9.581300 4.877036 3.508206 8.423882 23 C 7.238094 9.459938 5.082548 2.596100 8.242243 24 C 6.410934 8.588764 4.250775 3.508679 7.410076 25 C 5.580235 7.773299 2.869360 4.832234 6.705454 26 C 3.969618 4.256901 4.434581 11.373156 4.567134 27 C 4.312667 4.309180 5.217368 11.586839 4.640874 28 C 5.377026 4.839424 6.565847 12.915730 5.455315 29 C 6.069537 5.299612 7.224102 13.979019 6.134897 30 C 5.831248 5.253270 6.684088 13.810290 6.078592 31 C 4.848586 4.749847 5.348261 12.569621 5.342707 32 H 2.099577 2.151986 6.398125 9.764614 1.080719 33 H 3.230004 2.150677 6.133194 12.301215 3.149908 34 H 3.211036 4.971265 1.980661 8.182125 4.332994 35 H 5.108514 6.102237 3.321219 10.943791 6.143110 36 H 6.971908 8.971987 3.350852 7.706127 8.278094 37 H 6.975643 9.170292 4.068835 5.637079 8.198679 38 H 8.161114 10.398736 5.836392 3.487354 9.230247 39 H 6.662869 8.734975 4.893382 3.488284 7.540973 40 H 5.157564 7.243219 2.520719 5.648094 6.253194 41 H 4.111622 4.389530 4.986051 10.811004 4.449069 42 H 7.006139 6.006451 8.299225 14.989424 6.942928 43 H 6.628001 5.931850 7.431490 14.702406 6.852199 44 H 3.263930 3.971580 4.035144 10.905849 4.128780 45 H 2.520536 4.196359 2.732925 9.136597 3.755408 46 H 5.582466 6.869950 2.968769 9.613749 6.583301 47 H 6.623251 7.853283 3.464886 10.531772 7.699150 48 H 6.029774 6.830692 4.169729 11.309435 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547508 1.559982 0.000000 15 C 5.826964 3.914086 2.550983 1.534589 0.000000 16 C 5.434830 2.956823 2.518865 1.506650 2.483360 17 C 7.216157 4.762597 4.810861 3.914174 4.677957 18 C 6.679939 4.355454 4.268886 3.669825 4.344525 19 C 10.412377 8.932988 8.937470 8.922832 9.255403 20 C 7.406587 5.333709 5.287479 4.936684 5.475805 21 C 8.395578 6.366463 6.524371 6.143407 6.765581 22 C 9.282166 7.446352 7.594300 7.342913 7.879949 23 C 9.283159 7.636323 7.628851 7.537186 7.918835 24 C 8.400465 6.804196 6.608342 6.600208 6.859836 25 C 7.416310 5.607087 5.351329 5.237281 5.549155 26 C 3.205053 2.506499 1.523988 2.531163 3.006681 27 C 3.591348 3.568494 2.536906 3.623827 3.675709 28 C 4.220116 4.698523 3.806954 4.769011 4.684296 29 C 4.521515 5.054152 4.348047 5.121369 5.137968 30 C 4.215624 4.367803 3.843125 4.414513 4.680410 31 C 3.560054 3.090526 2.553853 3.112224 3.643885 32 H 3.132314 4.460523 5.181537 6.618160 7.567666 33 H 1.081516 2.857155 3.536850 4.810824 5.839705 34 H 4.344983 2.644023 1.931055 2.511134 3.073750 35 H 4.878026 2.762763 2.165341 1.093001 2.159957 36 H 8.138866 5.719261 5.868842 4.950112 5.679084 37 H 8.631077 6.513490 6.807162 6.304112 7.042806 38 H 10.121054 8.305996 8.554364 8.274367 8.861080 39 H 8.655268 7.268816 6.957646 7.080555 7.202573 40 H 6.862971 5.126705 4.639457 4.612943 4.771937 41 H 3.903436 3.820204 2.739498 3.875163 3.819329 42 H 5.345156 6.099150 5.430978 6.173194 6.107123 43 H 4.869469 5.044341 4.688180 5.085114 5.397613 44 H 2.736871 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765188 4.188677 46 H 6.000138 4.197924 2.769659 2.164779 1.091979 47 H 6.785766 4.710591 3.502179 2.169735 1.092029 48 H 5.787986 4.239836 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539874 4.939268 3.765081 2.455089 2.421107 25 C 4.155658 3.758783 2.487210 3.722256 1.400410 26 C 3.861041 6.236410 5.759131 10.320598 6.778020 27 C 4.886954 7.253014 6.586177 10.598136 7.418832 28 C 6.137007 8.538148 7.936205 11.945576 8.800210 29 C 6.574822 8.974278 8.560966 12.969357 9.574443 30 C 5.854366 8.178984 7.946971 12.751144 9.092722 31 C 4.506405 6.813606 6.585583 11.491126 7.752202 32 H 6.800957 8.037833 7.141595 9.013294 7.249228 33 H 5.688451 7.594467 7.199037 11.309653 8.077186 34 H 2.491262 4.247050 3.231137 7.128115 3.831413 35 H 2.120782 4.258905 4.328621 9.803767 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818065 2.735064 2.724640 4.588614 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185287 5.879522 4.636443 2.673570 3.405780 40 H 3.776132 4.027195 2.685655 4.597741 2.150615 41 H 4.925263 7.181248 6.338303 9.865983 6.985619 42 H 7.639988 10.041028 9.639104 13.994542 10.647899 43 H 6.488039 8.719375 8.630782 13.625208 9.850584 44 H 3.343500 5.070262 4.941657 9.816787 6.063068 45 H 2.571180 3.923023 3.505250 8.052788 4.428903 46 H 2.756830 4.791357 4.174457 8.554547 5.069094 47 H 2.695188 4.494773 4.396069 9.427291 5.581522 48 H 3.437663 5.711760 5.399374 10.229852 6.521316 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038554 9.087107 9.049365 7.956398 6.741335 27 C 8.739957 9.658235 9.424159 8.217688 7.125133 28 C 10.121854 11.044154 10.792496 9.567728 8.495596 29 C 10.855161 11.876526 11.753645 10.587224 9.434980 30 C 10.305357 11.424061 11.462444 10.392179 9.154360 31 C 8.942300 10.082115 10.176084 9.154719 7.887645 32 H 8.048641 8.503689 8.213267 7.426108 6.909708 33 H 9.089040 10.063270 10.127673 9.232940 8.166672 34 H 5.156353 6.042678 5.873915 4.757736 3.575200 35 H 6.798049 8.069636 8.394675 7.545850 6.169769 36 H 2.924917 4.245388 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328023 9.131647 8.763882 7.502322 6.511003 42 H 11.934489 12.946272 12.797307 11.611534 10.479492 43 H 11.012995 12.183747 12.307871 11.286777 10.016954 44 H 7.009455 8.170184 8.489732 7.732914 6.498139 45 H 5.364068 6.455492 6.741265 6.028868 4.846332 46 H 6.425906 7.411602 7.280959 6.125814 4.894378 47 H 6.780945 7.934588 8.076274 7.110983 5.798712 48 H 7.825979 8.926867 8.916401 7.805811 6.523932 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465448 6.248028 7.018902 7.073672 33 H 3.043394 3.535423 3.903459 3.882110 3.429773 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021996 4.969543 5.021418 4.065673 36 H 7.287451 8.326988 9.605659 10.008380 9.166601 37 H 8.326557 9.166719 10.530616 11.147790 10.474278 38 H 10.060951 10.677081 12.063208 12.864156 12.365074 39 H 8.193270 8.272385 9.574376 10.688334 10.633538 40 H 5.932002 6.200011 7.550979 8.542348 8.354821 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034073 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347714 3.694714 4.801074 5.517397 5.290664 47 H 4.007775 4.731270 5.657176 5.990690 5.435994 48 H 2.667939 3.178241 3.939105 4.281681 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961656 4.921652 0.000000 35 H 2.796337 7.125309 4.721918 3.516440 0.000000 36 H 7.805348 8.858876 8.519249 5.287662 5.201736 37 H 9.092719 8.513603 9.254391 5.685317 6.805146 38 H 11.009554 9.271976 10.903652 7.066660 8.938742 39 H 9.468669 7.461645 9.518543 5.038127 8.088730 40 H 7.144349 6.516178 7.579558 2.784521 5.628418 41 H 3.371822 5.125753 4.123370 3.185478 4.516187 42 H 3.388289 7.777640 4.644115 6.937030 6.028223 43 H 2.134511 7.867183 3.943999 6.556891 4.533772 44 H 2.798984 5.164917 2.695696 3.630438 2.580869 45 H 4.098877 4.603509 3.799223 2.525203 3.094380 46 H 4.288903 7.318324 6.175759 2.625891 3.062902 47 H 4.442380 8.544991 6.759645 3.896208 2.514973 48 H 3.112250 7.776642 5.646727 3.726854 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.304999 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959663 2.479334 0.000000 41 H 8.258023 8.867484 10.173484 7.452280 5.538344 42 H 11.070587 12.230878 13.938231 11.673672 9.567545 43 H 9.655073 11.096174 13.091515 11.582421 9.261758 44 H 5.956421 7.008744 8.972739 8.261398 6.070488 45 H 4.828889 5.473652 7.276914 6.600774 4.537930 46 H 5.804500 6.861496 8.438868 6.353980 4.009663 47 H 5.388472 6.969275 8.867971 7.527760 5.133126 48 H 6.710672 8.105675 9.918610 8.071416 5.681073 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965339 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480495 6.127456 4.755516 4.377114 47 H 4.896282 6.911273 6.020663 4.916139 4.848294 48 H 3.518201 5.184320 4.622898 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996204570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= 0.000001 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000015 0.000017 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3219 2672. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 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 0.000000037 -0.000003105 -0.000001299 2 9 -0.000001029 -0.000001339 -0.000000241 3 9 0.000001029 0.000003037 0.000001006 4 8 0.000000433 0.000000864 0.000000323 5 7 -0.000002119 0.000000567 0.000001002 6 7 -0.000002187 0.000001591 0.000001211 7 7 -0.000002931 0.000002192 0.000001856 8 7 0.000000673 -0.000000986 -0.000000607 9 7 0.000001215 0.000001203 0.000000084 10 6 -0.000002643 0.000002317 0.000001690 11 6 -0.000002524 0.000001269 0.000001286 12 6 -0.000001292 -0.000000199 0.000000254 13 6 -0.000000092 -0.000000094 0.000000073 14 6 0.000000576 -0.000001108 -0.000000653 15 6 0.000001848 -0.000000906 -0.000000920 16 6 0.000000352 -0.000001584 -0.000000759 17 6 0.000000172 -0.000002604 -0.000001123 18 6 0.000000456 -0.000001577 -0.000000869 19 6 0.000001422 0.000000615 0.000000263 20 6 0.000000610 -0.000000958 -0.000000530 21 6 0.000000141 -0.000001480 -0.000000768 22 6 0.000000142 -0.000000810 -0.000000436 23 6 0.000000891 0.000000183 -0.000000274 24 6 0.000001370 0.000000701 -0.000000373 25 6 0.000001199 0.000000182 -0.000000306 26 6 -0.000000026 0.000000447 0.000000172 27 6 0.000000552 0.000001544 0.000000490 28 6 0.000000670 0.000001916 0.000000528 29 6 0.000000064 0.000001259 0.000000533 30 6 -0.000000416 0.000000114 0.000000166 31 6 -0.000000464 -0.000000257 -0.000000022 32 1 -0.000002894 0.000003009 0.000002108 33 1 -0.000002676 0.000000876 0.000001072 34 1 0.000000534 0.000000605 0.000000074 35 1 0.000000170 -0.000001734 -0.000000776 36 1 0.000000029 -0.000003389 -0.000001426 37 1 -0.000000277 -0.000002349 -0.000000904 38 1 0.000000031 -0.000001367 -0.000000524 39 1 0.000001882 0.000001530 0.000000137 40 1 0.000001539 0.000000541 -0.000000193 41 1 0.000000916 0.000002108 0.000000644 42 1 0.000000175 0.000001584 0.000000623 43 1 -0.000000804 -0.000000447 0.000000061 44 1 -0.000001921 -0.000000908 0.000000153 45 1 -0.000001553 -0.000000626 0.000000187 46 1 0.000002337 -0.000000174 -0.000000774 47 1 0.000002373 -0.000001650 -0.000001358 48 1 0.000002009 -0.000000603 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003389 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000076 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -7.09D-11 DEPred=-4.29D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.10894888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 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D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.748729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963126 7.946495 6.664015 2 9 0 -2.012782 10.802635 2.890070 3 9 0 2.348981 9.531855 -0.058559 4 8 0 1.107082 8.410638 4.440556 5 7 0 1.134659 11.169477 5.058023 6 7 0 2.181906 10.899860 5.862986 7 7 0 2.704183 12.552628 4.414237 8 7 0 -0.482829 7.355918 6.490465 9 7 0 3.712404 4.226360 12.040530 10 6 0 3.095874 11.753427 5.441927 11 6 0 1.464740 12.150885 4.199221 12 6 0 -0.086662 10.392501 5.137517 13 6 0 -0.045096 9.172603 4.181972 14 6 0 -1.330096 8.307376 4.365556 15 6 0 -1.303031 7.078776 3.446441 16 6 0 -1.462953 7.860286 5.798195 17 6 0 -2.194784 7.255432 8.035227 18 6 0 -0.875933 7.013135 7.769418 19 6 0 2.938018 4.699518 11.321377 20 6 0 0.107561 6.424895 8.696865 21 6 0 -0.142898 6.373005 10.074335 22 6 0 0.779660 5.805106 10.938674 23 6 0 1.975811 5.286789 10.428241 24 6 0 2.242429 5.340837 9.055912 25 6 0 1.310262 5.907821 8.199581 26 6 0 0.060305 9.664763 2.743497 27 6 0 1.174489 9.354238 1.964876 28 6 0 1.264601 9.844105 0.671035 29 6 0 0.284933 10.642508 0.103249 30 6 0 -0.831517 10.958381 0.871059 31 6 0 -0.921439 10.467669 2.162817 32 1 0 4.075747 11.805718 5.894771 33 1 0 0.778480 12.534910 3.456759 34 1 0 0.975851 7.977031 5.303245 35 1 0 -2.195567 8.927417 4.118246 36 1 0 -2.751339 7.050673 8.937688 37 1 0 -1.056955 6.793866 10.479181 38 1 0 0.584544 5.768055 12.004343 39 1 0 3.171481 4.937972 8.668716 40 1 0 1.505920 5.947235 7.134310 41 1 0 1.965219 8.737798 2.372432 42 1 0 0.398068 11.004593 -0.911449 43 1 0 -1.631137 11.579058 0.484341 44 1 0 -0.934598 11.038098 4.903023 45 1 0 -0.171761 10.052252 6.171082 46 1 0 -0.414833 6.478780 3.655067 47 1 0 -2.190657 6.464211 3.610624 48 1 0 -1.282575 7.385421 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827355 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661093 4.226015 4.800154 0.000000 5 N 5.455150 3.839398 5.507794 2.827228 0.000000 6 N 5.986265 5.142285 6.079806 3.061826 1.348105 7 N 7.641750 5.256931 5.408987 4.439313 2.188829 8 N 2.555538 5.213776 7.459461 2.800424 4.383080 9 N 9.343929 12.639465 13.281383 9.058449 10.178756 10 C 7.259319 5.789158 5.979011 4.016500 2.082005 11 C 6.584687 3.952824 5.076405 3.765051 1.345234 12 C 4.072736 2.988171 5.802781 2.416311 1.449703 13 C 4.022285 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882835 2.440517 3.840071 15 C 3.723121 3.831503 5.624927 2.927587 5.027262 16 C 1.734242 4.173359 7.185161 2.958234 4.271556 17 C 1.717015 6.252073 9.557054 5.015823 5.938745 18 C 2.539576 6.281781 8.832963 4.119064 5.354375 19 C 8.188857 11.525858 12.377454 8.029348 9.183795 20 C 3.984578 7.574915 9.556914 4.801915 6.066891 21 C 4.696790 8.644753 10.902446 6.119956 7.057031 22 C 6.071796 9.876895 11.717105 7.008676 7.967720 23 C 6.755482 10.156647 11.319577 6.809222 8.009545 24 C 6.293522 9.271228 10.032425 5.658110 7.154252 25 C 4.977549 7.949386 9.077964 4.520580 6.130681 26 C 5.240614 2.369372 3.620390 2.355542 2.962336 27 C 6.417437 3.621123 2.346331 2.650267 3.586675 28 C 7.575645 4.072362 1.343759 4.035954 4.584665 29 C 7.801411 3.615453 2.349474 4.946655 5.054652 30 C 6.868300 2.344365 3.607594 4.794837 4.630450 31 C 5.548476 1.353561 4.062746 3.678909 3.619709 32 H 8.064184 6.863279 6.602598 4.738595 3.123292 33 H 6.733473 3.333626 4.882855 4.252700 2.134318 34 H 4.167513 4.768582 5.749078 0.974407 3.205786 35 H 2.834130 2.249060 6.201932 3.358337 4.123156 36 H 2.452945 7.155163 10.634941 6.079564 6.864206 37 H 4.417865 8.635881 11.407933 6.615285 7.303294 38 H 6.771312 10.731406 12.759037 8.029144 8.816426 39 H 7.120634 9.729522 9.896746 5.847947 7.484478 40 H 4.918392 7.346411 8.080694 3.672021 5.632107 41 H 6.582736 4.511761 2.586023 2.262867 3.716892 42 H 8.833869 4.506055 2.588907 5.989596 6.017005 43 H 7.290959 2.556564 4.508561 5.760934 5.360592 44 H 4.095611 2.295627 6.137422 3.359446 2.079209 45 H 3.531135 3.836336 6.740428 2.706483 2.047883 46 H 4.207345 4.672728 5.545354 2.581723 5.135353 47 H 3.480958 4.401450 6.594062 3.918220 5.940725 48 H 4.619052 3.528798 4.881740 3.306428 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478176 6.439997 0.000000 9 N 9.221717 11.335942 7.628718 0.000000 10 C 1.319547 1.359518 5.765816 10.028879 0.000000 11 C 2.201706 1.320549 5.659906 11.372608 2.088753 12 C 2.435184 3.602513 3.347873 10.005288 3.474669 13 C 3.281580 4.363147 2.970033 10.017039 4.256035 14 C 4.614914 5.856615 2.477574 10.049215 5.711659 15 C 5.708341 6.852550 3.164747 10.351292 6.721956 16 C 4.746389 6.426386 1.301641 8.885746 6.005529 17 C 6.095564 8.072901 2.308068 7.753232 7.412707 18 C 5.300141 7.400031 1.381214 6.860128 6.607786 19 C 8.295177 10.461099 6.488171 1.157900 9.184252 20 C 5.688505 7.914067 2.466488 5.385958 6.922275 21 C 6.605496 8.850441 3.731728 4.830876 7.803703 22 C 7.327033 9.581290 4.877034 3.508207 8.423871 23 C 7.238134 9.459978 5.082547 2.596101 8.242286 24 C 6.411019 8.588846 4.250776 3.508679 7.410166 25 C 5.580312 7.773371 2.869362 4.832234 6.705533 26 C 3.969619 4.256904 4.434583 11.373165 4.567135 27 C 4.312668 4.309180 5.217369 11.586844 4.640875 28 C 5.377027 4.839427 6.565847 12.915735 5.455316 29 C 6.069539 5.299617 7.224102 13.979026 6.134901 30 C 5.831250 5.253276 6.684089 13.810300 6.078596 31 C 4.848587 4.749851 5.348263 12.569633 5.342709 32 H 2.099577 2.151986 6.398139 9.764683 1.080719 33 H 3.230004 2.150677 6.133207 12.301262 3.149908 34 H 3.211044 4.971272 1.980662 8.182131 4.333000 35 H 5.108514 6.102238 3.321220 10.943794 6.143110 36 H 6.971867 8.971946 3.350852 7.706124 8.278051 37 H 6.975575 9.170225 4.068830 5.637081 8.198607 38 H 8.161081 10.398702 5.836389 3.487355 9.230209 39 H 6.662993 8.735098 4.893385 3.488283 7.541108 40 H 5.157685 7.243331 2.520723 5.648095 6.253318 41 H 4.111621 4.389528 4.986053 10.811006 4.449066 42 H 7.006142 6.006456 8.299226 14.989431 6.942931 43 H 6.628004 5.931856 7.431491 14.702418 6.852204 44 H 3.263930 3.971579 4.035160 10.905889 4.128779 45 H 2.520537 4.196359 2.732945 9.136640 3.755409 46 H 5.582464 6.869951 2.968750 9.613712 6.583299 47 H 6.623249 7.853284 3.464867 10.531734 7.699148 48 H 6.029774 6.830695 4.169716 11.309407 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956820 2.518863 1.506650 2.483361 17 C 7.216129 4.762573 4.810850 3.914174 4.677969 18 C 6.679935 4.355452 4.268883 3.669823 4.344520 19 C 10.412422 8.933021 8.937481 8.922830 9.255376 20 C 7.406599 5.333721 5.287482 4.936682 5.475791 21 C 8.395556 6.366450 6.524359 6.143402 6.765575 22 C 9.282159 7.446350 7.594293 7.342909 7.879937 23 C 9.283195 7.636351 7.628860 7.537183 7.918811 24 C 8.400536 6.804248 6.608366 6.600207 6.859803 25 C 7.416373 5.607137 5.351353 5.237280 5.549125 26 C 3.205055 2.506498 1.523988 2.531163 3.006682 27 C 3.591349 3.568493 2.536906 3.623828 3.675712 28 C 4.220117 4.698522 3.806954 4.769012 4.684298 29 C 4.521519 5.054150 4.348047 5.121368 5.137970 30 C 4.215629 4.367801 3.843124 4.414511 4.680410 31 C 3.560058 3.090525 2.553852 3.112222 3.643885 32 H 3.132314 4.460524 5.181537 6.618159 7.567665 33 H 1.081516 2.857155 3.536852 4.810826 5.839708 34 H 4.344990 2.644030 1.931056 2.511131 3.073742 35 H 4.878027 2.762763 2.165341 1.093001 2.159957 36 H 8.138829 5.719231 5.868830 4.950113 5.679100 37 H 8.631019 6.513449 6.807135 6.304104 7.042810 38 H 10.121027 8.305981 8.554349 8.274362 8.861073 39 H 8.655372 7.268889 6.957682 7.080555 7.202531 40 H 6.863070 5.126782 4.639499 4.612944 4.771894 41 H 3.903434 3.820203 2.739499 3.875165 3.819333 42 H 5.345159 6.099149 5.430978 6.173193 6.107125 43 H 4.869474 5.044340 4.688179 5.085111 5.397612 44 H 2.736869 1.091228 2.188881 2.811073 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188675 46 H 6.000139 4.197924 2.769660 2.164779 1.091978 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239836 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722257 1.400410 26 C 3.861040 6.236402 5.759128 10.320606 6.778021 27 C 4.886954 7.253010 6.586175 10.598140 7.418832 28 C 6.137007 8.538144 7.936203 11.945580 8.800209 29 C 6.574821 8.974272 8.560964 12.969363 9.574442 30 C 5.854363 8.178974 7.946967 12.751153 9.092722 31 C 4.506402 6.813595 6.585579 11.491136 7.752203 32 H 6.800953 8.037799 7.141589 9.013354 7.249241 33 H 5.688449 7.594443 7.199036 11.309694 8.077198 34 H 2.491259 4.247041 3.231132 7.128121 3.831411 35 H 2.120782 4.258905 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735070 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027188 2.685652 4.597742 2.150615 41 H 4.925265 7.181245 6.338301 9.865985 6.985618 42 H 7.639986 10.041021 9.639101 13.994547 10.647898 43 H 6.488035 8.719365 8.630778 13.625219 9.850585 44 H 3.343498 5.070240 4.941659 9.816823 6.063083 45 H 2.571175 3.922992 3.505249 8.052827 4.428919 46 H 2.756830 4.791369 4.174450 8.554513 5.069075 47 H 2.695189 4.494793 4.396064 9.427257 5.581505 48 H 3.437663 5.711770 5.399370 10.229826 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038541 9.087098 9.049371 7.956418 6.741354 27 C 8.739942 9.658224 9.424161 8.217705 7.125151 28 C 10.121839 11.044143 10.792498 9.567744 8.495612 29 C 10.855148 11.876516 11.753648 10.587241 9.434996 30 C 10.305346 11.424053 11.462451 10.392197 9.154376 31 C 8.942288 10.082108 10.176091 9.154738 7.887663 32 H 8.048608 8.503675 8.213313 7.426207 6.909793 33 H 9.089022 10.063266 10.127706 9.233003 8.166729 34 H 5.156336 6.042666 5.873918 4.757757 3.575224 35 H 6.798049 8.069637 8.394677 7.545853 6.169772 36 H 2.924922 4.245390 5.261083 5.279701 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328007 9.131633 8.763883 7.502339 6.511022 42 H 11.934476 12.946262 12.797310 11.611550 10.479506 43 H 11.012985 12.183741 12.307879 11.286795 10.016970 44 H 7.009447 8.170188 8.489763 7.732967 6.498187 45 H 5.364054 6.455493 6.741299 6.028930 4.846392 46 H 6.425896 7.411584 7.280928 6.125772 4.894339 47 H 6.780944 7.934578 8.076242 7.110934 5.798667 48 H 7.825972 8.926854 8.916378 7.805779 6.523904 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465449 6.248030 7.018906 7.073677 33 H 3.043397 3.535423 3.903460 3.882113 3.429778 34 H 3.199839 3.616748 5.002670 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021416 4.065669 36 H 7.287441 8.326982 9.605653 10.008372 9.166590 37 H 8.326531 9.166692 10.530589 11.147765 10.474254 38 H 10.060936 10.677061 12.063189 12.864139 12.365060 39 H 8.193301 8.272415 9.574405 10.688363 10.633568 40 H 5.932037 6.200046 7.551010 8.542377 8.354849 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989529 4.916484 4.968055 4.034068 45 H 3.457216 4.471217 5.688319 6.113555 5.417249 46 H 3.347716 3.694719 4.801079 5.517401 5.290666 47 H 4.007776 4.731273 5.657179 5.990692 5.435994 48 H 2.667940 3.178243 3.939108 4.281683 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961663 4.921659 0.000000 35 H 2.796334 7.125309 4.721920 3.516439 0.000000 36 H 7.805336 8.858831 8.519217 5.287651 5.201737 37 H 9.092695 8.513524 9.254340 5.685287 6.805143 38 H 11.009541 9.271933 10.903629 7.066641 8.938742 39 H 9.468699 7.461796 9.518635 5.038161 8.088735 40 H 7.144379 6.516310 7.579645 2.784573 5.628421 41 H 3.371822 5.125751 4.123369 3.185479 4.516188 42 H 3.388289 7.777645 4.644118 6.937030 6.028220 43 H 2.134511 7.867188 3.944005 6.556891 4.533768 44 H 2.798980 5.164917 2.695693 3.630444 2.580870 45 H 4.098875 4.603511 3.799223 2.525212 3.094379 46 H 4.288904 7.318322 6.175762 2.625880 3.062902 47 H 4.442379 8.544989 6.759648 3.896199 2.514972 48 H 3.112251 7.776642 5.646732 3.726845 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305014 0.000000 38 H 4.709310 2.464331 0.000000 39 H 6.294096 4.960019 4.302056 0.000000 40 H 4.753314 4.298054 4.959663 2.479336 0.000000 41 H 8.258019 8.867456 10.173462 7.452311 5.538383 42 H 11.070580 12.230853 13.938213 11.673700 9.567573 43 H 9.655060 11.096151 13.091503 11.582450 9.261784 44 H 5.956393 7.008710 8.972731 8.261469 6.070557 45 H 4.828852 5.473606 7.276900 6.600856 4.538016 46 H 5.804516 6.861496 8.438856 6.353928 4.009609 47 H 5.388498 6.969292 8.867970 7.527697 5.133060 48 H 6.710687 8.105676 9.918602 8.071377 5.681036 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965334 4.505835 0.000000 45 H 4.552385 7.168954 6.066295 1.778141 0.000000 46 H 3.523203 6.480499 6.127457 4.755516 4.377113 47 H 4.896287 6.911274 6.020661 4.916138 4.848291 48 H 3.518204 5.184323 4.622900 4.442626 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995063303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000005 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3071. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2348 1315. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 -0.000000075 -0.000003003 -0.000001212 2 9 -0.000001071 -0.000001299 -0.000000357 3 9 0.000001013 0.000003013 0.000001015 4 8 0.000000453 0.000001077 0.000000059 5 7 -0.000001933 0.000000531 0.000001001 6 7 -0.000002218 0.000001358 0.000001078 7 7 -0.000002895 0.000002097 0.000001675 8 7 0.000000612 -0.000000906 -0.000000582 9 7 0.000001357 0.000001200 0.000000215 10 6 -0.000002741 0.000002507 0.000001876 11 6 -0.000002567 0.000001419 0.000001276 12 6 -0.000001480 0.000000069 0.000000424 13 6 0.000000032 -0.000000387 0.000000072 14 6 0.000000390 -0.000001115 -0.000000647 15 6 0.000001778 -0.000000911 -0.000001025 16 6 0.000000645 -0.000001551 -0.000000751 17 6 0.000000177 -0.000002780 -0.000001246 18 6 0.000000427 -0.000001504 -0.000000777 19 6 0.000000935 0.000000814 -0.000000168 20 6 0.000000565 -0.000000960 -0.000000672 21 6 0.000000180 -0.000001530 -0.000000491 22 6 0.000000205 -0.000000924 -0.000000439 23 6 0.000001076 0.000000133 -0.000000263 24 6 0.000001455 0.000000710 -0.000000097 25 6 0.000001314 0.000000118 -0.000000321 26 6 0.000000069 0.000000454 0.000000215 27 6 0.000000453 0.000001545 0.000000561 28 6 0.000000760 0.000001924 0.000000456 29 6 0.000000022 0.000001248 0.000000608 30 6 -0.000000461 0.000000165 0.000000184 31 6 -0.000000410 -0.000000195 -0.000000134 32 1 -0.000002876 0.000002971 0.000002098 33 1 -0.000002668 0.000000821 0.000001127 34 1 0.000000484 0.000000542 0.000000177 35 1 0.000000191 -0.000001801 -0.000000722 36 1 -0.000000044 -0.000003383 -0.000001435 37 1 -0.000000307 -0.000002406 -0.000000883 38 1 -0.000000022 -0.000001368 -0.000000579 39 1 0.000001869 0.000001601 0.000000102 40 1 0.000001606 0.000000567 -0.000000197 41 1 0.000000913 0.000002056 0.000000644 42 1 0.000000170 0.000001591 0.000000603 43 1 -0.000000785 -0.000000434 0.000000045 44 1 -0.000001874 -0.000001007 0.000000295 45 1 -0.000001512 -0.000000614 0.000000147 46 1 0.000002379 -0.000000204 -0.000000723 47 1 0.000002413 -0.000001637 -0.000001391 48 1 0.000001989 -0.000000614 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000065 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 3.23D-11 DEPred=-2.75D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.06190670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000027 0.000004 NO Predicted change in Energy=-1.432451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946478 6.664013 2 9 0 -2.012779 10.802646 2.890070 3 9 0 2.348975 9.531838 -0.058560 4 8 0 1.107075 8.410632 4.440554 5 7 0 1.134671 11.169469 5.058020 6 7 0 2.181917 10.899849 5.862985 7 7 0 2.704203 12.552608 4.414229 8 7 0 -0.482832 7.355927 6.490469 9 7 0 3.712415 4.226386 12.040533 10 6 0 3.095889 11.753411 5.441923 11 6 0 1.464757 12.150872 4.199215 12 6 0 -0.086655 10.392501 5.137519 13 6 0 -0.045099 9.172602 4.181973 14 6 0 -1.330104 8.307385 4.365560 15 6 0 -1.303054 7.078788 3.446440 16 6 0 -1.462958 7.860289 5.798198 17 6 0 -2.194792 7.255413 8.035224 18 6 0 -0.875938 7.013131 7.769418 19 6 0 2.938027 4.699539 11.321379 20 6 0 0.107559 6.424896 8.696865 21 6 0 -0.142918 6.372967 10.074331 22 6 0 0.779643 5.805074 10.938670 23 6 0 1.975817 5.286803 10.428243 24 6 0 2.242454 5.340891 9.055919 25 6 0 1.310283 5.907868 8.199587 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174483 9.354229 1.964875 28 6 0 1.264598 9.844096 0.671034 29 6 0 0.284934 10.642505 0.103249 30 6 0 -0.831514 10.958384 0.871060 31 6 0 -0.921438 10.467674 2.162817 32 1 0 4.075762 11.805697 5.894767 33 1 0 0.778499 12.534898 3.456752 34 1 0 0.975845 7.977029 5.303245 35 1 0 -2.195571 8.927433 4.118258 36 1 0 -2.751349 7.050645 8.937681 37 1 0 -1.056993 6.793791 10.479174 38 1 0 0.584511 5.767991 12.004335 39 1 0 3.171522 4.938061 8.668727 40 1 0 1.505956 5.947312 7.134321 41 1 0 1.965209 8.737785 2.372431 42 1 0 0.398071 11.004588 -0.911450 43 1 0 -1.631129 11.579066 0.484341 44 1 0 -0.934588 11.038102 4.903030 45 1 0 -0.171750 10.052251 6.171084 46 1 0 -0.414855 6.478788 3.655055 47 1 0 -2.190680 6.464225 3.610630 48 1 0 -1.282608 7.385436 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827372 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661097 4.226017 4.800151 0.000000 5 N 5.455172 3.839402 5.507792 2.827227 0.000000 6 N 5.986285 5.142290 6.079808 3.061829 1.348105 7 N 7.641773 5.256933 5.408982 4.439311 2.188829 8 N 2.555538 5.213778 7.459458 2.800421 4.383073 9 N 9.343930 12.639463 13.281372 9.058443 10.178735 10 C 7.259340 5.789162 5.979012 4.016503 2.082005 11 C 6.584709 3.952826 5.076400 3.765047 1.345234 12 C 4.072758 2.988177 5.802782 2.416310 1.449702 13 C 4.022294 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723109 3.831498 5.624926 2.927592 5.027263 16 C 1.734242 4.173365 7.185161 2.958234 4.271558 17 C 1.717015 6.252087 9.557053 5.015826 5.938762 18 C 2.539577 6.281789 8.832961 4.119064 5.354379 19 C 8.188857 11.525856 12.377444 8.029343 9.183777 20 C 3.984578 7.574919 9.556909 4.801913 6.066888 21 C 4.696789 8.644770 10.902453 6.119968 7.057056 22 C 6.071795 9.876908 11.717110 7.008685 7.967737 23 C 6.755483 10.156647 11.319568 6.809217 8.009531 24 C 6.293525 9.271217 10.032403 5.658090 7.154209 25 C 4.977552 7.949375 9.077943 4.520559 6.130639 26 C 5.240622 2.369373 3.620390 2.355542 2.962335 27 C 6.417441 3.621123 2.346331 2.650265 3.586674 28 C 7.575651 4.072363 1.343759 4.035953 4.584664 29 C 7.801419 3.615453 2.349474 4.946654 5.054652 30 C 6.868312 2.344364 3.607595 4.794837 4.630451 31 C 5.548489 1.353561 4.062746 3.678909 3.619710 32 H 8.064205 6.863283 6.602601 4.738598 3.123292 33 H 6.733495 3.333625 4.882846 4.252693 2.134318 34 H 4.167517 4.768585 5.749076 0.974407 3.205782 35 H 2.834131 2.249062 6.201936 3.358337 4.123153 36 H 2.452943 7.155179 10.634941 6.079568 6.864228 37 H 4.417863 8.635910 11.407952 6.615308 7.303345 38 H 6.771310 10.731425 12.759049 8.029160 8.816458 39 H 7.120637 9.729502 9.896712 5.847917 7.484411 40 H 4.918398 7.346389 8.080659 3.671979 5.632034 41 H 6.582737 4.511761 2.586023 2.262864 3.716890 42 H 8.833878 4.506055 2.588907 5.989595 6.017004 43 H 7.290973 2.556563 4.508561 5.760934 5.360593 44 H 4.095632 2.295636 6.137427 3.359446 2.079210 45 H 3.531160 3.836343 6.740427 2.706481 2.047883 46 H 4.207336 4.672720 5.545341 2.581724 5.135352 47 H 3.480935 4.401449 6.594064 3.918222 5.940726 48 H 4.619038 3.528787 4.881746 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478170 6.439989 0.000000 9 N 9.221693 11.335915 7.628718 0.000000 10 C 1.319548 1.359518 5.765809 10.028851 0.000000 11 C 2.201706 1.320548 5.659899 11.372586 2.088753 12 C 2.435184 3.602513 3.347867 10.005274 3.474669 13 C 3.281582 4.363146 2.970030 10.017032 4.256037 14 C 4.614915 5.856614 2.477575 10.049217 5.711661 15 C 5.708347 6.852549 3.164757 10.351307 6.721960 16 C 4.746392 6.426388 1.301641 8.885747 6.005532 17 C 6.095581 8.072919 2.308068 7.753232 7.412725 18 C 5.300145 7.400034 1.381214 6.860128 6.607790 19 C 8.295156 10.461075 6.488171 1.157901 9.184227 20 C 5.688501 7.914062 2.466488 5.385958 6.922270 21 C 6.605524 8.850470 3.731731 4.830875 7.803733 22 C 7.327052 9.581309 4.877036 3.508207 8.423891 23 C 7.238117 9.459960 5.082548 2.596100 8.242267 24 C 6.410968 8.588793 4.250774 3.508679 7.410110 25 C 5.580263 7.773321 2.869359 4.832234 6.705481 26 C 3.969621 4.256902 4.434581 11.373159 4.567137 27 C 4.312671 4.309177 5.217366 11.586836 4.640877 28 C 5.377030 4.839423 6.565845 12.915726 5.455318 29 C 6.069541 5.299614 7.224101 13.979018 6.134902 30 C 5.831253 5.253274 6.684089 13.810294 6.078598 31 C 4.848590 4.749850 5.348263 12.569628 5.342712 32 H 2.099577 2.151986 6.398133 9.764651 1.080719 33 H 3.230004 2.150677 6.133200 12.301241 3.149908 34 H 3.211043 4.971267 1.980659 8.182126 4.332999 35 H 5.108513 6.102236 3.321219 10.943792 6.143109 36 H 6.971889 8.971970 3.350852 7.706127 8.278074 37 H 6.975632 9.170285 4.068836 5.637080 8.198667 38 H 8.161118 10.398741 5.836392 3.487354 9.230250 39 H 6.662914 8.735014 4.893382 3.488284 7.541019 40 H 5.157601 7.243248 2.520718 5.648094 6.253230 41 H 4.111624 4.389525 4.986048 10.810996 4.449069 42 H 7.006144 6.006452 8.299225 14.989422 6.942932 43 H 6.628006 5.931855 7.431491 14.702413 6.852205 44 H 3.263929 3.971581 4.035153 10.905873 4.128780 45 H 2.520535 4.196359 2.732937 9.136623 3.755407 46 H 5.582469 6.869946 2.968765 9.613736 6.583302 47 H 6.623252 7.853284 3.464874 10.531748 7.699151 48 H 6.029783 6.830697 4.169726 11.309426 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534590 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216147 4.762589 4.810856 3.914174 4.677963 18 C 6.679939 4.355456 4.268884 3.669824 4.344523 19 C 10.412402 8.933008 8.937475 8.922831 9.255391 20 C 7.406595 5.333718 5.287480 4.936683 5.475799 21 C 8.395582 6.366469 6.524371 6.143407 6.765578 22 C 9.282176 7.446362 7.594301 7.342913 7.879942 23 C 9.283179 7.636341 7.628855 7.537185 7.918824 24 C 8.400490 6.804217 6.608348 6.600206 6.859823 25 C 7.416330 5.607105 5.351334 5.237279 5.549144 26 C 3.205051 2.506499 1.523989 2.531164 3.006681 27 C 3.591344 3.568494 2.536906 3.623828 3.675712 28 C 4.220112 4.698523 3.806954 4.769013 4.684297 29 C 4.521515 5.054152 4.348048 5.121370 5.137967 30 C 4.215627 4.367804 3.843125 4.414513 4.680406 31 C 3.560056 3.090528 2.553854 3.112224 3.643881 32 H 3.132314 4.460523 5.181539 6.618161 7.567671 33 H 1.081516 2.857155 3.536847 4.810822 5.839701 34 H 4.344984 2.644026 1.931055 2.511133 3.073751 35 H 4.878024 2.762760 2.165340 1.093001 2.159957 36 H 8.138853 5.719250 5.868837 4.950113 5.679091 37 H 8.631073 6.513489 6.807159 6.304112 7.042806 38 H 10.121062 8.306004 8.554364 8.274367 8.861076 39 H 8.655301 7.268841 6.957654 7.080553 7.202557 40 H 6.862996 5.126727 4.639464 4.612940 4.771922 41 H 3.903429 3.820202 2.739497 3.875164 3.819334 42 H 5.345155 6.099150 5.430978 6.173195 6.107122 43 H 4.869473 5.044344 4.688181 5.085113 5.397607 44 H 2.736873 1.091228 2.188882 2.811072 4.234807 45 H 3.312195 1.091452 2.178620 2.765186 4.188677 46 H 6.000133 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239838 2.811937 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758783 2.487210 3.722256 1.400410 26 C 3.861041 6.236407 5.759129 10.320601 6.778020 27 C 4.886954 7.253012 6.586174 10.598132 7.418828 28 C 6.137008 8.538146 7.936203 11.945572 8.800206 29 C 6.574823 8.974277 8.560965 12.969355 9.574441 30 C 5.854367 8.178983 7.946971 12.751148 9.092723 31 C 4.506406 6.813605 6.585584 11.491132 7.752204 32 H 6.800955 8.037816 7.141592 9.013326 7.249235 33 H 5.688450 7.594460 7.199039 11.309676 8.077194 34 H 2.491259 4.247043 3.231131 7.128116 3.831409 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735064 2.724641 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776131 4.027195 2.685654 4.597741 2.150616 41 H 4.925262 7.181243 6.338298 9.865976 6.985613 42 H 7.639988 10.041027 9.639103 13.994539 10.647897 43 H 6.488039 8.719376 8.630783 13.625215 9.850587 44 H 3.343500 5.070254 4.941661 9.816809 6.063079 45 H 2.571178 3.923011 3.505253 8.052812 4.428915 46 H 2.756833 4.791367 4.174459 8.554535 5.069090 47 H 2.695186 4.494777 4.396062 9.427269 5.581509 48 H 3.437663 5.711764 5.399374 10.229843 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038553 9.087106 9.049367 7.956401 6.741337 27 C 8.739951 9.658230 9.424155 8.217685 7.125131 28 C 10.121849 11.044149 10.792492 9.567725 8.495593 29 C 10.855159 11.876524 11.753643 10.587223 9.434978 30 C 10.305359 11.424063 11.462447 10.392181 9.154361 31 C 8.942302 10.082118 10.176088 9.154724 7.887649 32 H 8.048638 8.503696 8.213292 7.426145 6.909737 33 H 9.089046 10.063281 10.127692 9.232961 8.166689 34 H 5.156346 6.042673 5.873914 4.757739 3.575203 35 H 6.798051 8.069638 8.394676 7.545850 6.169768 36 H 2.924916 4.245387 5.261085 5.279707 4.283407 37 H 1.084677 2.135867 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328014 9.131638 8.763874 7.502317 6.510999 42 H 11.934487 12.946270 12.797304 11.611531 10.479489 43 H 11.012999 12.183751 12.307876 11.286781 10.016957 44 H 7.009463 8.170197 8.489751 7.732936 6.498157 45 H 5.364075 6.455505 6.741287 6.028894 4.846355 46 H 6.425905 7.411597 7.280949 6.125800 4.894367 47 H 6.780935 7.934574 8.076253 7.110958 5.798690 48 H 7.825977 8.926863 8.916394 7.805801 6.523924 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535163 5.465452 6.248033 7.018908 7.073679 33 H 3.043389 3.535414 3.903451 3.882105 3.429772 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287448 8.326985 9.605657 10.008379 9.166601 37 H 8.326555 9.166712 10.530610 11.147788 10.474280 38 H 10.060951 10.677075 12.063203 12.864154 12.365077 39 H 8.193274 8.272384 9.574373 10.688333 10.633541 40 H 5.932005 6.200011 7.550977 8.542347 8.354822 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968061 4.034076 45 H 3.457216 4.471216 5.688319 6.113557 5.417252 46 H 3.347707 3.694708 4.801067 5.517388 5.290654 47 H 4.007777 4.731274 5.657181 5.990694 5.435996 48 H 2.667942 3.178250 3.939112 4.281682 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434556 4.961662 4.921651 0.000000 35 H 2.796338 7.125308 4.721916 3.516439 0.000000 36 H 7.805346 8.858854 8.519239 5.287654 5.201736 37 H 9.092721 8.513587 9.254391 5.685308 6.805148 38 H 11.009558 9.271976 10.903661 7.066654 8.938744 39 H 9.468675 7.461697 9.518570 5.038134 8.088730 40 H 7.144352 6.516217 7.579578 2.784530 5.628416 41 H 3.371822 5.125755 4.123360 3.185476 4.516190 42 H 3.388288 7.777646 4.644110 6.937029 6.028226 43 H 2.134511 7.867190 3.944001 6.556891 4.533773 44 H 2.798987 5.164916 2.695698 3.630441 2.580866 45 H 4.098879 4.603508 3.799225 2.525206 3.094376 46 H 4.288894 7.318327 6.175750 2.625891 3.062902 47 H 4.442380 8.544993 6.759643 3.896204 2.514976 48 H 3.112245 7.776653 5.646725 3.726859 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304999 0.000000 38 H 4.709303 2.464329 0.000000 39 H 6.294105 4.960020 4.302057 0.000000 40 H 4.753326 4.298056 4.959663 2.479334 0.000000 41 H 8.258018 8.867474 10.173474 7.452277 5.538343 42 H 11.070586 12.230876 13.938228 11.673670 9.567543 43 H 9.655073 11.096178 13.091520 11.582425 9.261760 44 H 5.956411 7.008747 8.972751 8.261423 6.070508 45 H 4.828874 5.473651 7.276925 6.600805 4.537957 46 H 5.804512 6.861499 8.438865 6.353963 4.009647 47 H 5.388479 6.969272 8.867960 7.527731 5.133100 48 H 6.710677 8.105675 9.918607 8.071404 5.681063 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505843 0.000000 45 H 4.552381 7.168956 6.066299 1.778141 0.000000 46 H 3.523194 6.480485 6.127446 4.755514 4.377115 47 H 4.896287 6.911276 6.020663 4.916138 4.848291 48 H 3.518214 5.184321 4.622891 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993726202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000245 -0.000002999 -0.000001385 2 9 -0.000000876 -0.000001363 -0.000000262 3 9 0.000001224 0.000002990 0.000000841 4 8 0.000000452 0.000000773 0.000000257 5 7 -0.000002081 0.000001008 0.000000688 6 7 -0.000001999 0.000001442 0.000001462 7 7 -0.000003111 0.000002326 0.000001959 8 7 0.000000579 -0.000000931 -0.000000545 9 7 0.000001272 0.000001190 0.000000159 10 6 -0.000002600 0.000002159 0.000001564 11 6 -0.000002578 0.000001178 0.000001253 12 6 -0.000001612 -0.000000620 0.000000208 13 6 -0.000000204 0.000000300 -0.000000117 14 6 0.000000638 -0.000001190 -0.000000588 15 6 0.000002001 -0.000000819 -0.000000860 16 6 0.000000232 -0.000001542 -0.000000985 17 6 0.000000212 -0.000002700 -0.000001245 18 6 0.000000421 -0.000001692 -0.000000476 19 6 0.000001049 0.000000823 -0.000000113 20 6 0.000000687 -0.000000971 -0.000000578 21 6 0.000000229 -0.000001481 -0.000000882 22 6 0.000000641 -0.000001019 -0.000000555 23 6 0.000000863 0.000000196 -0.000000135 24 6 0.000001351 0.000000634 0.000000073 25 6 0.000001047 0.000000180 -0.000000204 26 6 0.000000002 0.000000361 0.000000173 27 6 0.000000559 0.000001582 0.000000451 28 6 0.000000361 0.000001915 0.000000955 29 6 0.000000241 0.000001236 0.000000344 30 6 -0.000000420 0.000000146 0.000000146 31 6 -0.000000558 -0.000000306 0.000000330 32 1 -0.000002895 0.000003022 0.000002097 33 1 -0.000002585 0.000000828 0.000001169 34 1 0.000000524 0.000000566 0.000000076 35 1 0.000000119 -0.000001741 -0.000000804 36 1 0.000000051 -0.000003381 -0.000001428 37 1 -0.000000314 -0.000002290 -0.000000907 38 1 0.000000045 -0.000001321 -0.000000615 39 1 0.000001797 0.000001537 0.000000134 40 1 0.000001514 0.000000530 -0.000000253 41 1 0.000000886 0.000002139 0.000000579 42 1 0.000000141 0.000001598 0.000000623 43 1 -0.000000824 -0.000000426 0.000000031 44 1 -0.000001875 -0.000000851 0.000000083 45 1 -0.000001477 -0.000000559 0.000000234 46 1 0.000002296 -0.000000181 -0.000000771 47 1 0.000002312 -0.000001675 -0.000001376 48 1 0.000002018 -0.000000599 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000107 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= -3.64D-12 DEPred=-1.43D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.51655595D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26331 0.73669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.613290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.946490 6.664015 2 9 0 -2.012780 10.802638 2.890070 3 9 0 2.348981 9.531851 -0.058558 4 8 0 1.107080 8.410635 4.440555 5 7 0 1.134662 11.169475 5.058020 6 7 0 2.181912 10.899858 5.862981 7 7 0 2.704184 12.552627 4.414231 8 7 0 -0.482829 7.355920 6.490467 9 7 0 3.712406 4.226366 12.040532 10 6 0 3.095878 11.753427 5.441920 11 6 0 1.464740 12.150884 4.199219 12 6 0 -0.086659 10.392499 5.137519 13 6 0 -0.045096 9.172601 4.181972 14 6 0 -1.330098 8.307378 4.365558 15 6 0 -1.303038 7.078779 3.446440 16 6 0 -1.462954 7.860287 5.798196 17 6 0 -2.194786 7.255426 8.035226 18 6 0 -0.875935 7.013133 7.769418 19 6 0 2.938019 4.699523 11.321379 20 6 0 0.107560 6.424894 8.696866 21 6 0 -0.142903 6.372995 10.074335 22 6 0 0.779655 5.805097 10.938674 23 6 0 1.975812 5.286792 10.428243 24 6 0 2.242435 5.340849 9.055915 25 6 0 1.310267 5.907832 8.199583 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174488 9.354235 1.964876 28 6 0 1.264602 9.844103 0.671036 29 6 0 0.284935 10.642508 0.103250 30 6 0 -0.831515 10.958383 0.871060 31 6 0 -0.921438 10.467671 2.162817 32 1 0 4.075752 11.805718 5.894761 33 1 0 0.778478 12.534909 3.456759 34 1 0 0.975850 7.977029 5.303244 35 1 0 -2.195567 8.927422 4.118250 36 1 0 -2.751342 7.050665 8.937686 37 1 0 -1.056965 6.793847 10.479180 38 1 0 0.584535 5.768038 12.004342 39 1 0 3.171491 4.937993 8.668720 40 1 0 1.505929 5.947252 7.134314 41 1 0 1.965216 8.737794 2.372432 42 1 0 0.398072 11.004593 -0.911448 43 1 0 -1.631132 11.579062 0.484342 44 1 0 -0.934596 11.038096 4.903029 45 1 0 -0.171752 10.052249 6.171083 46 1 0 -0.414840 6.478782 3.655062 47 1 0 -2.190665 6.464215 3.610626 48 1 0 -1.282587 7.385426 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827360 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661094 4.226016 4.800152 0.000000 5 N 5.455157 3.839398 5.507791 2.827229 0.000000 6 N 5.986274 5.142285 6.079801 3.061828 1.348105 7 N 7.641757 5.256927 5.408984 4.439317 2.188829 8 N 2.555538 5.213778 7.459461 2.800424 4.383080 9 N 9.343929 12.639465 13.281381 9.058448 10.178752 10 C 7.259327 5.789156 5.979006 4.016504 2.082005 11 C 6.584692 3.952820 5.076404 3.765054 1.345234 12 C 4.072742 2.988174 5.802781 2.416311 1.449703 13 C 4.022287 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723118 3.831502 5.624928 2.927589 5.027262 16 C 1.734242 4.173361 7.185162 2.958234 4.271557 17 C 1.717015 6.252078 9.557054 5.015824 5.938751 18 C 2.539577 6.281784 8.832963 4.119065 5.354378 19 C 8.188857 11.525858 12.377452 8.029348 9.183792 20 C 3.984578 7.574917 9.556913 4.801915 6.066893 21 C 4.696790 8.644758 10.902448 6.119960 7.057040 22 C 6.071795 9.876899 11.717107 7.008679 7.967727 23 C 6.755482 10.156647 11.319575 6.809222 8.009544 24 C 6.293523 9.271226 10.032420 5.658106 7.154244 25 C 4.977550 7.949385 9.077959 4.520576 6.130673 26 C 5.240616 2.369373 3.620390 2.355542 2.962334 27 C 6.417438 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584662 29 C 7.801414 3.615453 2.349474 4.946654 5.054649 30 C 6.868304 2.344365 3.607594 4.794837 4.630448 31 C 5.548480 1.353561 4.062746 3.678909 3.619707 32 H 8.064194 6.863277 6.602592 4.738599 3.123292 33 H 6.733476 3.333620 4.882857 4.252701 2.134318 34 H 4.167515 4.768584 5.749077 0.974407 3.205787 35 H 2.834130 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155168 10.634942 6.079566 6.864214 37 H 4.417865 8.635889 11.407938 6.615292 7.303309 38 H 6.771311 10.731412 12.759040 8.029149 8.816436 39 H 7.120635 9.729518 9.896738 5.847941 7.484463 40 H 4.918394 7.346407 8.080686 3.672012 5.632091 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833872 4.506055 2.588907 5.989595 6.017001 43 H 7.290963 2.556563 4.508561 5.760934 5.360589 44 H 4.095613 2.295632 6.137426 3.359446 2.079209 45 H 3.531144 3.836342 6.740426 2.706481 2.047883 46 H 4.207343 4.672725 5.545350 2.581723 5.135353 47 H 3.480951 4.401450 6.594065 3.918221 5.940726 48 H 4.619047 3.528795 4.881744 3.306432 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478179 6.439998 0.000000 9 N 9.221716 11.335943 7.628717 0.000000 10 C 1.319548 1.359518 5.765819 10.028880 0.000000 11 C 2.201706 1.320549 5.659906 11.372607 2.088753 12 C 2.435184 3.602513 3.347870 10.005283 3.474669 13 C 3.281581 4.363148 2.970032 10.017037 4.256036 14 C 4.614915 5.856615 2.477575 10.049216 5.711661 15 C 5.708344 6.852551 3.164751 10.351298 6.721959 16 C 4.746392 6.426388 1.301641 8.885746 6.005533 17 C 6.095574 8.072908 2.308068 7.753232 7.412717 18 C 5.300147 7.400035 1.381214 6.860128 6.607793 19 C 8.295177 10.461100 6.488171 1.157900 9.184254 20 C 5.688509 7.914071 2.466488 5.385958 6.922281 21 C 6.605510 8.850454 3.731729 4.830875 7.803718 22 C 7.327044 9.581300 4.877034 3.508206 8.423883 23 C 7.238135 9.459980 5.082547 2.596100 8.242289 24 C 6.411011 8.588840 4.250776 3.508679 7.410160 25 C 5.580305 7.773365 2.869361 4.832234 6.705527 26 C 3.969617 4.256902 4.434583 11.373164 4.567134 27 C 4.312665 4.309179 5.217369 11.586842 4.640873 28 C 5.377022 4.839423 6.565847 12.915733 5.455312 29 C 6.069534 5.299611 7.224103 13.979025 6.134895 30 C 5.831247 5.253270 6.684090 13.810299 6.078591 31 C 4.848585 4.749846 5.348264 12.569632 5.342706 32 H 2.099577 2.151986 6.398143 9.764686 1.080719 33 H 3.230004 2.150677 6.133205 12.301259 3.149908 34 H 3.211046 4.971276 1.980662 8.182130 4.333005 35 H 5.108514 6.102236 3.321220 10.943794 6.143110 36 H 6.971878 8.971955 3.350852 7.706125 8.278063 37 H 6.975596 9.170245 4.068831 5.637080 8.198629 38 H 8.161096 10.398718 5.836390 3.487354 9.230227 39 H 6.662977 8.735085 4.893384 3.488283 7.541094 40 H 5.157668 7.243317 2.520722 5.648095 6.253303 41 H 4.111618 4.389530 4.986052 10.811004 4.449067 42 H 7.006136 6.006449 8.299226 14.989429 6.942925 43 H 6.628000 5.931849 7.431492 14.702417 6.852198 44 H 3.263930 3.971579 4.035155 10.905881 4.128779 45 H 2.520537 4.196359 2.732941 9.136631 3.755408 46 H 5.582467 6.869952 2.968756 9.613721 6.583303 47 H 6.623251 7.853285 3.464869 10.531739 7.699151 48 H 6.029777 6.830696 4.169720 11.309414 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434828 2.956820 2.518863 1.506650 2.483361 17 C 7.216135 4.762577 4.810852 3.914174 4.677967 18 C 6.679938 4.355453 4.268884 3.669823 4.344522 19 C 10.412421 8.933016 8.937479 8.922830 9.255382 20 C 7.406601 5.333719 5.287482 4.936683 5.475794 21 C 8.395565 6.366454 6.524362 6.143404 6.765577 22 C 9.282166 7.446352 7.594295 7.342910 7.879939 23 C 9.283195 7.636347 7.628859 7.537184 7.918816 24 C 8.400529 6.804239 6.608361 6.600207 6.859810 25 C 7.416366 5.607128 5.351349 5.237281 5.549131 26 C 3.205053 2.506499 1.523988 2.531164 3.006682 27 C 3.591348 3.568493 2.536906 3.623828 3.675713 28 C 4.220115 4.698522 3.806954 4.769013 4.684299 29 C 4.521515 5.054151 4.348048 5.121370 5.137971 30 C 4.215624 4.367803 3.843125 4.414513 4.680410 31 C 3.560054 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181538 6.618162 7.567669 33 H 1.081516 2.857155 3.536851 4.810823 5.839706 34 H 4.344992 2.644028 1.931056 2.511132 3.073745 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138836 5.719236 5.868832 4.950113 5.679098 37 H 8.631034 6.513458 6.807142 6.304106 7.042810 38 H 10.121039 8.305985 8.554353 8.274363 8.861075 39 H 8.655359 7.268876 6.957675 7.080555 7.202540 40 H 6.863055 5.126767 4.639491 4.612944 4.771903 41 H 3.903436 3.820202 2.739498 3.875165 3.819334 42 H 5.345155 6.099149 5.430978 6.173195 6.107125 43 H 4.869468 5.044342 4.688180 5.085113 5.397612 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487210 3.722256 1.400410 26 C 3.861040 6.236404 5.759129 10.320605 6.778021 27 C 4.886955 7.253011 6.586175 10.598138 7.418831 28 C 6.137008 8.538145 7.936203 11.945578 8.800209 29 C 6.574822 8.974274 8.560965 12.969361 9.574443 30 C 5.854365 8.178978 7.946969 12.751152 9.092723 31 C 4.506403 6.813598 6.585581 11.491135 7.752204 32 H 6.800957 8.037810 7.141597 9.013358 7.249248 33 H 5.688448 7.594445 7.199036 11.309692 8.077198 34 H 2.491259 4.247043 3.231133 7.128120 3.831412 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735069 2.724640 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027190 2.685653 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865983 6.985617 42 H 7.639988 10.041024 9.639102 13.994546 10.647898 43 H 6.488037 8.719369 8.630781 13.625218 9.850586 44 H 3.343495 5.070240 4.941655 9.816816 6.063078 45 H 2.571176 3.922998 3.505250 8.052819 4.428916 46 H 2.756831 4.791370 4.174454 8.554521 5.069081 47 H 2.695188 4.494788 4.396064 9.427260 5.581506 48 H 3.437663 5.711768 5.399372 10.229833 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038545 9.087101 9.049371 7.956414 6.741351 27 C 8.739945 9.658226 9.424160 8.217701 7.125146 28 C 10.121842 11.044145 10.792497 9.567740 8.495608 29 C 10.855151 11.876519 11.753648 10.587237 9.434992 30 C 10.305350 11.424056 11.462450 10.392194 9.154373 31 C 8.942293 10.082111 10.176091 9.154736 7.887661 32 H 8.048625 8.503691 8.213318 7.426201 6.909788 33 H 9.089028 10.063271 10.127705 9.232996 8.166721 34 H 5.156340 6.042669 5.873918 4.757753 3.575219 35 H 6.798049 8.069637 8.394677 7.545853 6.169771 36 H 2.924921 4.245390 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131635 8.763881 7.502334 6.511016 42 H 11.934479 12.946264 12.797309 11.611546 10.479503 43 H 11.012989 12.183744 12.307879 11.286792 10.016968 44 H 7.009447 8.170186 8.489756 7.732956 6.498176 45 H 5.364058 6.455493 6.741292 6.028917 4.846379 46 H 6.425900 7.411590 7.280936 6.125782 4.894349 47 H 6.780942 7.934577 8.076246 7.110941 5.798673 48 H 7.825975 8.926858 8.916384 7.805787 6.523912 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535158 5.465446 6.248025 7.018899 7.073671 33 H 3.043395 3.535424 3.903460 3.882110 3.429773 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065672 36 H 7.287443 8.326983 9.605655 10.008375 9.166594 37 H 8.326538 9.166697 10.530595 11.147771 10.474261 38 H 10.060940 10.677065 12.063193 12.864143 12.365065 39 H 8.193295 8.272408 9.574398 10.688356 10.633562 40 H 5.932030 6.200038 7.551003 8.542371 8.354844 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347713 3.694715 4.801075 5.517397 5.290663 47 H 4.007777 4.731275 5.657181 5.990694 5.435996 48 H 2.667942 3.178247 3.939111 4.281684 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961667 4.921659 0.000000 35 H 2.796335 7.125309 4.721915 3.516439 0.000000 36 H 7.805339 8.858845 8.519220 5.287653 5.201736 37 H 9.092702 8.513549 9.254352 5.685294 6.805144 38 H 11.009546 9.271954 10.903638 7.066645 8.938742 39 H 9.468694 7.461781 9.518623 5.038155 8.088734 40 H 7.144373 6.516295 7.579631 2.784563 5.628421 41 H 3.371822 5.125751 4.123371 3.185477 4.516189 42 H 3.388289 7.777636 4.644115 6.937029 6.028223 43 H 2.134511 7.867182 3.943999 6.556891 4.533770 44 H 2.798986 5.164916 2.695694 3.630442 2.580867 45 H 4.098878 4.603510 3.799223 2.525208 3.094380 46 H 4.288901 7.318327 6.175759 2.625884 3.062902 47 H 4.442381 8.544993 6.759645 3.896200 2.514974 48 H 3.112250 7.776647 5.646730 3.726850 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305011 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867461 10.173466 7.452303 5.538373 42 H 11.070582 12.230860 13.938217 11.673693 9.567567 43 H 9.655064 11.096159 13.091508 11.582445 9.261779 44 H 5.956394 7.008715 8.972731 8.261454 6.070542 45 H 4.828859 5.473617 7.276904 6.600839 4.537998 46 H 5.804516 6.861499 8.438861 6.353940 4.009621 47 H 5.388492 6.969287 8.867968 7.527707 5.133072 48 H 6.710684 8.105676 9.918604 8.071387 5.681046 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523200 6.480495 6.127454 4.755514 4.377113 47 H 4.896287 6.911277 6.020664 4.916137 4.848292 48 H 3.518209 5.184324 4.622898 4.442626 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993402769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000006 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3516. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000014 -0.000003033 -0.000001253 2 9 -0.000001014 -0.000001315 -0.000000255 3 9 0.000001081 0.000002997 0.000000965 4 8 0.000000457 0.000000907 0.000000222 5 7 -0.000002013 0.000000666 0.000000941 6 7 -0.000002207 0.000001534 0.000001223 7 7 -0.000002877 0.000002216 0.000001786 8 7 0.000000584 -0.000000863 -0.000000613 9 7 0.000001281 0.000001221 0.000000142 10 6 -0.000002667 0.000002275 0.000001714 11 6 -0.000002628 0.000001261 0.000001321 12 6 -0.000001413 -0.000000199 0.000000295 13 6 -0.000000108 -0.000000081 0.000000026 14 6 0.000000513 -0.000001118 -0.000000660 15 6 0.000001901 -0.000000875 -0.000000922 16 6 0.000000607 -0.000001649 -0.000000728 17 6 0.000000123 -0.000002718 -0.000001190 18 6 0.000000431 -0.000001537 -0.000000877 19 6 0.000001049 0.000000782 -0.000000070 20 6 0.000000624 -0.000000974 -0.000000603 21 6 0.000000155 -0.000001542 -0.000000597 22 6 0.000000387 -0.000000983 -0.000000508 23 6 0.000001006 0.000000148 -0.000000203 24 6 0.000001408 0.000000717 -0.000000013 25 6 0.000001267 0.000000161 -0.000000316 26 6 -0.000000036 0.000000431 0.000000225 27 6 0.000000538 0.000001538 0.000000507 28 6 0.000000585 0.000001953 0.000000572 29 6 0.000000082 0.000001243 0.000000542 30 6 -0.000000415 0.000000130 0.000000192 31 6 -0.000000433 -0.000000236 -0.000000048 32 1 -0.000002874 0.000003002 0.000002100 33 1 -0.000002655 0.000000859 0.000001103 34 1 0.000000510 0.000000559 0.000000101 35 1 0.000000137 -0.000001770 -0.000000773 36 1 -0.000000005 -0.000003392 -0.000001435 37 1 -0.000000328 -0.000002385 -0.000000912 38 1 -0.000000013 -0.000001379 -0.000000596 39 1 0.000001846 0.000001607 0.000000120 40 1 0.000001556 0.000000583 -0.000000211 41 1 0.000000916 0.000002082 0.000000626 42 1 0.000000163 0.000001588 0.000000625 43 1 -0.000000787 -0.000000440 0.000000053 44 1 -0.000001889 -0.000000918 0.000000170 45 1 -0.000001520 -0.000000614 0.000000175 46 1 0.000002330 -0.000000188 -0.000000750 47 1 0.000002355 -0.000001658 -0.000001377 48 1 0.000002006 -0.000000595 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000032 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.14D-11 DEPred=-4.61D-11 R= 4.63D-01 Trust test= 4.63D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.49848559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 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0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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=-1.132643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.946476 6.664013 2 9 0 -2.012779 10.802647 2.890069 3 9 0 2.348973 9.531835 -0.058561 4 8 0 1.107073 8.410632 4.440553 5 7 0 1.134672 11.169467 5.058022 6 7 0 2.181914 10.899846 5.862992 7 7 0 2.704211 12.552599 4.414234 8 7 0 -0.482832 7.355929 6.490469 9 7 0 3.712419 4.226391 12.040532 10 6 0 3.095891 11.753403 5.441931 11 6 0 1.464764 12.150868 4.199217 12 6 0 -0.086656 10.392501 5.137518 13 6 0 -0.045100 9.172603 4.181972 14 6 0 -1.330106 8.307386 4.365560 15 6 0 -1.303058 7.078789 3.446439 16 6 0 -1.462959 7.860290 5.798198 17 6 0 -2.194793 7.255412 8.035223 18 6 0 -0.875938 7.013132 7.769418 19 6 0 2.938029 4.699543 11.321378 20 6 0 0.107560 6.424898 8.696865 21 6 0 -0.142921 6.372960 10.074329 22 6 0 0.779641 5.805069 10.938669 23 6 0 1.975819 5.286807 10.428242 24 6 0 2.242459 5.340902 9.055919 25 6 0 1.310288 5.907879 8.199588 26 6 0 0.060301 9.664762 2.743497 27 6 0 1.174481 9.354228 1.964874 28 6 0 1.264596 9.844094 0.671033 29 6 0 0.284933 10.642503 0.103248 30 6 0 -0.831515 10.958384 0.871058 31 6 0 -0.921439 10.467674 2.162816 32 1 0 4.075763 11.805687 5.894778 33 1 0 0.778510 12.534894 3.456750 34 1 0 0.975843 7.977029 5.303244 35 1 0 -2.195573 8.927435 4.118259 36 1 0 -2.751350 7.050644 8.937680 37 1 0 -1.056999 6.793777 10.479172 38 1 0 0.584507 5.767980 12.004332 39 1 0 3.171531 4.938080 8.668728 40 1 0 1.505964 5.947328 7.134322 41 1 0 1.965207 8.737783 2.372431 42 1 0 0.398070 11.004586 -0.911451 43 1 0 -1.631130 11.579066 0.484340 44 1 0 -0.934587 11.038105 4.903027 45 1 0 -0.171754 10.052252 6.171082 46 1 0 -0.414859 6.478789 3.655053 47 1 0 -2.190684 6.464227 3.610631 48 1 0 -1.282614 7.385439 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827375 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661097 4.226017 4.800151 0.000000 5 N 5.455174 3.839405 5.507794 2.827225 0.000000 6 N 5.986283 5.142293 6.079816 3.061830 1.348105 7 N 7.641774 5.256939 5.408984 4.439306 2.188829 8 N 2.555538 5.213778 7.459456 2.800420 4.383070 9 N 9.343930 12.639462 13.281369 9.058441 10.178728 10 C 7.259339 5.789167 5.979019 4.016500 2.082005 11 C 6.584713 3.952832 5.076400 3.765044 1.345234 12 C 4.072760 2.988176 5.802782 2.416311 1.449702 13 C 4.022294 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723107 3.831497 5.624926 2.927592 5.027263 16 C 1.734242 4.173366 7.185160 2.958233 4.271557 17 C 1.717015 6.252089 9.557053 5.015825 5.938761 18 C 2.539577 6.281790 8.832960 4.119063 5.354376 19 C 8.188857 11.525856 12.377441 8.029342 9.183770 20 C 3.984578 7.574919 9.556907 4.801911 6.066883 21 C 4.696789 8.644773 10.902454 6.119969 7.057057 22 C 6.071795 9.876910 11.717110 7.008685 7.967736 23 C 6.755483 10.156647 11.319565 6.809216 8.009524 24 C 6.293525 9.271215 10.032398 5.658086 7.154197 25 C 4.977553 7.949373 9.077938 4.520554 6.130627 26 C 5.240623 2.369373 3.620390 2.355542 2.962337 27 C 6.417442 3.621123 2.346331 2.650265 3.586676 28 C 7.575651 4.072363 1.343759 4.035952 4.584667 29 C 7.801420 3.615453 2.349474 4.946654 5.054655 30 C 6.868313 2.344364 3.607595 4.794837 4.630455 31 C 5.548490 1.353561 4.062746 3.678909 3.619714 32 H 8.064201 6.863287 6.602610 4.738596 3.123292 33 H 6.733501 3.333632 4.882840 4.252688 2.134318 34 H 4.167516 4.768585 5.749076 0.974407 3.205779 35 H 2.834131 2.249063 6.201937 3.358338 4.123154 36 H 2.452943 7.155181 10.634941 6.079568 6.864227 37 H 4.417863 8.635916 11.407955 6.615311 7.303352 38 H 6.771309 10.731429 12.759050 8.029162 8.816460 39 H 7.120638 9.729498 9.896704 5.847911 7.484395 40 H 4.918399 7.346384 8.080651 3.671970 5.632017 41 H 6.582737 4.511761 2.586023 2.262864 3.716891 42 H 8.833879 4.506055 2.588907 5.989594 6.017008 43 H 7.290975 2.556563 4.508561 5.760934 5.360597 44 H 4.095639 2.295635 6.137424 3.359446 2.079210 45 H 3.531160 3.836341 6.740427 2.706483 2.047882 46 H 4.207335 4.672718 5.545339 2.581725 5.135351 47 H 3.480933 4.401449 6.594064 3.918222 5.940726 48 H 4.619036 3.528785 4.881747 3.306441 5.218854 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478164 6.439983 0.000000 9 N 9.221683 11.335901 7.628718 0.000000 10 C 1.319548 1.359518 5.765802 10.028835 0.000000 11 C 2.201706 1.320549 5.659895 11.372576 2.088753 12 C 2.435184 3.602513 3.347866 10.005273 3.474669 13 C 3.281584 4.363146 2.970029 10.017031 4.256037 14 C 4.614915 5.856614 2.477576 10.049217 5.711660 15 C 5.708347 6.852549 3.164758 10.351310 6.721960 16 C 4.746388 6.426386 1.301641 8.885747 6.005528 17 C 6.095576 8.072917 2.308068 7.753232 7.412720 18 C 5.300138 7.400029 1.381214 6.860128 6.607782 19 C 8.295145 10.461061 6.488171 1.157901 9.184212 20 C 5.688492 7.914054 2.466488 5.385958 6.922260 21 C 6.605521 8.850468 3.731732 4.830875 7.803728 22 C 7.327047 9.581304 4.877037 3.508206 8.423884 23 C 7.238107 9.459947 5.082548 2.596100 8.242253 24 C 6.410952 8.588774 4.250774 3.508679 7.410089 25 C 5.580246 7.773303 2.869358 4.832234 6.705461 26 C 3.969626 4.256904 4.434581 11.373157 4.567141 27 C 4.312677 4.309178 5.217365 11.586833 4.640881 28 C 5.377037 4.839426 6.565844 12.915723 5.455325 29 C 6.069548 5.299620 7.224100 13.979016 6.134910 30 C 5.831259 5.253282 6.684088 13.810293 6.078606 31 C 4.848595 4.749856 5.348263 12.569626 5.342718 32 H 2.099577 2.151986 6.398124 9.764631 1.080719 33 H 3.230004 2.150677 6.133198 12.301233 3.149908 34 H 3.211041 4.971262 1.980657 8.182125 4.332994 35 H 5.108512 6.102238 3.321219 10.943792 6.143109 36 H 6.971883 8.971969 3.350852 7.706127 8.278069 37 H 6.975634 9.170290 4.068837 5.637080 8.198669 38 H 8.161116 10.398741 5.836393 3.487354 9.230247 39 H 6.662893 8.734988 4.893381 3.488283 7.540992 40 H 5.157579 7.243223 2.520717 5.648094 6.253204 41 H 4.111629 4.389523 4.986046 10.810993 4.449072 42 H 7.006151 6.006459 8.299224 14.989419 6.942941 43 H 6.628012 5.931864 7.431491 14.702412 6.852213 44 H 3.263928 3.971582 4.035155 10.905874 4.128780 45 H 2.520534 4.196359 2.732935 9.136624 3.755407 46 H 5.582470 6.869943 2.968767 9.613739 6.583301 47 H 6.623252 7.853283 3.464875 10.531750 7.699151 48 H 6.029786 6.830698 4.169727 11.309428 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550145 0.000000 14 C 4.755137 2.547508 1.559982 0.000000 15 C 5.826963 3.914086 2.550984 1.534590 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216148 4.762590 4.810856 3.914174 4.677962 18 C 6.679937 4.355457 4.268884 3.669824 4.344524 19 C 10.412393 8.933007 8.937474 8.922831 9.255393 20 C 7.406590 5.333718 5.287480 4.936684 5.475800 21 C 8.395583 6.366473 6.524373 6.143408 6.765578 22 C 9.282175 7.446365 7.594303 7.342913 7.879943 23 C 9.283171 7.636340 7.628854 7.537185 7.918827 24 C 8.400476 6.804212 6.608344 6.600206 6.859826 25 C 7.416316 5.607100 5.351330 5.237278 5.549147 26 C 3.205053 2.506499 1.523989 2.531164 3.006680 27 C 3.591343 3.568494 2.536906 3.623828 3.675711 28 C 4.220113 4.698523 3.806954 4.769013 4.684297 29 C 4.521518 5.054152 4.348048 5.121370 5.137966 30 C 4.215632 4.367804 3.843125 4.414513 4.680405 31 C 3.560061 3.090528 2.553854 3.112224 3.643880 32 H 3.132314 4.460523 5.181540 6.618160 7.567671 33 H 1.081516 2.857155 3.536846 4.810823 5.839701 34 H 4.344980 2.644027 1.931055 2.511133 3.073752 35 H 4.878027 2.762760 2.165340 1.093001 2.159957 36 H 8.138853 5.719251 5.868837 4.950112 5.679091 37 H 8.631080 6.513498 6.807164 6.304113 7.042806 38 H 10.121064 8.306010 8.554366 8.274368 8.861076 39 H 8.655281 7.268833 6.957649 7.080552 7.202561 40 H 6.862976 5.126717 4.639457 4.612939 4.771927 41 H 3.903426 3.820202 2.739497 3.875164 3.819334 42 H 5.345159 6.099150 5.430978 6.173195 6.107121 43 H 4.869479 5.044343 4.688181 5.085113 5.397606 44 H 2.736874 1.091228 2.188883 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000131 4.197924 2.769656 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239838 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501950 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765081 2.455089 2.421107 25 C 4.155657 3.758784 2.487210 3.722256 1.400410 26 C 3.861041 6.236408 5.759129 10.320599 6.778019 27 C 4.886954 7.253011 6.586173 10.598130 7.418827 28 C 6.137007 8.538146 7.936202 11.945569 8.800205 29 C 6.574823 8.974277 8.560965 12.969353 9.574440 30 C 5.854367 8.178984 7.946971 12.751146 9.092722 31 C 4.506406 6.813605 6.585584 11.491131 7.752204 32 H 6.800951 8.037809 7.141582 9.013307 7.249222 33 H 5.688452 7.594463 7.199038 11.309669 8.077191 34 H 2.491258 4.247042 3.231130 7.128115 3.831408 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601418 2.936480 37 H 4.818067 2.735062 2.724641 4.588614 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776130 4.027196 2.685655 4.597741 2.150616 41 H 4.925262 7.181242 6.338296 9.865973 6.985611 42 H 7.639988 10.041027 9.639102 13.994537 10.647896 43 H 6.488040 8.719377 8.630784 13.625214 9.850587 44 H 3.343504 5.070260 4.941664 9.816810 6.063081 45 H 2.571177 3.923011 3.505253 8.052813 4.428915 46 H 2.756834 4.791368 4.174460 8.554538 5.069092 47 H 2.695186 4.494776 4.396062 9.427271 5.581510 48 H 3.437663 5.711763 5.399374 10.229846 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038555 9.087108 9.049366 7.956397 6.741333 27 C 8.739952 9.658231 9.424153 8.217681 7.125126 28 C 10.121850 11.044150 10.792490 9.567720 8.495588 29 C 10.855161 11.876525 11.753641 10.587219 9.434974 30 C 10.305361 11.424065 11.462446 10.392178 9.154358 31 C 8.942305 10.082120 10.176088 9.154721 7.887645 32 H 8.048631 8.503686 8.213274 7.426120 6.909714 33 H 9.089049 10.063282 10.127685 9.232949 8.166678 34 H 5.156348 6.042674 5.873913 4.757735 3.575198 35 H 6.798051 8.069638 8.394676 7.545849 6.169767 36 H 2.924915 4.245387 5.261086 5.279709 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328015 9.131638 8.763872 7.502312 6.510994 42 H 11.934488 12.946271 12.797302 11.611527 10.479485 43 H 11.013002 12.183754 12.307876 11.286778 10.016953 44 H 7.009471 8.170203 8.489753 7.732933 6.498154 45 H 5.364080 6.455509 6.741287 6.028891 4.846351 46 H 6.425906 7.411598 7.280952 6.125805 4.894371 47 H 6.780934 7.934574 8.076255 7.110962 5.798694 48 H 7.825977 8.926864 8.916396 7.805804 6.523927 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535167 5.465458 6.248041 7.018918 7.073688 33 H 3.043388 3.535409 3.903447 3.882105 3.429776 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742734 4.022000 4.969547 5.021422 4.065676 36 H 7.287448 8.326984 9.605657 10.008379 9.166601 37 H 8.326559 9.166716 10.530614 11.147792 10.474285 38 H 10.060953 10.677077 12.063205 12.864157 12.365080 39 H 8.193268 8.272377 9.574366 10.688327 10.633536 40 H 5.931998 6.200003 7.550969 8.542340 8.354816 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034074 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347705 3.694706 4.801064 5.517385 5.290652 47 H 4.007777 4.731275 5.657181 5.990693 5.435996 48 H 2.667942 3.178251 3.939113 4.281681 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378859 0.000000 33 H 2.972792 4.165045 0.000000 34 H 4.434556 4.961657 4.921647 0.000000 35 H 2.796339 7.125308 4.721920 3.516439 0.000000 36 H 7.805347 8.858846 8.519243 5.287653 5.201736 37 H 9.092726 8.513586 9.254400 5.685311 6.805150 38 H 11.009561 9.271970 10.903666 7.066656 8.938745 39 H 9.468669 7.461666 9.518552 5.038128 8.088728 40 H 7.144346 6.516188 7.579560 2.784521 5.628414 41 H 3.371822 5.125760 4.123353 3.185476 4.516190 42 H 3.388288 7.777657 4.644110 6.937029 6.028227 43 H 2.134511 7.867199 3.944007 6.556891 4.533774 44 H 2.798986 5.164916 2.695700 3.630441 2.580867 45 H 4.098878 4.603508 3.799225 2.525208 3.094372 46 H 4.288892 7.318326 6.175747 2.625892 3.062902 47 H 4.442380 8.544992 6.759644 3.896204 2.514976 48 H 3.112243 7.776656 5.646725 3.726861 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304995 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294107 4.960019 4.302056 0.000000 40 H 4.753328 4.298056 4.959663 2.479334 0.000000 41 H 8.258017 8.867477 10.173475 7.452269 5.538334 42 H 11.070587 12.230881 13.938231 11.673663 9.567536 43 H 9.655074 11.096183 13.091524 11.582420 9.261754 44 H 5.956416 7.008758 8.972759 8.261417 6.070500 45 H 4.828874 5.473660 7.276931 6.600799 4.537947 46 H 5.804512 6.861499 8.438866 6.353968 4.009654 47 H 5.388477 6.969269 8.867958 7.527737 5.133107 48 H 6.710676 8.105675 9.918608 8.071408 5.681068 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965338 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523193 6.480482 6.127443 4.755515 4.377115 47 H 4.896287 6.911276 6.020663 4.916140 4.848290 48 H 3.518216 5.184320 4.622888 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994764732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 -0.000002968 -0.000001386 2 9 -0.000000901 -0.000001382 -0.000000264 3 9 0.000001213 0.000002999 0.000000843 4 8 0.000000478 0.000000770 0.000000255 5 7 -0.000002078 0.000001128 0.000000835 6 7 -0.000001913 0.000001191 0.000001236 7 7 -0.000003159 0.000002370 0.000002010 8 7 0.000000540 -0.000001029 -0.000000428 9 7 0.000001176 0.000001241 0.000000083 10 6 -0.000002709 0.000002269 0.000001665 11 6 -0.000002528 0.000001048 0.000001129 12 6 -0.000001603 -0.000000599 0.000000280 13 6 -0.000000178 0.000000311 -0.000000093 14 6 0.000000663 -0.000001181 -0.000000600 15 6 0.000001982 -0.000000792 -0.000000855 16 6 0.000000221 -0.000001513 -0.000000954 17 6 0.000000228 -0.000002745 -0.000001221 18 6 0.000000491 -0.000001642 -0.000000541 19 6 0.000001561 0.000000531 0.000000335 20 6 0.000000673 -0.000000984 -0.000000512 21 6 0.000000206 -0.000001409 -0.000001008 22 6 0.000000301 -0.000000858 -0.000000468 23 6 0.000000701 0.000000279 -0.000000288 24 6 0.000001362 0.000000656 -0.000000311 25 6 0.000000947 0.000000191 -0.000000230 26 6 -0.000000004 0.000000398 0.000000152 27 6 0.000000599 0.000001554 0.000000418 28 6 0.000000362 0.000001916 0.000000949 29 6 0.000000234 0.000001247 0.000000332 30 6 -0.000000402 0.000000135 0.000000165 31 6 -0.000000556 -0.000000258 0.000000276 32 1 -0.000002890 0.000003022 0.000002090 33 1 -0.000002587 0.000000841 0.000001158 34 1 0.000000501 0.000000578 0.000000082 35 1 0.000000111 -0.000001736 -0.000000822 36 1 0.000000067 -0.000003395 -0.000001437 37 1 -0.000000264 -0.000002291 -0.000000898 38 1 0.000000081 -0.000001331 -0.000000528 39 1 0.000001861 0.000001490 0.000000152 40 1 0.000001520 0.000000514 -0.000000215 41 1 0.000000875 0.000002143 0.000000586 42 1 0.000000144 0.000001594 0.000000629 43 1 -0.000000826 -0.000000427 0.000000037 44 1 -0.000001902 -0.000000868 0.000000081 45 1 -0.000001475 -0.000000538 0.000000257 46 1 0.000002312 -0.000000186 -0.000000769 47 1 0.000002317 -0.000001667 -0.000001379 48 1 0.000002026 -0.000000613 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000129 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= 1.14D-11 DEPred=-1.13D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.11297704D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20129 0.79871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 -0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 0.00000 2.13679 A41 2.15832 0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 -0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 -0.00000 0.00000 2.10285 A56 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09143 0.00000 -0.00000 0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 0.00000 2.10152 A60 2.08672 -0.00000 -0.00000 0.00000 -0.00000 2.08672 A61 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 -0.00000 0.00000 2.10290 A63 2.10470 0.00000 -0.00000 0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 -0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 0.00000 2.10040 A72 2.06809 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.520982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.946487 6.664014 2 9 0 -2.012780 10.802640 2.890070 3 9 0 2.348979 9.531848 -0.058559 4 8 0 1.107079 8.410634 4.440554 5 7 0 1.134665 11.169473 5.058021 6 7 0 2.181912 10.899854 5.862984 7 7 0 2.704190 12.552621 4.414234 8 7 0 -0.482830 7.355921 6.490467 9 7 0 3.712409 4.226373 12.040533 10 6 0 3.095881 11.753420 5.441924 11 6 0 1.464746 12.150880 4.199220 12 6 0 -0.086658 10.392499 5.137518 13 6 0 -0.045097 9.172601 4.181972 14 6 0 -1.330100 8.307379 4.365558 15 6 0 -1.303043 7.078781 3.446439 16 6 0 -1.462955 7.860287 5.798196 17 6 0 -2.194787 7.255423 8.035225 18 6 0 -0.875935 7.013133 7.769418 19 6 0 2.938022 4.699528 11.321379 20 6 0 0.107560 6.424895 8.696865 21 6 0 -0.142906 6.372989 10.074333 22 6 0 0.779653 5.805093 10.938673 23 6 0 1.975814 5.286796 10.428243 24 6 0 2.242440 5.340860 9.055916 25 6 0 1.310272 5.907841 8.199584 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174486 9.354234 1.964875 28 6 0 1.264600 9.844102 0.671035 29 6 0 0.284935 10.642508 0.103250 30 6 0 -0.831515 10.958383 0.871060 31 6 0 -0.921438 10.467672 2.162817 32 1 0 4.075754 11.805709 5.894767 33 1 0 0.778486 12.534906 3.456758 34 1 0 0.975849 7.977028 5.303243 35 1 0 -2.195569 8.927424 4.118252 36 1 0 -2.751343 7.050661 8.937684 37 1 0 -1.056971 6.793834 10.479178 38 1 0 0.584530 5.768028 12.004340 39 1 0 3.171499 4.938010 8.668722 40 1 0 1.505936 5.947267 7.134315 41 1 0 1.965214 8.737792 2.372431 42 1 0 0.398071 11.004593 -0.911449 43 1 0 -1.631132 11.579063 0.484342 44 1 0 -0.934594 11.038098 4.903028 45 1 0 -0.171754 10.052249 6.171083 46 1 0 -0.414844 6.478783 3.655060 47 1 0 -2.190669 6.464217 3.610626 48 1 0 -1.282593 7.385429 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827363 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455160 3.839399 5.507792 2.827228 0.000000 6 N 5.986275 5.142287 6.079805 3.061828 1.348105 7 N 7.641760 5.256931 5.408985 4.439315 2.188829 8 N 2.555538 5.213778 7.459460 2.800423 4.383077 9 N 9.343930 12.639464 13.281379 9.058447 10.178746 10 C 7.259329 5.789159 5.979010 4.016503 2.082005 11 C 6.584696 3.952823 5.076404 3.765052 1.345234 12 C 4.072745 2.988174 5.802781 2.416311 1.449703 13 C 4.022289 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723116 3.831501 5.624928 2.927589 5.027263 16 C 1.734242 4.173362 7.185161 2.958234 4.271557 17 C 1.717015 6.252080 9.557054 5.015824 5.938752 18 C 2.539577 6.281785 8.832962 4.119064 5.354376 19 C 8.188857 11.525858 12.377450 8.029347 9.183786 20 C 3.984578 7.574917 9.556912 4.801914 6.066889 21 C 4.696790 8.644761 10.902449 6.119962 7.057042 22 C 6.071795 9.876901 11.717107 7.008681 7.967727 23 C 6.755482 10.156647 11.319573 6.809221 8.009538 24 C 6.293524 9.271224 10.032417 5.658102 7.154233 25 C 4.977551 7.949382 9.077955 4.520572 6.130663 26 C 5.240618 2.369373 3.620390 2.355542 2.962335 27 C 6.417439 3.621123 2.346331 2.650266 3.586674 28 C 7.575648 4.072362 1.343759 4.035953 4.584663 29 C 7.801415 3.615453 2.349474 4.946654 5.054650 30 C 6.868306 2.344365 3.607594 4.794837 4.630450 31 C 5.548482 1.353561 4.062746 3.678909 3.619709 32 H 8.064194 6.863280 6.602597 4.738598 3.123292 33 H 6.733481 3.333624 4.882854 4.252699 2.134318 34 H 4.167515 4.768584 5.749076 0.974407 3.205785 35 H 2.834130 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155170 10.634941 6.079566 6.864215 37 H 4.417864 8.635894 11.407941 6.615296 7.303316 38 H 6.771311 10.731414 12.759042 8.029152 8.816439 39 H 7.120636 9.729514 9.896732 5.847935 7.484449 40 H 4.918395 7.346403 8.080680 3.672004 5.632075 41 H 6.582737 4.511761 2.586023 2.262865 3.716891 42 H 8.833873 4.506055 2.588907 5.989595 6.017003 43 H 7.290966 2.556563 4.508561 5.760934 5.360591 44 H 4.095618 2.295632 6.137425 3.359446 2.079209 45 H 3.531147 3.836341 6.740426 2.706482 2.047883 46 H 4.207341 4.672724 5.545348 2.581723 5.135353 47 H 3.480947 4.401450 6.594065 3.918221 5.940726 48 H 4.619045 3.528793 4.881745 3.306434 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478174 6.439994 0.000000 9 N 9.221707 11.335931 7.628718 0.000000 10 C 1.319548 1.359518 5.765814 10.028868 0.000000 11 C 2.201706 1.320549 5.659903 11.372599 2.088753 12 C 2.435184 3.602513 3.347869 10.005280 3.474669 13 C 3.281581 4.363148 2.970031 10.017036 4.256037 14 C 4.614915 5.856615 2.477575 10.049217 5.711661 15 C 5.708344 6.852551 3.164753 10.351301 6.721959 16 C 4.746390 6.426387 1.301641 8.885747 6.005531 17 C 6.095572 8.072909 2.308068 7.753232 7.412716 18 C 5.300143 7.400033 1.381214 6.860128 6.607789 19 C 8.295168 10.461089 6.488171 1.157900 9.184242 20 C 5.688504 7.914066 2.466488 5.385958 6.922274 21 C 6.605509 8.850454 3.731729 4.830875 7.803717 22 C 7.327041 9.581298 4.877035 3.508206 8.423880 23 C 7.238127 9.459971 5.082548 2.596100 8.242279 24 C 6.410997 8.588825 4.250776 3.508679 7.410143 25 C 5.580291 7.773351 2.869361 4.832234 6.705511 26 C 3.969619 4.256903 4.434583 11.373163 4.567136 27 C 4.312668 4.309180 5.217368 11.586841 4.640875 28 C 5.377026 4.839425 6.565847 12.915732 5.455316 29 C 6.069538 5.299614 7.224102 13.979023 6.134899 30 C 5.831250 5.253274 6.684089 13.810298 6.078595 31 C 4.848588 4.749850 5.348263 12.569631 5.342709 32 H 2.099577 2.151986 6.398137 9.764671 1.080719 33 H 3.230004 2.150677 6.133204 12.301252 3.149908 34 H 3.211045 4.971272 1.980660 8.182130 4.333002 35 H 5.108513 6.102237 3.321220 10.943793 6.143110 36 H 6.971877 8.971957 3.350852 7.706125 8.278062 37 H 6.975601 9.170251 4.068832 5.637080 8.198634 38 H 8.161097 10.398719 5.836391 3.487354 9.230227 39 H 6.662959 8.735063 4.893384 3.488284 7.541071 40 H 5.157649 7.243297 2.520721 5.648094 6.253281 41 H 4.111621 4.389529 4.986051 10.811002 4.449068 42 H 7.006140 6.006453 8.299226 14.989427 6.942929 43 H 6.628003 5.931854 7.431492 14.702416 6.852202 44 H 3.263929 3.971580 4.035155 10.905879 4.128779 45 H 2.520536 4.196359 2.732940 9.136629 3.755408 46 H 5.582467 6.869951 2.968759 9.613726 6.583302 47 H 6.623251 7.853285 3.464871 10.531742 7.699151 48 H 6.029779 6.830698 4.169722 11.309418 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956820 2.518863 1.506650 2.483361 17 C 7.216136 4.762579 4.810853 3.914174 4.677966 18 C 6.679937 4.355453 4.268884 3.669824 4.344523 19 C 10.412413 8.933014 8.937478 8.922831 9.255385 20 C 7.406597 5.333719 5.287481 4.936683 5.475796 21 C 8.395567 6.366457 6.524364 6.143404 6.765578 22 C 9.282166 7.446354 7.594296 7.342911 7.879941 23 C 9.283188 7.636345 7.628858 7.537184 7.918819 24 C 8.400517 6.804233 6.608358 6.600207 6.859814 25 C 7.416355 5.607122 5.351345 5.237281 5.549135 26 C 3.205054 2.506499 1.523988 2.531164 3.006682 27 C 3.591348 3.568493 2.536906 3.623829 3.675713 28 C 4.220115 4.698522 3.806954 4.769013 4.684299 29 C 4.521516 5.054151 4.348047 5.121370 5.137970 30 C 4.215627 4.367803 3.843125 4.414513 4.680409 31 C 3.560057 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536851 4.810824 5.839706 34 H 4.344989 2.644028 1.931056 2.511132 3.073746 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138839 5.719238 5.868833 4.950113 5.679097 37 H 8.631042 6.513465 6.807146 6.304108 7.042809 38 H 10.121042 8.305990 8.554355 8.274364 8.861076 39 H 8.655342 7.268867 6.957670 7.080555 7.202545 40 H 6.863039 5.126757 4.639485 4.612944 4.771909 41 H 3.903434 3.820202 2.739498 3.875165 3.819334 42 H 5.345157 6.099149 5.430978 6.173195 6.107125 43 H 4.869472 5.044342 4.688180 5.085113 5.397611 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758781 2.487210 3.722256 1.400410 26 C 3.861041 6.236404 5.759129 10.320604 6.778021 27 C 4.886954 7.253011 6.586175 10.598137 7.418831 28 C 6.137007 8.538145 7.936203 11.945577 8.800208 29 C 6.574822 8.974274 8.560965 12.969360 9.574442 30 C 5.854365 8.178979 7.946969 12.751151 9.092723 31 C 4.506404 6.813599 6.585582 11.491134 7.752204 32 H 6.800955 8.037808 7.141592 9.013343 7.249240 33 H 5.688449 7.594449 7.199036 11.309686 8.077196 34 H 2.491259 4.247043 3.231132 7.128119 3.831411 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776132 4.027191 2.685653 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865981 6.985616 42 H 7.639988 10.041024 9.639102 13.994544 10.647898 43 H 6.488037 8.719370 8.630781 13.625217 9.850586 44 H 3.343497 5.070244 4.941657 9.816814 6.063079 45 H 2.571176 3.923000 3.505250 8.052818 4.428915 46 H 2.756832 4.791369 4.174456 8.554526 5.069084 47 H 2.695188 4.494786 4.396064 9.427264 5.581508 48 H 3.437663 5.711767 5.399372 10.229836 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038546 9.087102 9.049370 7.956411 6.741347 27 C 8.739946 9.658227 9.424159 8.217697 7.125143 28 C 10.121844 11.044146 10.792496 9.567736 8.495604 29 C 10.855153 11.876520 11.753646 10.587234 9.434989 30 C 10.305352 11.424058 11.462450 10.392191 9.154370 31 C 8.942295 10.082113 10.176090 9.154733 7.887658 32 H 8.048623 8.503686 8.213305 7.426182 6.909770 33 H 9.089031 10.063271 10.127699 9.232985 8.166712 34 H 5.156341 6.042670 5.873917 4.757750 3.575215 35 H 6.798049 8.069637 8.394677 7.545852 6.169771 36 H 2.924920 4.245389 5.261084 5.279704 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328011 9.131636 8.763879 7.502330 6.511012 42 H 11.934481 12.946265 12.797308 11.611543 10.479500 43 H 11.012991 12.183746 12.307878 11.286790 10.016965 44 H 7.009452 8.170189 8.489755 7.732951 6.498172 45 H 5.364061 6.455496 6.741291 6.028912 4.846373 46 H 6.425902 7.411593 7.280940 6.125788 4.894354 47 H 6.780941 7.934577 8.076249 7.110947 5.798679 48 H 7.825976 8.926860 8.916387 7.805792 6.523916 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248029 7.018905 7.073676 33 H 3.043395 3.535422 3.903458 3.882110 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021419 4.065673 36 H 7.287444 8.326983 9.605655 10.008375 9.166595 37 H 8.326541 9.166701 10.530598 11.147775 10.474265 38 H 10.060942 10.677067 12.063195 12.864146 12.365067 39 H 8.193290 8.272403 9.574392 10.688351 10.633557 40 H 5.932024 6.200031 7.550997 8.542365 8.354839 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347712 3.694714 4.801073 5.517395 5.290660 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667942 3.178248 3.939112 4.281684 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961664 4.921657 0.000000 35 H 2.796336 7.125309 4.721917 3.516439 0.000000 36 H 7.805341 8.858842 8.519224 5.287653 5.201736 37 H 9.092707 8.513553 9.254360 5.685297 6.805144 38 H 11.009549 9.271953 10.903642 7.066647 8.938742 39 H 9.468690 7.461755 9.518608 5.038150 8.088733 40 H 7.144368 6.516271 7.579617 2.784555 5.628420 41 H 3.371822 5.125753 4.123368 3.185477 4.516189 42 H 3.388289 7.777642 4.644115 6.937029 6.028224 43 H 2.134511 7.867187 3.944002 6.556891 4.533771 44 H 2.798985 5.164916 2.695695 3.630442 2.580867 45 H 4.098878 4.603509 3.799223 2.525208 3.094378 46 H 4.288899 7.318327 6.175757 2.625886 3.062902 47 H 4.442381 8.544992 6.759646 3.896201 2.514974 48 H 3.112249 7.776649 5.646730 3.726852 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305007 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294100 4.960020 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867464 10.173468 7.452297 5.538366 42 H 11.070583 12.230863 13.938220 11.673688 9.567561 43 H 9.655066 11.096163 13.091510 11.582440 9.261775 44 H 5.956398 7.008723 8.972736 8.261447 6.070534 45 H 4.828861 5.473624 7.276909 6.600831 4.537988 46 H 5.804515 6.861500 8.438863 6.353947 4.009629 47 H 5.388489 6.969284 8.867967 7.527714 5.133080 48 H 6.710682 8.105676 9.918606 8.071392 5.681051 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523199 6.480492 6.127452 4.755514 4.377114 47 H 4.896288 6.911277 6.020664 4.916138 4.848291 48 H 3.518210 5.184323 4.622896 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993865219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000008 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2931 2772. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000006 -0.000003023 -0.000001284 2 9 -0.000001007 -0.000001327 -0.000000265 3 9 0.000001088 0.000003001 0.000000949 4 8 0.000000443 0.000000892 0.000000244 5 7 -0.000002041 0.000000753 0.000000979 6 7 -0.000002153 0.000001432 0.000001162 7 7 -0.000002916 0.000002227 0.000001788 8 7 0.000000557 -0.000000913 -0.000000547 9 7 0.000001265 0.000001227 0.000000132 10 6 -0.000002695 0.000002316 0.000001770 11 6 -0.000002617 0.000001187 0.000001257 12 6 -0.000001417 -0.000000230 0.000000324 13 6 -0.000000076 -0.000000017 0.000000023 14 6 0.000000551 -0.000001113 -0.000000650 15 6 0.000001897 -0.000000876 -0.000000927 16 6 0.000000536 -0.000001607 -0.000000747 17 6 0.000000161 -0.000002740 -0.000001177 18 6 0.000000472 -0.000001542 -0.000000847 19 6 0.000001185 0.000000712 0.000000040 20 6 0.000000613 -0.000000975 -0.000000590 21 6 0.000000172 -0.000001524 -0.000000673 22 6 0.000000299 -0.000000946 -0.000000491 23 6 0.000000933 0.000000179 -0.000000236 24 6 0.000001396 0.000000735 -0.000000136 25 6 0.000001213 0.000000165 -0.000000296 26 6 0.000000000 0.000000429 0.000000193 27 6 0.000000531 0.000001535 0.000000499 28 6 0.000000571 0.000001939 0.000000621 29 6 0.000000108 0.000001248 0.000000502 30 6 -0.000000420 0.000000139 0.000000183 31 6 -0.000000450 -0.000000241 0.000000005 32 1 -0.000002874 0.000003003 0.000002097 33 1 -0.000002637 0.000000858 0.000001108 34 1 0.000000508 0.000000573 0.000000090 35 1 0.000000130 -0.000001772 -0.000000785 36 1 0.000000004 -0.000003403 -0.000001433 37 1 -0.000000320 -0.000002381 -0.000000904 38 1 0.000000001 -0.000001384 -0.000000574 39 1 0.000001872 0.000001592 0.000000128 40 1 0.000001562 0.000000580 -0.000000202 41 1 0.000000899 0.000002097 0.000000620 42 1 0.000000163 0.000001589 0.000000622 43 1 -0.000000799 -0.000000432 0.000000052 44 1 -0.000001893 -0.000000927 0.000000166 45 1 -0.000001520 -0.000000591 0.000000183 46 1 0.000002329 -0.000000185 -0.000000753 47 1 0.000002357 -0.000001652 -0.000001378 48 1 0.000002012 -0.000000605 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.05D-11 DEPred=-6.52D-11 R= 1.60D-01 Trust test= 1.60D-01 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.43071780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84732 0.15268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.960389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.946485 6.664014 2 9 0 -2.012780 10.802641 2.890070 3 9 0 2.348979 9.531847 -0.058559 4 8 0 1.107078 8.410633 4.440554 5 7 0 1.134666 11.169472 5.058020 6 7 0 2.181913 10.899853 5.862984 7 7 0 2.704193 12.552618 4.414232 8 7 0 -0.482830 7.355922 6.490468 9 7 0 3.712410 4.226375 12.040533 10 6 0 3.095882 11.753418 5.441923 11 6 0 1.464748 12.150878 4.199218 12 6 0 -0.086657 10.392499 5.137518 13 6 0 -0.045098 9.172602 4.181972 14 6 0 -1.330101 8.307381 4.365558 15 6 0 -1.303045 7.078783 3.446439 16 6 0 -1.462955 7.860287 5.798196 17 6 0 -2.194788 7.255421 8.035225 18 6 0 -0.875936 7.013132 7.769418 19 6 0 2.938023 4.699530 11.321380 20 6 0 0.107560 6.424895 8.696866 21 6 0 -0.142909 6.372984 10.074333 22 6 0 0.779650 5.805089 10.938673 23 6 0 1.975814 5.286797 10.428243 24 6 0 2.242443 5.340867 9.055917 25 6 0 1.310274 5.907847 8.199585 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174486 9.354233 1.964875 28 6 0 1.264600 9.844101 0.671035 29 6 0 0.284934 10.642507 0.103250 30 6 0 -0.831515 10.958384 0.871060 31 6 0 -0.921438 10.467672 2.162817 32 1 0 4.075756 11.805707 5.894767 33 1 0 0.778489 12.534903 3.456756 34 1 0 0.975848 7.977029 5.303244 35 1 0 -2.195569 8.927426 4.118253 36 1 0 -2.751345 7.050657 8.937683 37 1 0 -1.056976 6.793825 10.479177 38 1 0 0.584526 5.768020 12.004339 39 1 0 3.171504 4.938021 8.668723 40 1 0 1.505940 5.947277 7.134317 41 1 0 1.965214 8.737791 2.372431 42 1 0 0.398071 11.004592 -0.911449 43 1 0 -1.631132 11.579064 0.484342 44 1 0 -0.934592 11.038099 4.903028 45 1 0 -0.171753 10.052250 6.171083 46 1 0 -0.414846 6.478784 3.655059 47 1 0 -2.190671 6.464219 3.610627 48 1 0 -1.282596 7.385430 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827364 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455163 3.839400 5.507791 2.827228 0.000000 6 N 5.986277 5.142287 6.079805 3.061829 1.348105 7 N 7.641763 5.256931 5.408983 4.439314 2.188829 8 N 2.555538 5.213778 7.459460 2.800423 4.383077 9 N 9.343930 12.639464 13.281379 9.058447 10.178745 10 C 7.259331 5.789159 5.979010 4.016503 2.082005 11 C 6.584699 3.952824 5.076402 3.765050 1.345234 12 C 4.072748 2.988175 5.802781 2.416311 1.449703 13 C 4.022290 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723114 3.831500 5.624928 2.927590 5.027262 16 C 1.734242 4.173362 7.185161 2.958234 4.271557 17 C 1.717015 6.252081 9.557054 5.015825 5.938755 18 C 2.539577 6.281786 8.832963 4.119064 5.354377 19 C 8.188857 11.525858 12.377450 8.029347 9.183785 20 C 3.984578 7.574918 9.556912 4.801915 6.066890 21 C 4.696790 8.644762 10.902451 6.119964 7.057045 22 C 6.071795 9.876902 11.717108 7.008682 7.967730 23 C 6.755482 10.156647 11.319573 6.809221 8.009537 24 C 6.293524 9.271223 10.032415 5.658100 7.154229 25 C 4.977551 7.949381 9.077953 4.520569 6.130658 26 C 5.240619 2.369373 3.620390 2.355542 2.962335 27 C 6.417440 3.621123 2.346331 2.650266 3.586673 28 C 7.575649 4.072362 1.343759 4.035953 4.584663 29 C 7.801416 3.615453 2.349474 4.946654 5.054650 30 C 6.868307 2.344365 3.607594 4.794837 4.630450 31 C 5.548483 1.353561 4.062746 3.678909 3.619709 32 H 8.064197 6.863280 6.602597 4.738598 3.123292 33 H 6.733484 3.333624 4.882850 4.252697 2.134318 34 H 4.167515 4.768584 5.749076 0.974407 3.205784 35 H 2.834130 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155172 10.634942 6.079567 6.864219 37 H 4.417864 8.635897 11.407944 6.615299 7.303323 38 H 6.771311 10.731417 12.759044 8.029154 8.816444 39 H 7.120636 9.729512 9.896729 5.847932 7.484441 40 H 4.918396 7.346400 8.080676 3.671999 5.632067 41 H 6.582737 4.511761 2.586023 2.262865 3.716890 42 H 8.833874 4.506055 2.588907 5.989595 6.017003 43 H 7.290967 2.556563 4.508561 5.760934 5.360591 44 H 4.095622 2.295633 6.137425 3.359446 2.079209 45 H 3.531150 3.836341 6.740426 2.706482 2.047883 46 H 4.207340 4.672723 5.545348 2.581724 5.135352 47 H 3.480945 4.401449 6.594065 3.918221 5.940726 48 H 4.619043 3.528791 4.881746 3.306435 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439993 0.000000 9 N 9.221705 11.335929 7.628718 0.000000 10 C 1.319548 1.359518 5.765813 10.028865 0.000000 11 C 2.201706 1.320549 5.659902 11.372597 2.088753 12 C 2.435184 3.602513 3.347869 10.005280 3.474669 13 C 3.281581 4.363147 2.970031 10.017036 4.256037 14 C 4.614915 5.856615 2.477575 10.049217 5.711661 15 C 5.708345 6.852551 3.164754 10.351303 6.721959 16 C 4.746391 6.426387 1.301641 8.885747 6.005531 17 C 6.095575 8.072912 2.308068 7.753232 7.412718 18 C 5.300144 7.400033 1.381214 6.860128 6.607790 19 C 8.295167 10.461087 6.488171 1.157900 9.184240 20 C 5.688504 7.914066 2.466488 5.385958 6.922274 21 C 6.605513 8.850458 3.731730 4.830875 7.803721 22 C 7.327045 9.581302 4.877035 3.508207 8.423883 23 C 7.238126 9.459969 5.082548 2.596101 8.242277 24 C 6.410992 8.588819 4.250776 3.508679 7.410137 25 C 5.580286 7.773345 2.869360 4.832234 6.705506 26 C 3.969619 4.256903 4.434583 11.373162 4.567136 27 C 4.312668 4.309179 5.217368 11.586841 4.640875 28 C 5.377026 4.839423 6.565847 12.915731 5.455315 29 C 6.069538 5.299614 7.224102 13.979023 6.134899 30 C 5.831250 5.253273 6.684089 13.810298 6.078595 31 C 4.848588 4.749850 5.348263 12.569631 5.342710 32 H 2.099577 2.151986 6.398137 9.764668 1.080719 33 H 3.230004 2.150677 6.133203 12.301251 3.149908 34 H 3.211044 4.971271 1.980660 8.182130 4.333001 35 H 5.108513 6.102236 3.321219 10.943794 6.143109 36 H 6.971880 8.971960 3.350852 7.706126 8.278065 37 H 6.975609 9.170259 4.068833 5.637080 8.198642 38 H 8.161103 10.398725 5.836391 3.487354 9.230233 39 H 6.662950 8.735053 4.893383 3.488284 7.541061 40 H 5.157639 7.243287 2.520721 5.648095 6.253270 41 H 4.111621 4.389527 4.986051 10.811002 4.449068 42 H 7.006141 6.006452 8.299226 14.989427 6.942930 43 H 6.628004 5.931854 7.431492 14.702416 6.852203 44 H 3.263929 3.971580 4.035155 10.905879 4.128779 45 H 2.520536 4.196359 2.732939 9.136629 3.755408 46 H 5.582468 6.869950 2.968760 9.613729 6.583302 47 H 6.623251 7.853285 3.464872 10.531744 7.699151 48 H 6.029780 6.830697 4.169723 11.309420 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956821 2.518863 1.506650 2.483361 17 C 7.216139 4.762581 4.810854 3.914174 4.677965 18 C 6.679938 4.355454 4.268884 3.669824 4.344523 19 C 10.412412 8.933014 8.937478 8.922831 9.255387 20 C 7.406597 5.333719 5.287482 4.936683 5.475797 21 C 8.395571 6.366460 6.524366 6.143405 6.765578 22 C 9.282169 7.446356 7.594298 7.342911 7.879941 23 C 9.283187 7.636345 7.628858 7.537185 7.918821 24 C 8.400512 6.804230 6.608356 6.600207 6.859816 25 C 7.416350 5.607119 5.351343 5.237280 5.549137 26 C 3.205053 2.506499 1.523988 2.531164 3.006682 27 C 3.591346 3.568493 2.536906 3.623829 3.675713 28 C 4.220113 4.698522 3.806954 4.769013 4.684299 29 C 4.521515 5.054151 4.348047 5.121370 5.137969 30 C 4.215626 4.367803 3.843125 4.414513 4.680409 31 C 3.560056 3.090527 2.553853 3.112223 3.643883 32 H 3.132314 4.460523 5.181539 6.618161 7.567670 33 H 1.081516 2.857155 3.536850 4.810823 5.839704 34 H 4.344988 2.644028 1.931056 2.511133 3.073747 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138842 5.719241 5.868834 4.950113 5.679095 37 H 8.631049 6.513471 6.807149 6.304109 7.042809 38 H 10.121047 8.305993 8.554357 8.274365 8.861076 39 H 8.655334 7.268862 6.957667 7.080555 7.202548 40 H 6.863030 5.126751 4.639481 4.612943 4.771912 41 H 3.903432 3.820202 2.739498 3.875165 3.819334 42 H 5.345156 6.099149 5.430978 6.173195 6.107124 43 H 4.869471 5.044342 4.688180 5.085113 5.397610 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000136 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758781 2.487210 3.722257 1.400410 26 C 3.861041 6.236405 5.759129 10.320604 6.778021 27 C 4.886954 7.253011 6.586175 10.598137 7.418831 28 C 6.137008 8.538146 7.936203 11.945577 8.800208 29 C 6.574822 8.974275 8.560965 12.969360 9.574442 30 C 5.854365 8.178980 7.946970 12.751151 9.092723 31 C 4.506404 6.813601 6.585582 11.491134 7.752204 32 H 6.800955 8.037810 7.141593 9.013341 7.249240 33 H 5.688449 7.594451 7.199037 11.309685 8.077196 34 H 2.491259 4.247043 3.231132 7.128119 3.831411 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735067 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879520 4.636443 2.673570 3.405780 40 H 3.776132 4.027192 2.685654 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865981 6.985616 42 H 7.639988 10.041025 9.639103 13.994544 10.647898 43 H 6.488038 8.719371 8.630782 13.625217 9.850586 44 H 3.343498 5.070247 4.941658 9.816814 6.063079 45 H 2.571176 3.923003 3.505251 8.052817 4.428916 46 H 2.756832 4.791369 4.174456 8.554528 5.069086 47 H 2.695188 4.494784 4.396064 9.427265 5.581508 48 H 3.437663 5.711766 5.399373 10.229838 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038548 9.087103 9.049369 7.956409 6.741346 27 C 8.739948 9.658228 9.424159 8.217695 7.125141 28 C 10.121845 11.044147 10.792496 9.567735 8.495602 29 C 10.855155 11.876521 11.753646 10.587232 9.434987 30 C 10.305353 11.424059 11.462449 10.392189 9.154369 31 C 8.942296 10.082114 10.176090 9.154731 7.887656 32 H 8.048627 8.503689 8.213304 7.426175 6.909764 33 H 9.089035 10.063274 10.127698 9.232981 8.166707 34 H 5.156343 6.042671 5.873917 4.757748 3.575213 35 H 6.798049 8.069637 8.394676 7.545852 6.169770 36 H 2.924919 4.245389 5.261084 5.279704 4.283404 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131637 8.763879 7.502328 6.511010 42 H 11.934482 12.946267 12.797308 11.611541 10.479498 43 H 11.012993 12.183747 12.307878 11.286788 10.016963 44 H 7.009455 8.170191 8.489755 7.732948 6.498169 45 H 5.364065 6.455498 6.741291 6.028909 4.846370 46 H 6.425903 7.411594 7.280942 6.125791 4.894357 47 H 6.780940 7.934577 8.076250 7.110949 5.798681 48 H 7.825976 8.926861 8.916389 7.805794 6.523918 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535161 5.465450 6.248029 7.018905 7.073676 33 H 3.043393 3.535418 3.903455 3.882108 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287445 8.326984 9.605655 10.008376 9.166596 37 H 8.326544 9.166704 10.530601 11.147778 10.474269 38 H 10.060944 10.677070 12.063197 12.864148 12.365070 39 H 8.193287 8.272399 9.574389 10.688348 10.633554 40 H 5.932020 6.200028 7.550993 8.542362 8.354835 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347711 3.694713 4.801072 5.517393 5.290659 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667942 3.178249 3.939112 4.281683 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961664 4.921655 0.000000 35 H 2.796337 7.125308 4.721916 3.516439 0.000000 36 H 7.805342 8.858846 8.519228 5.287654 5.201736 37 H 9.092710 8.513561 9.254368 5.685300 6.805145 38 H 11.009551 9.271959 10.903647 7.066649 8.938743 39 H 9.468687 7.461744 9.518600 5.038147 8.088733 40 H 7.144365 6.516260 7.579608 2.784550 5.628419 41 H 3.371822 5.125753 4.123365 3.185477 4.516190 42 H 3.388289 7.777643 4.644112 6.937029 6.028225 43 H 2.134511 7.867187 3.944001 6.556891 4.533772 44 H 2.798985 5.164916 2.695696 3.630442 2.580867 45 H 4.098878 4.603509 3.799224 2.525208 3.094377 46 H 4.288898 7.318327 6.175755 2.625887 3.062902 47 H 4.442380 8.544993 6.759645 3.896202 2.514975 48 H 3.112248 7.776650 5.646728 3.726854 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305006 0.000000 38 H 4.709306 2.464330 0.000000 39 H 6.294101 4.960020 4.302056 0.000000 40 H 4.753321 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867467 10.173470 7.452293 5.538362 42 H 11.070584 12.230866 13.938222 11.673685 9.567558 43 H 9.655067 11.096166 13.091513 11.582437 9.261772 44 H 5.956402 7.008729 8.972740 8.261443 6.070529 45 H 4.828864 5.473631 7.276913 6.600826 4.537982 46 H 5.804514 6.861500 8.438863 6.353951 4.009633 47 H 5.388487 6.969281 8.867965 7.527718 5.133084 48 H 6.710681 8.105676 9.918606 8.071395 5.681054 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523199 6.480491 6.127450 4.755514 4.377114 47 H 4.896288 6.911277 6.020663 4.916138 4.848291 48 H 3.518212 5.184323 4.622895 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993780825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2283 2086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3499 3421. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000030 -0.000003004 -0.000001269 2 9 -0.000001001 -0.000001324 -0.000000256 3 9 0.000001092 0.000003006 0.000000953 4 8 0.000000449 0.000000887 0.000000269 5 7 -0.000001953 0.000000662 0.000000970 6 7 -0.000002228 0.000001519 0.000001148 7 7 -0.000002895 0.000002304 0.000001812 8 7 0.000000542 -0.000000950 -0.000000541 9 7 0.000001239 0.000001225 0.000000114 10 6 -0.000002664 0.000002219 0.000001740 11 6 -0.000002684 0.000001210 0.000001335 12 6 -0.000001380 -0.000000230 0.000000286 13 6 -0.000000099 -0.000000021 0.000000043 14 6 0.000000546 -0.000001118 -0.000000679 15 6 0.000001907 -0.000000876 -0.000000918 16 6 0.000000599 -0.000001646 -0.000000690 17 6 0.000000145 -0.000002700 -0.000001137 18 6 0.000000494 -0.000001511 -0.000000999 19 6 0.000001236 0.000000690 0.000000084 20 6 0.000000614 -0.000000980 -0.000000555 21 6 0.000000188 -0.000001474 -0.000000670 22 6 0.000000316 -0.000000899 -0.000000471 23 6 0.000000901 0.000000196 -0.000000255 24 6 0.000001375 0.000000686 -0.000000173 25 6 0.000001210 0.000000115 -0.000000307 26 6 -0.000000046 0.000000427 0.000000192 27 6 0.000000551 0.000001534 0.000000492 28 6 0.000000569 0.000001944 0.000000608 29 6 0.000000090 0.000001257 0.000000515 30 6 -0.000000407 0.000000124 0.000000187 31 6 -0.000000455 -0.000000248 -0.000000026 32 1 -0.000002863 0.000003010 0.000002096 33 1 -0.000002643 0.000000879 0.000001101 34 1 0.000000502 0.000000569 0.000000078 35 1 0.000000123 -0.000001773 -0.000000789 36 1 0.000000003 -0.000003392 -0.000001425 37 1 -0.000000300 -0.000002341 -0.000000900 38 1 0.000000024 -0.000001351 -0.000000567 39 1 0.000001851 0.000001549 0.000000131 40 1 0.000001540 0.000000544 -0.000000199 41 1 0.000000908 0.000002095 0.000000626 42 1 0.000000165 0.000001587 0.000000626 43 1 -0.000000795 -0.000000440 0.000000055 44 1 -0.000001907 -0.000000924 0.000000162 45 1 -0.000001526 -0.000000599 0.000000172 46 1 0.000002328 -0.000000185 -0.000000750 47 1 0.000002353 -0.000001653 -0.000001377 48 1 0.000002014 -0.000000603 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001283 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 0.000000058 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= -4.09D-12 DEPred=-1.96D-12 R= 2.09D+00 Trust test= 2.09D+00 RLast= 9.70D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.62081721D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.033766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946510 6.664016 2 9 0 -2.012783 10.802626 2.890068 3 9 0 2.348991 9.531871 -0.058555 4 8 0 1.107088 8.410640 4.440555 5 7 0 1.134648 11.169483 5.058021 6 7 0 2.181903 10.899868 5.862977 7 7 0 2.704154 12.552656 4.414241 8 7 0 -0.482825 7.355907 6.490462 9 7 0 3.712392 4.226338 12.040532 10 6 0 3.095860 11.753449 5.441920 11 6 0 1.464714 12.150903 4.199228 12 6 0 -0.086666 10.392496 5.137517 13 6 0 -0.045093 9.172600 4.181970 14 6 0 -1.330089 8.307368 4.365552 15 6 0 -1.303015 7.078766 3.446439 16 6 0 -1.462947 7.860281 5.798192 17 6 0 -2.194776 7.255448 8.035230 18 6 0 -0.875929 7.013136 7.769417 19 6 0 2.938009 4.699500 11.321378 20 6 0 0.107562 6.424891 8.696865 21 6 0 -0.142878 6.373043 10.074340 22 6 0 0.779677 5.805140 10.938680 23 6 0 1.975806 5.286776 10.428242 24 6 0 2.242405 5.340782 9.055907 25 6 0 1.310241 5.907772 8.199576 26 6 0 0.060308 9.664763 2.743497 27 6 0 1.174495 9.354244 1.964877 28 6 0 1.264608 9.844115 0.671038 29 6 0 0.284937 10.642514 0.103251 30 6 0 -0.831516 10.958381 0.871060 31 6 0 -0.921438 10.467666 2.162816 32 1 0 4.075735 11.805745 5.894759 33 1 0 0.778446 12.534928 3.456774 34 1 0 0.975857 7.977029 5.303242 35 1 0 -2.195562 8.927403 4.118238 36 1 0 -2.751329 7.050698 8.937694 37 1 0 -1.056917 6.793942 10.479189 38 1 0 0.584576 5.768121 12.004352 39 1 0 3.171439 4.937881 8.668708 40 1 0 1.505884 5.947154 7.134301 41 1 0 1.965227 8.737807 2.372433 42 1 0 0.398073 11.004602 -0.911446 43 1 0 -1.631137 11.579055 0.484341 44 1 0 -0.934607 11.038087 4.903026 45 1 0 -0.171759 10.052245 6.171082 46 1 0 -0.414816 6.478773 3.655072 47 1 0 -2.190640 6.464198 3.610619 48 1 0 -1.282554 7.385409 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827341 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661089 4.226015 4.800154 0.000000 5 N 5.455131 3.839392 5.507790 2.827232 0.000000 6 N 5.986252 5.142279 6.079792 3.061824 1.348105 7 N 7.641729 5.256920 5.408991 4.439326 2.188829 8 N 2.555538 5.213778 7.459465 2.800428 4.383088 9 N 9.343929 12.639469 13.281395 9.058456 10.178776 10 C 7.259304 5.789149 5.979000 4.016506 2.082005 11 C 6.584663 3.952814 5.076415 3.765063 1.345234 12 C 4.072716 2.988170 5.802781 2.416311 1.449703 13 C 4.022277 2.863181 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723133 3.831508 5.624932 2.927584 5.027262 16 C 1.734242 4.173356 7.185163 2.958234 4.271554 17 C 1.717015 6.252063 9.557054 5.015821 5.938730 18 C 2.539576 6.281777 8.832966 4.119065 5.354373 19 C 8.188856 11.525862 12.377465 8.029356 9.183813 20 C 3.984578 7.574914 9.556919 4.801919 6.066897 21 C 4.696791 8.644739 10.902439 6.119946 7.057008 22 C 6.071796 9.876885 11.717101 7.008670 7.967705 23 C 6.755481 10.156649 11.319585 6.809228 8.009560 24 C 6.293521 9.271243 10.032448 5.658131 7.154297 25 C 4.977548 7.949401 9.077986 4.520604 6.130726 26 C 5.240607 2.369372 3.620390 2.355542 2.962333 27 C 6.417434 3.621123 2.346331 2.650267 3.586673 28 C 7.575642 4.072362 1.343759 4.035954 4.584661 29 C 7.801406 3.615453 2.349474 4.946655 5.054646 30 C 6.868292 2.344365 3.607594 4.794837 4.630444 31 C 5.548467 1.353561 4.062747 3.678909 3.619703 32 H 8.064172 6.863270 6.602582 4.738598 3.123291 33 H 6.733445 3.333614 4.882878 4.252715 2.134318 34 H 4.167511 4.768583 5.749078 0.974407 3.205793 35 H 2.834128 2.249060 6.201930 3.358337 4.123156 36 H 2.452945 7.155152 10.634942 6.079562 6.864188 37 H 4.417867 8.635855 11.407914 6.615264 7.303244 38 H 6.771313 10.731389 12.759025 8.029131 8.816394 39 H 7.120632 9.729547 9.896781 5.847980 7.484546 40 H 4.918389 7.346438 8.080731 3.672066 5.632182 41 H 6.582735 4.511761 2.586023 2.262868 3.716892 42 H 8.833864 4.506055 2.588907 5.989596 6.016999 43 H 7.290949 2.556564 4.508560 5.760934 5.360585 44 H 4.095581 2.295627 6.137425 3.359446 2.079209 45 H 3.531116 3.836339 6.740426 2.706481 2.047883 46 H 4.207355 4.672734 5.545364 2.581721 5.135354 47 H 3.480977 4.401453 6.594066 3.918219 5.940726 48 H 4.619062 3.528807 4.881741 3.306422 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440010 0.000000 9 N 9.221745 11.335979 7.628718 0.000000 10 C 1.319547 1.359518 5.765830 10.028917 0.000000 11 C 2.201706 1.320549 5.659915 11.372635 2.088753 12 C 2.435184 3.602513 3.347876 10.005296 3.474669 13 C 3.281577 4.363151 2.970036 10.017045 4.256035 14 C 4.614914 5.856617 2.477574 10.049216 5.711661 15 C 5.708338 6.852556 3.164742 10.351284 6.721956 16 C 4.746390 6.426386 1.301641 8.885746 6.005531 17 C 6.095556 8.072887 2.308068 7.753231 7.412699 18 C 5.300145 7.400033 1.381213 6.860128 6.607792 19 C 8.295204 10.461132 6.488171 1.157900 9.184287 20 C 5.688517 7.914080 2.466488 5.385958 6.922291 21 C 6.605477 8.850420 3.731725 4.830876 7.803685 22 C 7.327022 9.581278 4.877031 3.508207 8.423862 23 C 7.238158 9.460006 5.082547 2.596101 8.242317 24 C 6.411076 8.588912 4.250779 3.508680 7.410235 25 C 5.580369 7.773432 2.869365 4.832234 6.705598 26 C 3.969610 4.256905 4.434586 11.373172 4.567130 27 C 4.312657 4.309186 5.217373 11.586853 4.640868 28 C 5.377013 4.839428 6.565851 12.915745 5.455306 29 C 6.069526 5.299612 7.224105 13.979035 6.134887 30 C 5.831239 5.253267 6.684091 13.810308 6.078583 31 C 4.848578 4.749844 5.348265 12.569639 5.342700 32 H 2.099577 2.151986 6.398155 9.764730 1.080719 33 H 3.230004 2.150677 6.133215 12.301285 3.149908 34 H 3.211049 4.971288 1.980665 8.182138 4.333012 35 H 5.108515 6.102237 3.321221 10.943796 6.143110 36 H 6.971856 8.971927 3.350852 7.706122 8.278038 37 H 6.975528 9.170171 4.068824 5.637082 8.198557 38 H 8.161052 10.398669 5.836386 3.487354 9.230179 39 H 6.663077 8.735195 4.893389 3.488283 7.541209 40 H 5.157775 7.243427 2.520730 5.648096 6.253418 41 H 4.111611 4.389540 4.986057 10.811016 4.449064 42 H 7.006128 6.006449 8.299229 14.989440 6.942917 43 H 6.627993 5.931843 7.431492 14.702425 6.852189 44 H 3.263931 3.971576 4.035159 10.905894 4.128779 45 H 2.520539 4.196358 2.732948 9.136644 3.755410 46 H 5.582461 6.869961 2.968741 9.613701 6.583302 47 H 6.623248 7.853289 3.464862 10.531725 7.699150 48 H 6.029767 6.830698 4.169711 11.309398 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339177 1.550143 0.000000 14 C 4.755140 2.547507 1.559982 0.000000 15 C 5.826970 3.914084 2.550983 1.534589 0.000000 16 C 5.434825 2.956815 2.518862 1.506650 2.483361 17 C 7.216112 4.762556 4.810845 3.914174 4.677976 18 C 6.679933 4.355446 4.268882 3.669822 4.344519 19 C 10.412445 8.933028 8.937487 8.922830 9.255369 20 C 7.406606 5.333720 5.287484 4.936682 5.475788 21 C 8.395532 6.366426 6.524347 6.143398 6.765577 22 C 9.282144 7.446333 7.594285 7.342906 7.879936 23 C 9.283214 7.636356 7.628864 7.537183 7.918804 24 C 8.400588 6.804275 6.608384 6.600210 6.859790 25 C 7.416423 5.607166 5.351373 5.237284 5.549112 26 C 3.205059 2.506498 1.523988 2.531164 3.006685 27 C 3.591358 3.568493 2.536906 3.623829 3.675715 28 C 4.220123 4.698521 3.806953 4.769013 4.684303 29 C 4.521519 5.054150 4.348047 5.121370 5.137976 30 C 4.215624 4.367801 3.843124 4.414513 4.680417 31 C 3.560053 3.090524 2.553852 3.112223 3.643890 32 H 3.132314 4.460524 5.181536 6.618161 7.567665 33 H 1.081516 2.857155 3.536859 4.810828 5.839716 34 H 4.345003 2.644031 1.931056 2.511130 3.073735 35 H 4.878025 2.762764 2.165341 1.093001 2.159957 36 H 8.138806 5.719212 5.868824 4.950113 5.679109 37 H 8.630965 6.513404 6.807111 6.304097 7.042816 38 H 10.120994 8.305952 8.554334 8.274357 8.861076 39 H 8.655452 7.268932 6.957711 7.080561 7.202514 40 H 6.863152 5.126834 4.639536 4.612952 4.771874 41 H 3.903449 3.820203 2.739499 3.875166 3.819334 42 H 5.345159 6.099148 5.430978 6.173194 6.107131 43 H 4.869465 5.044339 4.688179 5.085112 5.397619 44 H 2.736866 1.091228 2.188881 2.811070 4.234807 45 H 3.312192 1.091452 2.178620 2.765188 4.188675 46 H 6.000149 4.197922 2.769661 2.164778 1.091978 47 H 6.785771 4.710589 3.502179 2.169734 1.092029 48 H 5.787994 4.239836 2.811931 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535418 1.474261 4.228058 0.000000 21 C 4.715920 3.024383 2.501949 3.721252 1.401016 22 C 5.973071 4.402361 3.774190 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438201 2.789858 24 C 5.539875 4.939261 3.765080 2.455090 2.421107 25 C 4.155660 3.758775 2.487209 3.722257 1.400410 26 C 3.861039 6.236397 5.759127 10.320613 6.778023 27 C 4.886955 7.253008 6.586176 10.598148 7.418836 28 C 6.137008 8.538142 7.936204 11.945589 8.800213 29 C 6.574821 8.974268 8.560964 12.969371 9.574445 30 C 5.854362 8.178969 7.946966 12.751159 9.092723 31 C 4.506401 6.813588 6.585577 11.491141 7.752204 32 H 6.800957 8.037794 7.141598 9.013397 7.249261 33 H 5.688445 7.594421 7.199031 11.309715 8.077202 34 H 2.491259 4.247041 3.231133 7.128127 3.831416 35 H 2.120783 4.258904 4.328621 9.803772 5.703575 36 H 3.488814 1.079868 2.209843 6.601413 2.936476 37 H 4.818057 2.735077 2.724640 4.588617 2.160761 38 H 6.861918 5.068616 4.649496 2.673397 3.405637 39 H 6.185291 5.879513 4.636442 2.673570 3.405780 40 H 3.776136 4.027182 2.685651 4.597743 2.150614 41 H 4.925267 7.181246 6.338304 9.865994 6.985624 42 H 7.639987 10.041018 9.639102 13.994555 10.647901 43 H 6.488033 8.719358 8.630776 13.625225 9.850585 44 H 3.343489 5.070216 4.941647 9.816827 6.063077 45 H 2.571171 3.922974 3.505242 8.052831 4.428916 46 H 2.756829 4.791375 4.174447 8.554502 5.069069 47 H 2.695192 4.494806 4.396067 9.427248 5.581503 48 H 3.437664 5.711776 5.399369 10.229818 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038530 9.087090 9.049376 7.956437 6.741374 27 C 8.739933 9.658217 9.424168 8.217726 7.125172 28 C 10.121830 11.044137 10.792506 9.567765 8.495633 29 C 10.855138 11.876509 11.753655 10.587261 9.435015 30 C 10.305334 11.424045 11.462455 10.392215 9.154394 31 C 8.942276 10.082099 10.176095 9.154755 7.887680 32 H 8.048592 8.503670 8.213351 7.426285 6.909865 33 H 9.088996 10.063248 10.127722 9.233050 8.166773 34 H 5.156328 6.042661 5.873924 4.757777 3.575247 35 H 6.798045 8.069634 8.394678 7.545858 6.169777 36 H 2.924927 4.245393 5.261080 5.279694 4.283393 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328000 9.131629 8.763891 7.502362 6.511045 42 H 11.934466 12.946255 12.797316 11.611570 10.479526 43 H 11.012972 12.183732 12.307883 11.286812 10.016986 44 H 7.009419 8.170167 8.489764 7.732989 6.498209 45 H 5.364027 6.455472 6.741301 6.028954 4.846419 46 H 6.425895 7.411581 7.280918 6.125754 4.894322 47 H 6.780953 7.934583 8.076235 7.110915 5.798647 48 H 7.825972 8.926852 8.916371 7.805767 6.523893 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535153 5.465439 6.248015 7.018890 7.073662 33 H 3.043408 3.535443 3.903479 3.882124 3.429780 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742729 4.021995 4.969540 5.021414 4.065668 36 H 7.287436 8.326980 9.605651 10.008368 9.166583 37 H 8.326508 9.166671 10.530568 11.147742 10.474230 38 H 10.060921 10.677048 12.063175 12.864124 12.365044 39 H 8.193331 8.272448 9.574438 10.688394 10.633596 40 H 5.932071 6.200083 7.551046 8.542411 8.354880 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968058 4.034071 45 H 3.457216 4.471216 5.688317 6.113555 5.417249 46 H 3.347722 3.694726 4.801088 5.517411 5.290675 47 H 4.007778 4.731275 5.657182 5.990696 5.435998 48 H 2.667942 3.178243 3.939111 4.281689 3.911767 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972794 4.165044 0.000000 34 H 4.434555 4.961674 4.921672 0.000000 35 H 2.796332 7.125310 4.721916 3.516439 0.000000 36 H 7.805328 8.858822 8.519189 5.287650 5.201736 37 H 9.092670 8.513476 9.254285 5.685269 6.805135 38 H 11.009525 9.271905 10.903594 7.066630 8.938738 39 H 9.468727 7.461910 9.518707 5.038190 8.088743 40 H 7.144409 6.516417 7.579719 2.784618 5.628430 41 H 3.371823 5.125745 4.123392 3.185479 4.516187 42 H 3.388289 7.777626 4.644128 6.937030 6.028219 43 H 2.134511 7.867172 3.944000 6.556891 4.533767 44 H 2.798982 5.164917 2.695688 3.630444 2.580868 45 H 4.098876 4.603512 3.799220 2.525211 3.094384 46 H 4.288912 7.318325 6.175776 2.625872 3.062902 47 H 4.442383 8.544991 6.759652 3.896194 2.514972 48 H 3.112258 7.776637 5.646743 3.726837 2.483874 36 37 38 39 40 36 H 0.000000 37 H 2.305030 0.000000 38 H 4.709317 2.464332 0.000000 39 H 6.294087 4.960020 4.302056 0.000000 40 H 4.753304 4.298054 4.959663 2.479337 0.000000 41 H 8.258020 8.867437 10.173451 7.452346 5.538423 42 H 11.070576 12.230831 13.938198 11.673732 9.567606 43 H 9.655052 11.096126 13.091486 11.582478 9.261813 44 H 5.956366 7.008660 8.972697 8.261507 6.070600 45 H 4.828831 5.473557 7.276868 6.600896 4.538067 46 H 5.804523 6.861501 8.438856 6.353906 4.009581 47 H 5.388514 6.969312 8.867982 7.527669 5.133026 48 H 6.710695 8.105679 9.918602 8.071361 5.681019 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965337 4.505838 0.000000 45 H 4.552383 7.168954 6.066296 1.778141 0.000000 46 H 3.523209 6.480510 6.127467 4.755514 4.377110 47 H 4.896288 6.911279 6.020666 4.916136 4.848292 48 H 3.518200 5.184329 4.622909 4.442627 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992740306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000015 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2377 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000003055 -0.000001216 2 9 -0.000001123 -0.000001290 -0.000000349 3 9 0.000000924 0.000003031 0.000001070 4 8 0.000000393 0.000001130 0.000000130 5 7 -0.000002241 0.000000598 0.000000837 6 7 -0.000002007 0.000001332 0.000001247 7 7 -0.000003082 0.000001859 0.000001527 8 7 0.000000759 -0.000000927 -0.000000710 9 7 0.000001452 0.000001128 0.000000283 10 6 -0.000002650 0.000002631 0.000001948 11 6 -0.000002406 0.000001616 0.000001233 12 6 -0.000001407 0.000000126 0.000000393 13 6 0.000000096 -0.000000483 0.000000074 14 6 0.000000380 -0.000001065 -0.000000599 15 6 0.000001748 -0.000000990 -0.000001056 16 6 0.000000336 -0.000001415 -0.000000961 17 6 0.000000290 -0.000002729 -0.000001253 18 6 0.000000352 -0.000001625 -0.000000387 19 6 0.000000707 0.000000970 -0.000000354 20 6 0.000000523 -0.000000918 -0.000000754 21 6 0.000000183 -0.000001553 -0.000000550 22 6 0.000000131 -0.000000896 -0.000000444 23 6 0.000001263 0.000000015 -0.000000140 24 6 0.000001448 0.000000746 -0.000000130 25 6 0.000001293 0.000000164 -0.000000268 26 6 0.000000225 0.000000451 0.000000153 27 6 0.000000313 0.000001582 0.000000646 28 6 0.000000905 0.000001862 0.000000366 29 6 0.000000041 0.000001227 0.000000630 30 6 -0.000000547 0.000000198 0.000000173 31 6 -0.000000352 -0.000000267 -0.000000089 32 1 -0.000002899 0.000002944 0.000002111 33 1 -0.000002621 0.000000783 0.000001213 34 1 0.000000546 0.000000543 0.000000156 35 1 0.000000206 -0.000001858 -0.000000694 36 1 -0.000000059 -0.000003394 -0.000001451 37 1 -0.000000306 -0.000002429 -0.000000872 38 1 -0.000000046 -0.000001373 -0.000000583 39 1 0.000001881 0.000001601 0.000000084 40 1 0.000001629 0.000000559 -0.000000221 41 1 0.000000902 0.000002073 0.000000642 42 1 0.000000183 0.000001602 0.000000574 43 1 -0.000000807 -0.000000415 0.000000040 44 1 -0.000001825 -0.000001015 0.000000317 45 1 -0.000001551 -0.000000651 0.000000175 46 1 0.000002364 -0.000000198 -0.000000734 47 1 0.000002436 -0.000001619 -0.000001382 48 1 0.000001995 -0.000000608 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 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 0.000000341 RMS 0.000000088 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 3.73D-11 DEPred=-3.03D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.21452458D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114452D-03 Quartic linear search produced a step of -0.79000. Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71781 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A60 2.08671 -0.00000 0.00000 -0.00000 0.00000 2.08671 A61 2.09357 0.00000 0.00000 -0.00000 0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 -0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 -0.00000 0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 -0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 -0.00000 0.00000 2.07859 A82 2.05541 -0.00000 -0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 -0.00000 0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D2 3.12099 -0.00000 -0.00001 0.00000 -0.00000 3.12099 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 -0.00000 -0.00000 -0.00000 -3.11246 D5 1.23395 0.00000 -0.00000 0.00000 -0.00000 1.23395 D6 -0.88609 -0.00000 -0.00000 0.00000 -0.00000 -0.88609 D7 -2.98415 0.00000 -0.00000 0.00000 -0.00000 -2.98416 D8 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D9 3.08453 -0.00000 -0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D11 -3.14063 -0.00000 -0.00000 0.00000 0.00000 -3.14063 D12 -3.07900 0.00000 0.00000 0.00000 0.00000 -3.07900 D13 0.07113 -0.00000 0.00000 0.00000 0.00000 0.07113 D14 -1.57311 -0.00000 -0.00001 -0.00000 -0.00001 -1.57312 D15 2.57188 -0.00000 -0.00001 -0.00000 -0.00001 2.57187 D16 0.51914 -0.00000 -0.00001 -0.00000 -0.00001 0.51913 D17 1.49141 -0.00000 -0.00001 -0.00000 -0.00001 1.49140 D18 -0.64678 -0.00000 -0.00001 -0.00000 -0.00001 -0.64679 D19 -2.69952 -0.00000 -0.00001 -0.00000 -0.00001 -2.69953 D20 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D21 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D23 -3.13585 0.00000 -0.00000 0.00000 0.00000 -3.13585 D24 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D25 3.13778 -0.00000 -0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12768 0.00000 0.00001 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0.00000 -0.00000 -3.13240 D82 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D83 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D84 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D85 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D86 3.13928 0.00000 0.00000 -0.00000 0.00000 3.13928 D87 -3.11641 -0.00000 -0.00000 -0.00000 -0.00000 -3.11641 D88 0.01593 -0.00000 -0.00000 -0.00000 -0.00000 0.01593 D89 3.13879 -0.00000 0.00000 0.00000 0.00000 3.13880 D90 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00101 D91 0.00641 -0.00000 -0.00000 0.00000 -0.00000 0.00641 D92 -3.13137 -0.00000 -0.00000 -0.00000 -0.00000 -3.13137 D93 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D94 0.00290 -0.00000 -0.00000 0.00000 -0.00000 0.00290 D95 -0.00438 -0.00000 -0.00000 0.00000 0.00000 -0.00438 D96 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D97 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.545714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.946491 6.664016 2 9 0 -2.012782 10.802636 2.890066 3 9 0 2.348984 9.531851 -0.058556 4 8 0 1.107078 8.410634 4.440555 5 7 0 1.134661 11.169473 5.058024 6 7 0 2.181906 10.899855 5.862991 7 7 0 2.704188 12.552621 4.414241 8 7 0 -0.482830 7.355918 6.490464 9 7 0 3.712410 4.226370 12.040529 10 6 0 3.095875 11.753422 5.441933 11 6 0 1.464744 12.150880 4.199222 12 6 0 -0.086662 10.392499 5.137517 13 6 0 -0.045098 9.172601 4.181971 14 6 0 -1.330101 8.307378 4.365556 15 6 0 -1.303044 7.078781 3.446437 16 6 0 -1.462956 7.860285 5.798195 17 6 0 -2.194785 7.255430 8.035227 18 6 0 -0.875934 7.013134 7.769417 19 6 0 2.938023 4.699526 11.321376 20 6 0 0.107562 6.424896 8.696864 21 6 0 -0.142901 6.372997 10.074333 22 6 0 0.779658 5.805101 10.938672 23 6 0 1.975815 5.286795 10.428240 24 6 0 2.242437 5.340852 9.055912 25 6 0 1.310269 5.907834 8.199581 26 6 0 0.060304 9.664761 2.743496 27 6 0 1.174488 9.354234 1.964876 28 6 0 1.264604 9.844102 0.671036 29 6 0 0.284938 10.642507 0.103250 30 6 0 -0.831514 10.958381 0.871058 31 6 0 -0.921438 10.467669 2.162815 32 1 0 4.075747 11.805711 5.894779 33 1 0 0.778487 12.534904 3.456758 34 1 0 0.975847 7.977028 5.303244 35 1 0 -2.195569 8.927423 4.118251 36 1 0 -2.751339 7.050672 8.937688 37 1 0 -1.056962 6.793849 10.479179 38 1 0 0.584539 5.768042 12.004340 39 1 0 3.171492 4.937995 8.668716 40 1 0 1.505930 5.947254 7.134311 41 1 0 1.965217 8.737794 2.372434 42 1 0 0.398075 11.004592 -0.911449 43 1 0 -1.631131 11.579059 0.484338 44 1 0 -0.934597 11.038097 4.903025 45 1 0 -0.171760 10.052248 6.171082 46 1 0 -0.414842 6.478786 3.655053 47 1 0 -2.190667 6.464213 3.610628 48 1 0 -1.282600 7.385429 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827361 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455153 3.839402 5.507792 2.827228 0.000000 6 N 5.986265 5.142289 6.079808 3.061829 1.348105 7 N 7.641753 5.256934 5.408986 4.439314 2.188829 8 N 2.555538 5.213778 7.459459 2.800422 4.383077 9 N 9.343929 12.639465 13.281375 9.058445 10.178745 10 C 7.259320 5.789162 5.979013 4.016503 2.082005 11 C 6.584690 3.952827 5.076403 3.765050 1.345234 12 C 4.072740 2.988175 5.802781 2.416311 1.449702 13 C 4.022286 2.863182 4.882905 1.405336 2.479274 14 C 2.842522 2.978160 5.882837 2.440518 3.840071 15 C 3.723119 3.831498 5.624930 2.927591 5.027263 16 C 1.734242 4.173362 7.185161 2.958233 4.271555 17 C 1.717015 6.252078 9.557053 5.015821 5.938744 18 C 2.539577 6.281784 8.832961 4.119061 5.354371 19 C 8.188857 11.525858 12.377446 8.029345 9.183785 20 C 3.984578 7.574917 9.556910 4.801912 6.066885 21 C 4.696790 8.644759 10.902444 6.119957 7.057032 22 C 6.071795 9.876899 11.717102 7.008676 7.967719 23 C 6.755482 10.156647 11.319569 6.809218 8.009536 24 C 6.293523 9.271226 10.032415 5.658102 7.154237 25 C 4.977550 7.949384 9.077954 4.520572 6.130666 26 C 5.240617 2.369373 3.620390 2.355542 2.962336 27 C 6.417439 3.621123 2.346331 2.650266 3.586675 28 C 7.575648 4.072363 1.343759 4.035953 4.584665 29 C 7.801415 3.615453 2.349474 4.946654 5.054652 30 C 6.868305 2.344365 3.607594 4.794837 4.630452 31 C 5.548481 1.353561 4.062746 3.678909 3.619711 32 H 8.064185 6.863283 6.602602 4.738598 3.123292 33 H 6.733477 3.333628 4.882851 4.252697 2.134318 34 H 4.167512 4.768584 5.749077 0.974407 3.205785 35 H 2.834130 2.249060 6.201937 3.358337 4.123153 36 H 2.452944 7.155168 10.634940 6.079563 6.864205 37 H 4.417864 8.635890 11.407935 6.615288 7.303302 38 H 6.771311 10.731412 12.759035 8.029146 8.816428 39 H 7.120635 9.729518 9.896732 5.847938 7.484457 40 H 4.918395 7.346406 8.080681 3.672008 5.632085 41 H 6.582736 4.511761 2.586023 2.262865 3.716891 42 H 8.833874 4.506055 2.588907 5.989595 6.017005 43 H 7.290965 2.556563 4.508561 5.760934 5.360594 44 H 4.095614 2.295633 6.137424 3.359446 2.079209 45 H 3.531138 3.836340 6.740427 2.706482 2.047883 46 H 4.207349 4.672719 5.545343 2.581723 5.135351 47 H 3.480951 4.401450 6.594069 3.918221 5.940726 48 H 4.619046 3.528787 4.881752 3.306441 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439993 0.000000 9 N 9.221704 11.335927 7.628718 0.000000 10 C 1.319547 1.359518 5.765812 10.028863 0.000000 11 C 2.201706 1.320549 5.659902 11.372597 2.088753 12 C 2.435184 3.602513 3.347870 10.005282 3.474669 13 C 3.281582 4.363148 2.970031 10.017035 4.256037 14 C 4.614915 5.856615 2.477575 10.049217 5.711661 15 C 5.708346 6.852552 3.164752 10.351301 6.721961 16 C 4.746388 6.426385 1.301641 8.885746 6.005528 17 C 6.095561 8.072899 2.308068 7.753232 7.412704 18 C 5.300136 7.400026 1.381214 6.860128 6.607781 19 C 8.295165 10.461085 6.488171 1.157900 9.184237 20 C 5.688497 7.914060 2.466488 5.385958 6.922267 21 C 6.605496 8.850441 3.731729 4.830876 7.803702 22 C 7.327030 9.581286 4.877034 3.508207 8.423866 23 C 7.238123 9.459965 5.082547 2.596101 8.242273 24 C 6.411001 8.588826 4.250776 3.508679 7.410145 25 C 5.580294 7.773352 2.869361 4.832234 6.705513 26 C 3.969622 4.256906 4.434582 11.373161 4.567139 27 C 4.312671 4.309181 5.217367 11.586838 4.640878 28 C 5.377030 4.839427 6.565846 12.915728 5.455319 29 C 6.069541 5.299618 7.224102 13.979021 6.134903 30 C 5.831253 5.253278 6.684089 13.810297 6.078599 31 C 4.848590 4.749854 5.348263 12.569630 5.342713 32 H 2.099577 2.151986 6.398135 9.764665 1.080719 33 H 3.230004 2.150677 6.133204 12.301251 3.149908 34 H 3.211045 4.971271 1.980659 8.182128 4.333001 35 H 5.108512 6.102236 3.321219 10.943793 6.143109 36 H 6.971863 8.971945 3.350852 7.706125 8.278048 37 H 6.975582 9.170233 4.068832 5.637081 8.198614 38 H 8.161082 10.398703 5.836390 3.487354 9.230209 39 H 6.662969 8.735071 4.893384 3.488284 7.541080 40 H 5.157660 7.243306 2.520722 5.648095 6.253291 41 H 4.111624 4.389528 4.986049 10.810998 4.449070 42 H 7.006144 6.006457 8.299225 14.989424 6.942934 43 H 6.628006 5.931859 7.431491 14.702415 6.852207 44 H 3.263929 3.971580 4.035158 10.905882 4.128779 45 H 2.520535 4.196359 2.732941 9.136633 3.755408 46 H 5.582467 6.869948 2.968761 9.613730 6.583301 47 H 6.623250 7.853286 3.464866 10.531737 7.699151 48 H 6.029785 6.830703 4.169723 11.309421 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956820 2.518863 1.506650 2.483362 17 C 7.216129 4.762573 4.810850 3.914174 4.677970 18 C 6.679932 4.355451 4.268882 3.669823 4.344524 19 C 10.412411 8.933015 8.937478 8.922831 9.255386 20 C 7.406593 5.333717 5.287480 4.936683 5.475797 21 C 8.395557 6.366452 6.524360 6.143404 6.765580 22 C 9.282157 7.446350 7.594293 7.342910 7.879943 23 C 9.283185 7.636345 7.628857 7.537184 7.918820 24 C 8.400519 6.804238 6.608359 6.600208 6.859813 25 C 7.416357 5.607127 5.351347 5.237281 5.549135 26 C 3.205055 2.506499 1.523988 2.531164 3.006682 27 C 3.591348 3.568493 2.536906 3.623829 3.675714 28 C 4.220116 4.698522 3.806954 4.769014 4.684300 29 C 4.521518 5.054151 4.348047 5.121370 5.137969 30 C 4.215630 4.367803 3.843125 4.414513 4.680408 31 C 3.560059 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536851 4.810825 5.839706 34 H 4.344988 2.644029 1.931056 2.511133 3.073748 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138829 5.719231 5.868830 4.950113 5.679101 37 H 8.631028 6.513456 6.807140 6.304106 7.042812 38 H 10.121030 8.305984 8.554351 8.274363 8.861078 39 H 8.655349 7.268875 6.957674 7.080556 7.202544 40 H 6.863047 5.126766 4.639489 4.612944 4.771907 41 H 3.903432 3.820201 2.739498 3.875166 3.819337 42 H 5.345159 6.099149 5.430978 6.173195 6.107124 43 H 4.869475 5.044342 4.688180 5.085113 5.397608 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765185 4.188675 46 H 6.000135 4.197922 2.769656 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787993 4.239839 2.811938 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487210 3.722257 1.400410 26 C 3.861040 6.236402 5.759127 10.320603 6.778019 27 C 4.886954 7.253009 6.586173 10.598134 7.418828 28 C 6.137008 8.538144 7.936201 11.945574 8.800206 29 C 6.574822 8.974273 8.560963 12.969358 9.574440 30 C 5.854365 8.178978 7.946968 12.751150 9.092722 31 C 4.506404 6.813598 6.585580 11.491134 7.752203 32 H 6.800952 8.037795 7.141583 9.013337 7.249231 33 H 5.688449 7.594443 7.199033 11.309684 8.077193 34 H 2.491257 4.247039 3.231129 7.128118 3.831408 35 H 2.120782 4.258904 4.328620 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735068 2.724640 4.588616 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027190 2.685653 4.597742 2.150615 41 H 4.925264 7.181242 6.338297 9.865978 6.985613 42 H 7.639988 10.041023 9.639101 13.994542 10.647896 43 H 6.488038 8.719369 8.630780 13.625217 9.850585 44 H 3.343498 5.070240 4.941656 9.816817 6.063079 45 H 2.571174 3.922991 3.505246 8.052821 4.428914 46 H 2.756835 4.791378 4.174462 8.554530 5.069090 47 H 2.695186 4.494788 4.396062 9.427259 5.581505 48 H 3.437664 5.711770 5.399374 10.229839 6.521312 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087098 9.049368 7.956412 6.741348 27 C 8.739942 9.658222 9.424156 8.217697 7.125143 28 C 10.121840 11.044141 10.792493 9.567736 8.495604 29 C 10.855149 11.876516 11.753644 10.587233 9.434989 30 C 10.305349 11.424055 11.462448 10.392191 9.154371 31 C 8.942292 10.082110 10.176089 9.154734 7.887659 32 H 8.048605 8.503669 8.213298 7.426183 6.909772 33 H 9.089024 10.063264 10.127697 9.232988 8.166714 34 H 5.156336 6.042665 5.873915 4.757750 3.575216 35 H 6.798048 8.069636 8.394676 7.545852 6.169771 36 H 2.924920 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131630 8.763876 7.502329 6.511012 42 H 11.934477 12.946261 12.797305 11.611542 10.479500 43 H 11.012988 12.183743 12.307877 11.286790 10.016966 44 H 7.009448 8.170187 8.489757 7.732956 6.498177 45 H 5.364056 6.455492 6.741293 6.028918 4.846379 46 H 6.425909 7.411599 7.280944 6.125790 4.894357 47 H 6.780940 7.934576 8.076244 7.110940 5.798672 48 H 7.825978 8.926863 8.916390 7.805794 6.523918 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535164 5.465454 6.248034 7.018910 7.073681 33 H 3.043395 3.535419 3.903457 3.882110 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065674 36 H 7.287442 8.326982 9.605654 10.008374 9.166594 37 H 8.326536 9.166695 10.530592 11.147770 10.474261 38 H 10.060938 10.677062 12.063189 12.864141 12.365063 39 H 8.193292 8.272404 9.574393 10.688352 10.633559 40 H 5.932027 6.200034 7.550999 8.542368 8.354841 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417250 46 H 3.347706 3.694708 4.801067 5.517388 5.290654 47 H 4.007779 4.731278 5.657185 5.990698 5.435999 48 H 2.667945 3.178255 3.939117 4.281686 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972793 4.165045 0.000000 34 H 4.434555 4.961664 4.921656 0.000000 35 H 2.796337 7.125308 4.721917 3.516439 0.000000 36 H 7.805339 8.858826 8.519217 5.287649 5.201735 37 H 9.092702 8.513530 9.254349 5.685290 6.805143 38 H 11.009545 9.271932 10.903632 7.066642 8.938741 39 H 9.468692 7.461765 9.518614 5.038153 8.088734 40 H 7.144371 6.516281 7.579624 2.784560 5.628421 41 H 3.371822 5.125756 4.123365 3.185477 4.516191 42 H 3.388288 7.777648 4.644115 6.937029 6.028226 43 H 2.134511 7.867192 3.944006 6.556891 4.533772 44 H 2.798985 5.164916 2.695696 3.630443 2.580865 45 H 4.098877 4.603509 3.799224 2.525209 3.094374 46 H 4.288893 7.318326 6.175753 2.625887 3.062902 47 H 4.442382 8.544992 6.759648 3.896199 2.514977 48 H 3.112247 7.776657 5.646732 3.726858 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294099 4.960020 4.302056 0.000000 40 H 4.753318 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867457 10.173461 7.452298 5.538369 42 H 11.070582 12.230858 13.938215 11.673689 9.567563 43 H 9.655065 11.096159 13.091507 11.582442 9.261777 44 H 5.956393 7.008716 8.972732 8.261455 6.070543 45 H 4.828851 5.473614 7.276903 6.600841 4.537998 46 H 5.804525 6.861507 8.438869 6.353948 4.009629 47 H 5.388493 6.969285 8.867966 7.527705 5.133070 48 H 6.710685 8.105679 9.918609 8.071395 5.681053 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505840 0.000000 45 H 4.552382 7.168954 6.066297 1.778141 0.000000 46 H 3.523195 6.480486 6.127445 4.755513 4.377114 47 H 4.896290 6.911281 6.020666 4.916138 4.848289 48 H 3.518220 5.184325 4.622892 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995294145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= -0.000001 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3118 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000143 -0.000002989 -0.000001267 2 9 -0.000001018 -0.000001303 -0.000000260 3 9 0.000001124 0.000002979 0.000000901 4 8 0.000000470 0.000000878 0.000000161 5 7 -0.000002084 0.000000779 0.000000960 6 7 -0.000002049 0.000001282 0.000001105 7 7 -0.000002876 0.000002222 0.000001922 8 7 0.000000577 -0.000000775 -0.000000612 9 7 0.000001279 0.000001237 0.000000166 10 6 -0.000002715 0.000002398 0.000001636 11 6 -0.000002595 0.000001244 0.000001308 12 6 -0.000001549 -0.000000327 0.000000365 13 6 -0.000000099 0.000000068 -0.000000007 14 6 0.000000522 -0.000001139 -0.000000582 15 6 0.000001954 -0.000000820 -0.000000911 16 6 0.000000513 -0.000001573 -0.000000823 17 6 0.000000039 -0.000002848 -0.000001256 18 6 0.000000376 -0.000001533 -0.000000677 19 6 0.000000960 0.000000832 -0.000000191 20 6 0.000000661 -0.000001004 -0.000000581 21 6 0.000000210 -0.000001482 -0.000000583 22 6 0.000000505 -0.000001056 -0.000000564 23 6 0.000000991 0.000000145 -0.000000140 24 6 0.000001399 0.000000721 0.000000097 25 6 0.000001238 0.000000072 -0.000000312 26 6 -0.000000020 0.000000420 0.000000227 27 6 0.000000527 0.000001525 0.000000504 28 6 0.000000502 0.000001951 0.000000695 29 6 0.000000123 0.000001248 0.000000473 30 6 -0.000000414 0.000000153 0.000000187 31 6 -0.000000393 -0.000000241 0.000000006 32 1 -0.000002894 0.000002984 0.000002073 33 1 -0.000002663 0.000000869 0.000001109 34 1 0.000000493 0.000000566 0.000000097 35 1 0.000000110 -0.000001821 -0.000000797 36 1 0.000000011 -0.000003428 -0.000001456 37 1 -0.000000328 -0.000002363 -0.000000911 38 1 -0.000000005 -0.000001361 -0.000000619 39 1 0.000001831 0.000001604 0.000000115 40 1 0.000001553 0.000000583 -0.000000236 41 1 0.000000900 0.000002084 0.000000607 42 1 0.000000152 0.000001587 0.000000629 43 1 -0.000000793 -0.000000427 0.000000047 44 1 -0.000001869 -0.000000924 0.000000154 45 1 -0.000001485 -0.000000549 0.000000199 46 1 0.000002322 -0.000000209 -0.000000729 47 1 0.000002331 -0.000001651 -0.000001406 48 1 0.000002032 -0.000000608 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003428 RMS 0.000001286 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 0.000000063 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= -2.55D-11 DEPred=-3.55D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.31550639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -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 0.000025 0.000004 NO Predicted change in Energy=-2.110822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.946440 6.663994 2 9 0 -2.012772 10.802654 2.890087 3 9 0 2.348969 9.531855 -0.058567 4 8 0 1.107077 8.410615 4.440541 5 7 0 1.134677 11.169457 5.058022 6 7 0 2.181939 10.899823 5.862961 7 7 0 2.704189 12.552622 4.414238 8 7 0 -0.482829 7.355921 6.490465 9 7 0 3.712412 4.226421 12.040558 10 6 0 3.095898 11.753401 5.441904 11 6 0 1.464742 12.150883 4.199235 12 6 0 -0.086645 10.392483 5.137526 13 6 0 -0.045095 9.172592 4.181969 14 6 0 -1.330102 8.307377 4.365554 15 6 0 -1.303054 7.078785 3.446426 16 6 0 -1.462957 7.860274 5.798189 17 6 0 -2.194799 7.255380 8.035207 18 6 0 -0.875940 7.013117 7.769411 19 6 0 2.938024 4.699565 11.321398 20 6 0 0.107558 6.424893 8.696864 21 6 0 -0.142908 6.373004 10.074333 22 6 0 0.779653 5.805121 10.938679 23 6 0 1.975814 5.286819 10.428255 24 6 0 2.242439 5.340866 9.055927 25 6 0 1.310269 5.907834 8.199589 26 6 0 0.060304 9.664763 2.743498 27 6 0 1.174482 9.354234 1.964870 28 6 0 1.264595 9.844111 0.671033 29 6 0 0.284932 10.642527 0.103257 30 6 0 -0.831512 10.958405 0.871074 31 6 0 -0.921434 10.467684 2.162828 32 1 0 4.075779 11.805682 5.894732 33 1 0 0.778469 12.534922 3.456793 34 1 0 0.975852 7.977014 5.303233 35 1 0 -2.195567 8.927429 4.118255 36 1 0 -2.751359 7.050600 8.937660 37 1 0 -1.056972 6.793855 10.479173 38 1 0 0.584532 5.768071 12.004347 39 1 0 3.171498 4.938012 8.668737 40 1 0 1.505933 5.947247 7.134319 41 1 0 1.965208 8.737783 2.372419 42 1 0 0.398067 11.004619 -0.911439 43 1 0 -1.631127 11.579092 0.484363 44 1 0 -0.934582 11.038084 4.903049 45 1 0 -0.171730 10.052225 6.171088 46 1 0 -0.414859 6.478780 3.655041 47 1 0 -2.190684 6.464226 3.610610 48 1 0 -1.282604 7.385440 2.398258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827374 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661103 4.226017 4.800151 0.000000 5 N 5.455190 3.839391 5.507788 2.827234 0.000000 6 N 5.986315 5.142278 6.079781 3.061824 1.348105 7 N 7.641790 5.256914 5.408992 4.439333 2.188829 8 N 2.555538 5.213772 7.459463 2.800424 4.383067 9 N 9.343929 12.639450 13.281394 9.058450 10.178717 10 C 7.259367 5.789145 5.978992 4.016510 2.082005 11 C 6.584719 3.952808 5.076420 3.765071 1.345234 12 C 4.072771 2.988175 5.802782 2.416311 1.449703 13 C 4.022299 2.863183 4.882905 1.405336 2.479274 14 C 2.842520 2.978163 5.882836 2.440517 3.840071 15 C 3.723098 3.831503 5.624927 2.927588 5.027263 16 C 1.734243 4.173363 7.185162 2.958236 4.271562 17 C 1.717015 6.252084 9.557058 5.015833 5.938775 18 C 2.539577 6.281782 8.832967 4.119069 5.354379 19 C 8.188856 11.525845 12.377464 8.029350 9.183760 20 C 3.984578 7.574910 9.556920 4.801919 6.066881 21 C 4.696790 8.644744 10.902452 6.119963 7.057023 22 C 6.071795 9.876883 11.717113 7.008681 7.967702 23 C 6.755481 10.156635 11.319585 6.809224 8.009516 24 C 6.293523 9.271221 10.032434 5.658109 7.154219 25 C 4.977550 7.949382 9.077971 4.520580 6.130656 26 C 5.240624 2.369373 3.620390 2.355542 2.962330 27 C 6.417443 3.621123 2.346331 2.650265 3.586671 28 C 7.575651 4.072362 1.343759 4.035952 4.584658 29 C 7.801419 3.615453 2.349474 4.946654 5.054642 30 C 6.868311 2.344365 3.607594 4.794836 4.630440 31 C 5.548490 1.353561 4.062746 3.678909 3.619700 32 H 8.064237 6.863265 6.602570 4.738602 3.123291 33 H 6.733495 3.333606 4.882892 4.252723 2.134318 34 H 4.167526 4.768584 5.749077 0.974407 3.205783 35 H 2.834131 2.249063 6.201934 3.358337 4.123152 36 H 2.452944 7.155177 10.634946 6.079577 6.864244 37 H 4.417864 8.635870 11.407938 6.615293 7.303294 38 H 6.771311 10.731392 12.759044 8.029151 8.816409 39 H 7.120635 9.729516 9.896756 5.847944 7.484438 40 H 4.918394 7.346412 8.080701 3.672017 5.632079 41 H 6.582740 4.511761 2.586023 2.262864 3.716891 42 H 8.833876 4.506055 2.588908 5.989594 6.016995 43 H 7.290972 2.556563 4.508560 5.760934 5.360581 44 H 4.095637 2.295634 6.137432 3.359447 2.079209 45 H 3.531184 3.836346 6.740424 2.706479 2.047883 46 H 4.207324 4.672727 5.545349 2.581722 5.135355 47 H 3.480920 4.401451 6.594063 3.918220 5.940726 48 H 4.619030 3.528795 4.881743 3.306431 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478168 6.439993 0.000000 9 N 9.221678 11.335912 7.628719 0.000000 10 C 1.319548 1.359518 5.765813 10.028846 0.000000 11 C 2.201705 1.320549 5.659896 11.372575 2.088753 12 C 2.435184 3.602513 3.347852 10.005249 3.474669 13 C 3.281576 4.363154 2.970027 10.017030 4.256036 14 C 4.614914 5.856618 2.477577 10.049221 5.711662 15 C 5.708341 6.852558 3.164767 10.351328 6.721960 16 C 4.746400 6.426395 1.301641 8.885747 6.005542 17 C 6.095609 8.072935 2.308068 7.753230 7.412752 18 C 5.300156 7.400042 1.381214 6.860128 6.607804 19 C 8.295143 10.461073 6.488172 1.157900 9.184224 20 C 5.688503 7.914067 2.466489 5.385958 6.922279 21 C 6.605502 8.850442 3.731727 4.830875 7.803713 22 C 7.327026 9.581281 4.877033 3.508206 8.423869 23 C 7.238108 9.459959 5.082548 2.596100 8.242267 24 C 6.410982 8.588825 4.250780 3.508679 7.410139 25 C 5.580286 7.773358 2.869366 4.832234 6.705516 26 C 3.969604 4.256903 4.434581 11.373161 4.567125 27 C 4.312648 4.309187 5.217369 11.586848 4.640863 28 C 5.377003 4.839426 6.565848 12.915740 5.455297 29 C 6.069516 5.299605 7.224103 13.979027 6.134877 30 C 5.831231 5.253258 6.684088 13.810294 6.078574 31 C 4.848573 4.749838 5.348260 12.569624 5.342693 32 H 2.099577 2.151986 6.398139 9.764652 1.080719 33 H 3.230004 2.150677 6.133196 12.301229 3.149908 34 H 3.211036 4.971283 1.980663 8.182130 4.333004 35 H 5.108512 6.102233 3.321218 10.943792 6.143108 36 H 6.971923 8.971990 3.350852 7.706121 8.278107 37 H 6.975595 9.170233 4.068826 5.637080 8.198628 38 H 8.161079 10.398694 5.836388 3.487353 9.230211 39 H 6.662942 8.735069 4.893389 3.488284 7.541067 40 H 5.157649 7.243317 2.520731 5.648095 6.253293 41 H 4.111603 4.389546 4.986054 10.811014 4.449062 42 H 7.006118 6.006442 8.299227 14.989432 6.942906 43 H 6.627986 5.931833 7.431489 14.702409 6.852180 44 H 3.263932 3.971576 4.035133 10.905840 4.128779 45 H 2.520540 4.196358 2.732918 9.136587 3.755410 46 H 5.582464 6.869964 2.968776 9.613760 6.583307 47 H 6.623250 7.853291 3.464889 10.531777 7.699154 48 H 6.029770 6.830701 4.169733 11.309445 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339180 1.550144 0.000000 14 C 4.755140 2.547507 1.559982 0.000000 15 C 5.826972 3.914085 2.550983 1.534589 0.000000 16 C 5.434832 2.956821 2.518864 1.506650 2.483361 17 C 7.216154 4.762592 4.810860 3.914174 4.677960 18 C 6.679939 4.355447 4.268884 3.669825 4.344529 19 C 10.412392 8.932985 8.937472 8.922834 9.255410 20 C 7.406591 5.333702 5.287479 4.936685 5.475811 21 C 8.395547 6.366431 6.524356 6.143402 6.765591 22 C 9.282142 7.446324 7.594288 7.342910 7.879959 23 C 9.283171 7.636318 7.628853 7.537188 7.918842 24 C 8.400512 6.804214 6.608358 6.600215 6.859839 25 C 7.416357 5.607109 5.351348 5.237288 5.549157 26 C 3.205060 2.506499 1.523988 2.531164 3.006682 27 C 3.591363 3.568493 2.536906 3.623828 3.675712 28 C 4.220126 4.698523 3.806954 4.769013 4.684299 29 C 4.521518 5.054152 4.348048 5.121370 5.137970 30 C 4.215619 4.367803 3.843125 4.414514 4.680410 31 C 3.560049 3.090527 2.553853 3.112224 3.643885 32 H 3.132314 4.460524 5.181536 6.618163 7.567669 33 H 1.081516 2.857155 3.536863 4.810827 5.839716 34 H 4.344998 2.644021 1.931055 2.511136 3.073754 35 H 4.878020 2.762761 2.165340 1.093001 2.159957 36 H 8.138861 5.719257 5.868842 4.950113 5.679087 37 H 8.631015 6.513436 6.807133 6.304101 7.042817 38 H 10.121010 8.305956 8.554343 8.274362 8.861093 39 H 8.655344 7.268851 6.957674 7.080565 7.202573 40 H 6.863054 5.126754 4.639494 4.612956 4.771932 41 H 3.903457 3.820202 2.739498 3.875164 3.819333 42 H 5.345158 6.099150 5.430978 6.173195 6.107125 43 H 4.869458 5.044343 4.688180 5.085114 5.397612 44 H 2.736865 1.091228 2.188882 2.811067 4.234805 45 H 3.312191 1.091452 2.178620 2.765190 4.188678 46 H 6.000151 4.197923 2.769658 2.164778 1.091979 47 H 6.785772 4.710590 3.502179 2.169735 1.092029 48 H 5.787995 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024381 2.501949 3.721251 1.401016 22 C 5.973072 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195761 4.264043 1.438200 2.789858 24 C 5.539877 4.939263 3.765081 2.455090 2.421107 25 C 4.155662 3.758777 2.487210 3.722256 1.400410 26 C 3.861041 6.236409 5.759130 10.320602 6.778021 27 C 4.886955 7.253016 6.586178 10.598143 7.418835 28 C 6.137008 8.538149 7.936206 11.945584 8.800213 29 C 6.574823 8.974278 8.560967 12.969363 9.574444 30 C 5.854366 8.178982 7.946969 12.751147 9.092721 31 C 4.506405 6.813604 6.585581 11.491128 7.752201 32 H 6.800968 8.037851 7.141612 9.013329 7.249250 33 H 5.688450 7.594456 7.199033 11.309665 8.077186 34 H 2.491264 4.247054 3.231139 7.128120 3.831416 35 H 2.120782 4.258904 4.328619 9.803768 5.703572 36 H 3.488815 1.079868 2.209844 6.601413 2.936477 37 H 4.818058 2.735073 2.724640 4.588615 2.160761 38 H 6.861918 5.068613 4.649495 2.673397 3.405637 39 H 6.185292 5.879516 4.636443 2.673570 3.405780 40 H 3.776138 4.027186 2.685654 4.597742 2.150615 41 H 4.925265 7.181250 6.338305 9.865992 6.985624 42 H 7.639988 10.041027 9.639104 13.994549 10.647900 43 H 6.488038 8.719373 8.630780 13.625211 9.850583 44 H 3.343491 5.070248 4.941642 9.816777 6.063054 45 H 2.571180 3.923020 3.505242 8.052778 4.428892 46 H 2.756832 4.791363 4.174464 8.554558 5.069103 47 H 2.695188 4.494775 4.396073 9.427297 5.581527 48 H 3.437663 5.711761 5.399378 10.229861 6.521323 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038540 9.087095 9.049368 7.956416 6.741354 27 C 8.739945 9.658227 9.424165 8.217709 7.125154 28 C 10.121843 11.044146 10.792503 9.567750 8.495617 29 C 10.855148 11.876515 11.753649 10.587244 9.434999 30 C 10.305342 11.424048 11.462446 10.392196 9.154377 31 C 8.942283 10.082101 10.176085 9.154735 7.887662 32 H 8.048626 8.503681 8.213298 7.426180 6.909777 33 H 9.089005 10.063243 10.127681 9.232982 8.166714 34 H 5.156342 6.042670 5.873919 4.757755 3.575222 35 H 6.798042 8.069630 8.394675 7.545856 6.169775 36 H 2.924924 4.245391 5.261080 5.279697 4.283397 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328014 9.131641 8.763890 7.502345 6.511026 42 H 11.934476 12.946262 12.797312 11.611554 10.479511 43 H 11.012978 12.183733 12.307872 11.286793 10.016970 44 H 7.009415 8.170150 8.489721 7.732927 6.498153 45 H 5.364030 6.455459 6.741254 6.028881 4.846350 46 H 6.425921 7.411617 7.280970 6.125819 4.894381 47 H 6.780960 7.934603 8.076278 7.110977 5.798704 48 H 7.825987 8.926876 8.916410 7.805817 6.523937 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824421 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535147 5.465431 6.248003 7.018876 7.073650 33 H 3.043413 3.535454 3.903491 3.882130 3.429780 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065673 36 H 7.287451 8.326989 9.605660 10.008380 9.166600 37 H 8.326529 9.166694 10.530591 11.147763 10.474248 38 H 10.060932 10.677064 12.063191 12.864137 12.365053 39 H 8.193300 8.272419 9.574411 10.688367 10.633568 40 H 5.932038 6.200050 7.551016 8.542384 8.354854 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989536 4.916493 4.968066 4.034079 45 H 3.457216 4.471214 5.688317 6.113556 5.417253 46 H 3.347713 3.694715 4.801075 5.517397 5.290663 47 H 4.007777 4.731274 5.657181 5.990694 5.435996 48 H 2.667941 3.178246 3.939110 4.281684 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378832 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961665 4.921669 0.000000 35 H 2.796336 7.125307 4.721910 3.516441 0.000000 36 H 7.805347 8.858896 8.519236 5.287665 5.201736 37 H 9.092689 8.513557 9.254324 5.685296 6.805132 38 H 11.009533 9.271945 10.903604 7.066646 8.938733 39 H 9.468697 7.461751 9.518613 5.038156 8.088741 40 H 7.144381 6.516283 7.579635 2.784567 5.628430 41 H 3.371822 5.125739 4.123406 3.185478 4.516188 42 H 3.388289 7.777611 4.644134 6.937030 6.028223 43 H 2.134511 7.867160 3.943996 6.556891 4.533771 44 H 2.798989 5.164917 2.695686 3.630434 2.580863 45 H 4.098880 4.603512 3.799219 2.525196 3.094384 46 H 4.288902 7.318329 6.175775 2.625895 3.062902 47 H 4.442381 8.544995 6.759651 3.896210 2.514974 48 H 3.112250 7.776642 5.646741 3.726858 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305022 0.000000 38 H 4.709312 2.464331 0.000000 39 H 6.294092 4.960020 4.302056 0.000000 40 H 4.753310 4.298055 4.959663 2.479335 0.000000 41 H 8.258025 8.867463 10.173470 7.452316 5.538386 42 H 11.070587 12.230851 13.938212 11.673706 9.567580 43 H 9.655071 11.096143 13.091492 11.582450 9.261789 44 H 5.956408 7.008682 8.972691 8.261427 6.070527 45 H 4.828888 5.473593 7.276869 6.600803 4.537974 46 H 5.804505 6.861513 8.438887 6.353981 4.009657 47 H 5.388473 6.969298 8.867991 7.527747 5.133105 48 H 6.710673 8.105682 9.918621 8.071422 5.681075 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483777 5.965345 4.505846 0.000000 45 H 4.552378 7.168955 6.066301 1.778141 0.000000 46 H 3.523200 6.480494 6.127454 4.755512 4.377113 47 H 4.896287 6.911276 6.020664 4.916134 4.848295 48 H 3.518208 5.184323 4.622898 4.442624 4.751846 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991228326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000041 -0.000010 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2257 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2189 1138. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000077 -0.000003051 -0.000001305 2 9 -0.000000972 -0.000001348 -0.000000248 3 9 0.000001012 0.000003028 0.000001011 4 8 0.000000406 0.000000904 0.000000407 5 7 -0.000002243 0.000000866 0.000000705 6 7 -0.000001961 0.000001543 0.000001499 7 7 -0.000003220 0.000002011 0.000001546 8 7 0.000000764 -0.000001108 -0.000000630 9 7 0.000001358 0.000001145 0.000000186 10 6 -0.000002572 0.000002248 0.000001885 11 6 -0.000002538 0.000001442 0.000001213 12 6 -0.000001258 -0.000000284 0.000000204 13 6 -0.000000092 -0.000000008 0.000000071 14 6 0.000000588 -0.000001067 -0.000000638 15 6 0.000001907 -0.000000979 -0.000000926 16 6 0.000000137 -0.000001458 -0.000000874 17 6 0.000000324 -0.000002611 -0.000001170 18 6 0.000000475 -0.000001654 -0.000000612 19 6 0.000001006 0.000000843 -0.000000093 20 6 0.000000522 -0.000000921 -0.000000672 21 6 0.000000176 -0.000001516 -0.000000790 22 6 0.000000258 -0.000000919 -0.000000481 23 6 0.000001078 0.000000092 -0.000000166 24 6 0.000001362 0.000000751 -0.000000187 25 6 0.000001187 0.000000179 -0.000000226 26 6 0.000000113 0.000000423 0.000000107 27 6 0.000000466 0.000001573 0.000000513 28 6 0.000000688 0.000001872 0.000000564 29 6 0.000000120 0.000001236 0.000000534 30 6 -0.000000479 0.000000141 0.000000154 31 6 -0.000000530 -0.000000282 0.000000108 32 1 -0.000002859 0.000002994 0.000002141 33 1 -0.000002558 0.000000820 0.000001224 34 1 0.000000561 0.000000557 0.000000061 35 1 0.000000120 -0.000001824 -0.000000790 36 1 -0.000000006 -0.000003392 -0.000001415 37 1 -0.000000319 -0.000002378 -0.000000890 38 1 -0.000000014 -0.000001382 -0.000000568 39 1 0.000001873 0.000001587 0.000000121 40 1 0.000001570 0.000000576 -0.000000221 41 1 0.000000886 0.000002126 0.000000621 42 1 0.000000180 0.000001601 0.000000592 43 1 -0.000000822 -0.000000421 0.000000055 44 1 -0.000001865 -0.000000913 0.000000129 45 1 -0.000001597 -0.000000647 0.000000214 46 1 0.000002298 -0.000000173 -0.000000774 47 1 0.000002372 -0.000001631 -0.000001358 48 1 0.000002021 -0.000000590 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000070 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 3.46D-11 DEPred=-2.11D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.48800910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00636 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000029 0.000004 NO Predicted change in Energy=-2.692511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.946496 6.664018 2 9 0 -2.012781 10.802640 2.890067 3 9 0 2.348978 9.531841 -0.058559 4 8 0 1.107078 8.410638 4.440557 5 7 0 1.134663 11.169476 5.058023 6 7 0 2.181907 10.899859 5.862991 7 7 0 2.704196 12.552614 4.414231 8 7 0 -0.482831 7.355922 6.490467 9 7 0 3.712410 4.226367 12.040526 10 6 0 3.095880 11.753419 5.441928 11 6 0 1.464750 12.150878 4.199216 12 6 0 -0.086661 10.392503 5.137517 13 6 0 -0.045098 9.172604 4.181973 14 6 0 -1.330101 8.307382 4.365559 15 6 0 -1.303042 7.078782 3.446442 16 6 0 -1.462955 7.860291 5.798198 17 6 0 -2.194786 7.255432 8.035229 18 6 0 -0.875935 7.013136 7.769419 19 6 0 2.938023 4.699524 11.321374 20 6 0 0.107560 6.424896 8.696865 21 6 0 -0.142911 6.372976 10.074332 22 6 0 0.779648 5.805079 10.938670 23 6 0 1.975815 5.286793 10.428240 24 6 0 2.242446 5.340872 9.055914 25 6 0 1.310277 5.907854 8.199584 26 6 0 0.060303 9.664762 2.743497 27 6 0 1.174486 9.354232 1.964876 28 6 0 1.264600 9.844096 0.671034 29 6 0 0.284934 10.642501 0.103248 30 6 0 -0.831516 10.958379 0.871057 31 6 0 -0.921439 10.467670 2.162815 32 1 0 4.075752 11.805708 5.894775 33 1 0 0.778494 12.534901 3.456751 34 1 0 0.975847 7.977032 5.303246 35 1 0 -2.195569 8.927426 4.118252 36 1 0 -2.751341 7.050674 8.937689 37 1 0 -1.056981 6.793811 10.479177 38 1 0 0.584521 5.768003 12.004336 39 1 0 3.171508 4.938031 8.668720 40 1 0 1.505945 5.947290 7.134316 41 1 0 1.965214 8.737791 2.372434 42 1 0 0.398070 11.004584 -0.911452 43 1 0 -1.631133 11.579057 0.484337 44 1 0 -0.934595 11.038102 4.903025 45 1 0 -0.171759 10.052254 6.171082 46 1 0 -0.414842 6.478786 3.655061 47 1 0 -2.190667 6.464217 3.610631 48 1 0 -1.282595 7.385429 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827362 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455155 3.839401 5.507796 2.827226 0.000000 6 N 5.986266 5.142289 6.079814 3.061828 1.348105 7 N 7.641755 5.256934 5.408984 4.439306 2.188829 8 N 2.555538 5.213779 7.459458 2.800423 4.383078 9 N 9.343930 12.639465 13.281373 9.058444 10.178748 10 C 7.259321 5.789162 5.979016 4.016499 2.082005 11 C 6.584693 3.952827 5.076402 3.765045 1.345234 12 C 4.072741 2.988174 5.802783 2.416310 1.449702 13 C 4.022287 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440518 3.840072 15 C 3.723119 3.831500 5.624925 2.927591 5.027263 16 C 1.734242 4.173362 7.185160 2.958233 4.271556 17 C 1.717015 6.252079 9.557051 5.015822 5.938748 18 C 2.539577 6.281786 8.832960 4.119062 5.354375 19 C 8.188857 11.525859 12.377445 8.029344 9.183788 20 C 3.984578 7.574918 9.556909 4.801912 6.066890 21 C 4.696789 8.644767 10.902450 6.119964 7.057051 22 C 6.071795 9.876906 11.717107 7.008682 7.967735 23 C 6.755483 10.156648 11.319568 6.809218 8.009540 24 C 6.293524 9.271221 10.032407 5.658096 7.154226 25 C 4.977552 7.949378 9.077946 4.520564 6.130654 26 C 5.240616 2.369373 3.620390 2.355542 2.962337 27 C 6.417438 3.621123 2.346331 2.650266 3.586677 28 C 7.575647 4.072363 1.343759 4.035953 4.584668 29 C 7.801414 3.615453 2.349474 4.946654 5.054655 30 C 6.868305 2.344365 3.607595 4.794837 4.630454 31 C 5.548481 1.353561 4.062746 3.678909 3.619712 32 H 8.064186 6.863283 6.602605 4.738594 3.123292 33 H 6.733480 3.333628 4.882847 4.252692 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205785 35 H 2.834130 2.249062 6.201934 3.358338 4.123155 36 H 2.452943 7.155169 10.634939 6.079564 6.864210 37 H 4.417864 8.635904 11.407946 6.615301 7.303332 38 H 6.771310 10.731423 12.759044 8.029155 8.816452 39 H 7.120636 9.729508 9.896719 5.847925 7.484436 40 H 4.918397 7.346394 8.080666 3.671991 5.632057 41 H 6.582735 4.511761 2.586023 2.262866 3.716893 42 H 8.833872 4.506055 2.588907 5.989595 6.017008 43 H 7.290965 2.556563 4.508561 5.760934 5.360595 44 H 4.095616 2.295632 6.137426 3.359446 2.079209 45 H 3.531139 3.836339 6.740428 2.706482 2.047883 46 H 4.207346 4.672722 5.545342 2.581724 5.135351 47 H 3.480951 4.401451 6.594062 3.918221 5.940726 48 H 4.619047 3.528791 4.881744 3.306437 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478174 6.439992 0.000000 9 N 9.221707 11.335928 7.628717 0.000000 10 C 1.319547 1.359518 5.765812 10.028864 0.000000 11 C 2.201706 1.320549 5.659903 11.372598 2.088753 12 C 2.435184 3.602513 3.347872 10.005284 3.474669 13 C 3.281583 4.363144 2.970032 10.017035 4.256036 14 C 4.614915 5.856613 2.477575 10.049215 5.711659 15 C 5.708346 6.852547 3.164750 10.351296 6.721958 16 C 4.746388 6.426384 1.301641 8.885746 6.005527 17 C 6.095564 8.072904 2.308068 7.753232 7.412708 18 C 5.300140 7.400029 1.381214 6.860127 6.607784 19 C 8.295168 10.461086 6.488170 1.157901 9.184239 20 C 5.688501 7.914063 2.466488 5.385958 6.922270 21 C 6.605516 8.850462 3.731731 4.830875 7.803724 22 C 7.327048 9.581306 4.877036 3.508207 8.423886 23 C 7.238127 9.459968 5.082547 2.596100 8.242275 24 C 6.410988 8.588810 4.250774 3.508679 7.410129 25 C 5.580280 7.773335 2.869359 4.832233 6.705496 26 C 3.969623 4.256901 4.434582 11.373160 4.567138 27 C 4.312675 4.309177 5.217367 11.586837 4.640878 28 C 5.377035 4.839424 6.565845 12.915727 5.455321 29 C 6.069546 5.299617 7.224101 13.979020 6.134906 30 C 5.831256 5.253278 6.684089 13.810297 6.078601 31 C 4.848592 4.749852 5.348263 12.569630 5.342713 32 H 2.099577 2.151986 6.398134 9.764665 1.080719 33 H 3.230004 2.150677 6.133204 12.301252 3.149908 34 H 3.211045 4.971266 1.980659 8.182127 4.332998 35 H 5.108513 6.102237 3.321219 10.943793 6.143110 36 H 6.971867 8.971951 3.350852 7.706127 8.278053 37 H 6.975614 9.170268 4.068836 5.637080 8.198648 38 H 8.161109 10.398733 5.836392 3.487355 9.230239 39 H 6.662944 8.735040 4.893381 3.488283 7.541049 40 H 5.157628 7.243270 2.520718 5.648094 6.253255 41 H 4.111628 4.389523 4.986049 10.810997 4.449070 42 H 7.006149 6.006456 8.299224 14.989424 6.942937 43 H 6.628009 5.931859 7.431491 14.702415 6.852209 44 H 3.263929 3.971582 4.035160 10.905885 4.128780 45 H 2.520535 4.196360 2.732943 9.136636 3.755408 46 H 5.582467 6.869943 2.968757 9.613721 6.583298 47 H 6.623251 7.853282 3.464866 10.531734 7.699149 48 H 6.029783 6.830695 4.169720 11.309414 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547508 1.559983 0.000000 15 C 5.826963 3.914086 2.550984 1.534589 0.000000 16 C 5.434827 2.956821 2.518863 1.506650 2.483361 17 C 7.216133 4.762577 4.810851 3.914174 4.677968 18 C 6.679936 4.355455 4.268883 3.669823 4.344521 19 C 10.412413 8.933018 8.937478 8.922829 9.255380 20 C 7.406597 5.333721 5.287481 4.936682 5.475793 21 C 8.395577 6.366467 6.524368 6.143406 6.765574 22 C 9.282175 7.446363 7.594300 7.342911 7.879937 23 C 9.283188 7.636349 7.628857 7.537183 7.918815 24 C 8.400506 6.804231 6.608353 6.600205 6.859811 25 C 7.416344 5.607118 5.351340 5.237278 5.549133 26 C 3.205052 2.506499 1.523988 2.531164 3.006681 27 C 3.591345 3.568494 2.536906 3.623828 3.675711 28 C 4.220115 4.698524 3.806954 4.769012 4.684296 29 C 4.521518 5.054152 4.348047 5.121369 5.137967 30 C 4.215630 4.367804 3.843125 4.414512 4.680407 31 C 3.560059 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181538 6.618159 7.567667 33 H 1.081516 2.857155 3.536848 4.810824 5.839703 34 H 4.344985 2.644030 1.931056 2.511132 3.073746 35 H 4.878026 2.762761 2.165341 1.093001 2.159957 36 H 8.138835 5.719235 5.868831 4.950112 5.679098 37 H 8.631060 6.513481 6.807154 6.304111 7.042806 38 H 10.121056 8.306003 8.554361 8.274366 8.861071 39 H 8.655325 7.268860 6.957662 7.080551 7.202542 40 H 6.863017 5.126746 4.639474 4.612939 4.771908 41 H 3.903429 3.820203 2.739498 3.875164 3.819332 42 H 5.345159 6.099151 5.430978 6.173193 6.107122 43 H 4.869476 5.044343 4.688180 5.085112 5.397609 44 H 2.736873 1.091228 2.188882 2.811073 4.234809 45 H 3.312195 1.091452 2.178619 2.765185 4.188675 46 H 6.000133 4.197923 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239839 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774189 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861040 6.236403 5.759128 10.320602 6.778020 27 C 4.886953 7.253009 6.586173 10.598133 7.418828 28 C 6.137006 8.538143 7.936201 11.945573 8.800206 29 C 6.574821 8.974273 8.560963 12.969357 9.574441 30 C 5.854364 8.178978 7.946969 12.751149 9.092722 31 C 4.506403 6.813599 6.585581 11.491134 7.752204 32 H 6.800951 8.037798 7.141585 9.013338 7.249234 33 H 5.688449 7.594448 7.199037 11.309686 8.077197 34 H 2.491258 4.247040 3.231130 7.128117 3.831409 35 H 2.120782 4.258904 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735064 2.724641 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185285 5.879522 4.636443 2.673570 3.405780 40 H 3.776130 4.027194 2.685654 4.597741 2.150615 41 H 4.925262 7.181242 6.338297 9.865976 6.985613 42 H 7.639986 10.041023 9.639101 13.994541 10.647896 43 H 6.488037 8.719369 8.630781 13.625217 9.850586 44 H 3.343499 5.070244 4.941661 9.816820 6.063084 45 H 2.571174 3.922995 3.505251 8.052824 4.428919 46 H 2.756833 4.791372 4.174455 8.554521 5.069082 47 H 2.695187 4.494786 4.396061 9.427256 5.581502 48 H 3.437663 5.711768 5.399372 10.229833 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038550 9.087105 9.049368 7.956405 6.741341 27 C 8.739948 9.658228 9.424156 8.217690 7.125135 28 C 10.121846 11.044147 10.792493 9.567728 8.495596 29 C 10.855156 11.876522 11.753644 10.587227 9.434982 30 C 10.305356 11.424061 11.462449 10.392185 9.154364 31 C 8.942299 10.082117 10.176090 9.154728 7.887652 32 H 8.048627 8.503690 8.213300 7.426165 6.909753 33 H 9.089042 10.063281 10.127700 9.232976 8.166702 34 H 5.156343 6.042671 5.873915 4.757744 3.575208 35 H 6.798051 8.069638 8.394676 7.545850 6.169768 36 H 2.924917 4.245388 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328011 9.131636 8.763875 7.502322 6.511004 42 H 11.934484 12.946268 12.797305 11.611535 10.479492 43 H 11.012996 12.183750 12.307878 11.286785 10.016960 44 H 7.009464 8.170201 8.489761 7.732950 6.498169 45 H 5.364073 6.455507 6.741297 6.028911 4.846370 46 H 6.425899 7.411588 7.280936 6.125785 4.894353 47 H 6.780933 7.934569 8.076242 7.110942 5.798675 48 H 7.825973 8.926857 8.916384 7.805789 6.523914 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535163 5.465454 6.248036 7.018913 7.073683 33 H 3.043391 3.535415 3.903453 3.882108 3.429776 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969544 5.021418 4.065672 36 H 7.287442 8.326981 9.605653 10.008374 9.166594 37 H 8.326549 9.166707 10.530605 11.147783 10.474274 38 H 10.060947 10.677071 12.063199 12.864151 12.365074 39 H 8.193281 8.272391 9.574380 10.688340 10.633548 40 H 5.932012 6.200018 7.550984 8.542353 8.354828 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916488 4.968059 4.034073 45 H 3.457216 4.471217 5.688320 6.113556 5.417251 46 H 3.347709 3.694709 4.801068 5.517389 5.290656 47 H 4.007777 4.731274 5.657180 5.990693 5.435996 48 H 2.667943 3.178248 3.939111 4.281682 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972791 4.165045 0.000000 34 H 4.434555 4.961661 4.921653 0.000000 35 H 2.796336 7.125308 4.721919 3.516439 0.000000 36 H 7.805339 8.858831 8.519223 5.287650 5.201735 37 H 9.092716 8.513566 9.254380 5.685302 6.805149 38 H 11.009555 9.271964 10.903657 7.066650 8.938745 39 H 9.468681 7.461730 9.518591 5.038141 8.088730 40 H 7.144358 6.516243 7.579597 2.784542 5.628415 41 H 3.371822 5.125756 4.123360 3.185477 4.516189 42 H 3.388288 7.777652 4.644113 6.937029 6.028223 43 H 2.134511 7.867194 3.944006 6.556891 4.533771 44 H 2.798985 5.164917 2.695698 3.630444 2.580868 45 H 4.098877 4.603509 3.799225 2.525210 3.094375 46 H 4.288896 7.318322 6.175751 2.625885 3.062902 47 H 4.442381 8.544990 6.759645 3.896199 2.514975 48 H 3.112247 7.776650 5.646728 3.726854 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304999 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294105 4.960020 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479334 0.000000 41 H 8.258016 8.867469 10.173470 7.452284 5.538352 42 H 11.070581 12.230871 13.938225 11.673676 9.567549 43 H 9.655065 11.096173 13.091518 11.582431 9.261765 44 H 5.956397 7.008741 8.972752 8.261442 6.070524 45 H 4.828855 5.473641 7.276923 6.600827 4.537978 46 H 5.804519 6.861497 8.438858 6.353944 4.009629 47 H 5.388491 6.969275 8.867956 7.527711 5.133080 48 H 6.710683 8.105675 9.918602 8.071389 5.681050 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505841 0.000000 45 H 4.552383 7.168956 6.066298 1.778141 0.000000 46 H 3.523195 6.480487 6.127448 4.755515 4.377113 47 H 4.896286 6.911276 6.020663 4.916140 4.848289 48 H 3.518211 5.184321 4.622893 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995963036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000061 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3122 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 -0.000002989 -0.000001324 2 9 -0.000000936 -0.000001353 -0.000000309 3 9 0.000001185 0.000002991 0.000000865 4 8 0.000000469 0.000000816 0.000000142 5 7 -0.000001907 0.000000857 0.000001045 6 7 -0.000002159 0.000001293 0.000001013 7 7 -0.000002988 0.000002485 0.000002014 8 7 0.000000523 -0.000000858 -0.000000428 9 7 0.000001166 0.000001288 0.000000076 10 6 -0.000002792 0.000002249 0.000001667 11 6 -0.000002460 0.000000948 0.000001247 12 6 -0.000001584 -0.000000434 0.000000383 13 6 -0.000000141 0.000000174 -0.000000057 14 6 0.000000644 -0.000001155 -0.000000607 15 6 0.000001954 -0.000000762 -0.000000850 16 6 0.000000457 -0.000001692 -0.000000761 17 6 0.000000066 -0.000002818 -0.000001233 18 6 0.000000464 -0.000001517 -0.000000853 19 6 0.000001360 0.000000613 0.000000153 20 6 0.000000691 -0.000000986 -0.000000514 21 6 0.000000182 -0.000001494 -0.000000755 22 6 0.000000464 -0.000000999 -0.000000550 23 6 0.000000792 0.000000246 -0.000000271 24 6 0.000001385 0.000000691 -0.000000013 25 6 0.000001141 0.000000158 -0.000000299 26 6 -0.000000102 0.000000433 0.000000203 27 6 0.000000645 0.000001514 0.000000403 28 6 0.000000415 0.000001952 0.000000834 29 6 0.000000145 0.000001268 0.000000385 30 6 -0.000000355 0.000000117 0.000000211 31 6 -0.000000539 -0.000000182 0.000000101 32 1 -0.000002878 0.000003033 0.000002064 33 1 -0.000002656 0.000000852 0.000001050 34 1 0.000000466 0.000000579 0.000000124 35 1 0.000000118 -0.000001729 -0.000000822 36 1 0.000000045 -0.000003406 -0.000001426 37 1 -0.000000320 -0.000002345 -0.000000919 38 1 0.000000034 -0.000001378 -0.000000566 39 1 0.000001840 0.000001586 0.000000144 40 1 0.000001528 0.000000576 -0.000000215 41 1 0.000000902 0.000002098 0.000000614 42 1 0.000000145 0.000001581 0.000000648 43 1 -0.000000785 -0.000000444 0.000000050 44 1 -0.000001962 -0.000000876 0.000000107 45 1 -0.000001450 -0.000000512 0.000000225 46 1 0.000002338 -0.000000194 -0.000000754 47 1 0.000002316 -0.000001665 -0.000001381 48 1 0.000002015 -0.000000612 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001288 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 0.000000049 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= 1.41D-11 DEPred=-2.69D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-3.82935180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12098 0.00000 0.00000 -0.00000 -0.00000 3.12098 D3 0.00719 0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23395 -0.00000 0.00000 -0.00001 -0.00001 1.23394 D6 -0.88609 0.00000 0.00000 -0.00001 -0.00001 -0.88610 D7 -2.98415 -0.00000 0.00000 -0.00001 -0.00001 -2.98416 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D9 3.08452 0.00000 0.00000 0.00001 0.00001 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 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3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.104900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946471 6.664007 2 9 0 -2.012777 10.802644 2.890076 3 9 0 2.348977 9.531853 -0.058561 4 8 0 1.107079 8.410626 4.440549 5 7 0 1.134669 11.169468 5.058020 6 7 0 2.181923 10.899844 5.862972 7 7 0 2.704185 12.552627 4.414234 8 7 0 -0.482830 7.355920 6.490467 9 7 0 3.712409 4.226388 12.040542 10 6 0 3.095886 11.753418 5.441914 11 6 0 1.464741 12.150884 4.199224 12 6 0 -0.086653 10.392492 5.137521 13 6 0 -0.045096 9.172598 4.181971 14 6 0 -1.330100 8.307378 4.365556 15 6 0 -1.303045 7.078782 3.446435 16 6 0 -1.462955 7.860282 5.798194 17 6 0 -2.194792 7.255409 8.035219 18 6 0 -0.875937 7.013127 7.769416 19 6 0 2.938022 4.699539 11.321386 20 6 0 0.107559 6.424893 8.696865 21 6 0 -0.142905 6.372998 10.074334 22 6 0 0.779654 5.805106 10.938676 23 6 0 1.975813 5.286802 10.428247 24 6 0 2.242437 5.340856 9.055919 25 6 0 1.310268 5.907833 8.199586 26 6 0 0.060305 9.664762 2.743498 27 6 0 1.174486 9.354234 1.964874 28 6 0 1.264600 9.844106 0.671035 29 6 0 0.284935 10.642515 0.103253 30 6 0 -0.831513 10.958391 0.871066 31 6 0 -0.921436 10.467676 2.162821 32 1 0 4.075763 11.805706 5.894750 33 1 0 0.778474 12.534913 3.456771 34 1 0 0.975851 7.977023 5.303240 35 1 0 -2.195567 8.927425 4.118252 36 1 0 -2.751349 7.050641 8.937676 37 1 0 -1.056968 6.793849 10.479177 38 1 0 0.584534 5.768050 12.004344 39 1 0 3.171494 4.938001 8.668726 40 1 0 1.505930 5.947251 7.134316 41 1 0 1.965214 8.737790 2.372427 42 1 0 0.398070 11.004603 -0.911445 43 1 0 -1.631130 11.579073 0.484350 44 1 0 -0.934589 11.038092 4.903035 45 1 0 -0.171744 10.052241 6.171085 46 1 0 -0.414848 6.478781 3.655054 47 1 0 -2.190674 6.464220 3.610620 48 1 0 -1.282594 7.385431 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827365 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661098 4.226016 4.800152 0.000000 5 N 5.455170 3.839395 5.507788 2.827231 0.000000 6 N 5.986290 5.142282 6.079791 3.061826 1.348105 7 N 7.641770 5.256922 5.408988 4.439325 2.188829 8 N 2.555538 5.213776 7.459462 2.800424 4.383076 9 N 9.343929 12.639459 13.281386 9.058449 10.178739 10 C 7.259343 5.789152 5.979000 4.016508 2.082005 11 C 6.584703 3.952815 5.076410 3.765061 1.345234 12 C 4.072753 2.988174 5.802781 2.416311 1.449703 13 C 4.022292 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723110 3.831502 5.624929 2.927588 5.027262 16 C 1.734242 4.173362 7.185162 2.958235 4.271560 17 C 1.717015 6.252080 9.557056 5.015828 5.938761 18 C 2.539577 6.281783 8.832965 4.119067 5.354379 19 C 8.188857 11.525853 12.377456 8.029348 9.183780 20 C 3.984578 7.574914 9.556916 4.801917 6.066889 21 C 4.696790 8.644753 10.902450 6.119961 7.057034 22 C 6.071795 9.876893 11.717109 7.008680 7.967718 23 C 6.755482 10.156643 11.319579 6.809222 8.009533 24 C 6.293523 9.271224 10.032425 5.658106 7.154234 25 C 4.977550 7.949383 9.077964 4.520577 6.130666 26 C 5.240620 2.369373 3.620390 2.355542 2.962332 27 C 6.417441 3.621123 2.346331 2.650266 3.586671 28 C 7.575649 4.072362 1.343759 4.035953 4.584659 29 C 7.801416 3.615453 2.349474 4.946654 5.054645 30 C 6.868307 2.344365 3.607594 4.794837 4.630444 31 C 5.548484 1.353561 4.062747 3.678909 3.619703 32 H 8.064211 6.863272 6.602583 4.738602 3.123291 33 H 6.733483 3.333614 4.882870 4.252710 2.134318 34 H 4.167519 4.768584 5.749077 0.974407 3.205786 35 H 2.834130 2.249061 6.201934 3.358337 4.123153 36 H 2.452944 7.155172 10.634944 6.079570 6.864226 37 H 4.417865 8.635883 11.407939 6.615293 7.303305 38 H 6.771311 10.731404 12.759042 8.029150 8.816427 39 H 7.120635 9.729517 9.896744 5.847941 7.484453 40 H 4.918394 7.346408 8.080692 3.672013 5.632085 41 H 6.582738 4.511761 2.586023 2.262865 3.716890 42 H 8.833874 4.506055 2.588907 5.989595 6.016998 43 H 7.290967 2.556563 4.508560 5.760934 5.360585 44 H 4.095623 2.295632 6.137427 3.359446 2.079209 45 H 3.531160 3.836343 6.740425 2.706481 2.047883 46 H 4.207335 4.672725 5.545352 2.581723 5.135354 47 H 3.480939 4.401449 6.594065 3.918220 5.940726 48 H 4.619040 3.528794 4.881745 3.306431 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478175 6.439997 0.000000 9 N 9.221701 11.335932 7.628718 0.000000 10 C 1.319548 1.359518 5.765818 10.028867 0.000000 11 C 2.201706 1.320549 5.659903 11.372595 2.088753 12 C 2.435184 3.602513 3.347864 10.005270 3.474669 13 C 3.281578 4.363151 2.970031 10.017034 4.256037 14 C 4.614915 5.856617 2.477576 10.049218 5.711662 15 C 5.708342 6.852555 3.164757 10.351310 6.721960 16 C 4.746396 6.426391 1.301641 8.885747 6.005537 17 C 6.095588 8.072919 2.308068 7.753231 7.412731 18 C 5.300152 7.400039 1.381214 6.860128 6.607798 19 C 8.295164 10.461090 6.488171 1.157900 9.184243 20 C 5.688508 7.914071 2.466488 5.385958 6.922281 21 C 6.605508 8.850450 3.731728 4.830875 7.803718 22 C 7.327038 9.581294 4.877034 3.508206 8.423879 23 C 7.238125 9.459973 5.082548 2.596101 8.242282 24 C 6.411000 8.588835 4.250777 3.508679 7.410152 25 C 5.580297 7.773363 2.869363 4.832234 6.705523 26 C 3.969611 4.256903 4.434583 11.373162 4.567131 27 C 4.312657 4.309183 5.217370 11.586844 4.640869 28 C 5.377013 4.839425 6.565848 12.915735 5.455306 29 C 6.069526 5.299609 7.224103 13.979025 6.134887 30 C 5.831240 5.253265 6.684089 13.810297 6.078584 31 C 4.848580 4.749843 5.348263 12.569629 5.342701 32 H 2.099577 2.151986 6.398143 9.764674 1.080719 33 H 3.230004 2.150677 6.133202 12.301248 3.149908 34 H 3.211042 4.971280 1.980662 8.182130 4.333006 35 H 5.108513 6.102235 3.321219 10.943793 6.143109 36 H 6.971897 8.971969 3.350852 7.706124 8.278081 37 H 6.975598 9.170242 4.068829 5.637080 8.198631 38 H 8.161091 10.398710 5.836389 3.487353 9.230222 39 H 6.662963 8.735079 4.893386 3.488284 7.541083 40 H 5.157660 7.243317 2.520725 5.648095 6.253299 41 H 4.111611 4.389537 4.986053 10.811008 4.449065 42 H 7.006128 6.006446 8.299227 14.989430 6.942917 43 H 6.627994 5.931842 7.431491 14.702414 6.852190 44 H 3.263931 3.971577 4.035147 10.905866 4.128778 45 H 2.520538 4.196358 2.732933 9.136615 3.755409 46 H 5.582466 6.869959 2.968764 9.613737 6.583306 47 H 6.623251 7.853288 3.464877 10.531755 7.699153 48 H 6.029773 6.830699 4.169725 11.309426 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826967 3.914085 2.550983 1.534589 0.000000 16 C 5.434830 2.956821 2.518864 1.506650 2.483361 17 C 7.216142 4.762583 4.810855 3.914174 4.677964 18 C 6.679939 4.355451 4.268884 3.669824 4.344525 19 C 10.412410 8.933004 8.937477 8.922832 9.255393 20 C 7.406597 5.333713 5.287481 4.936684 5.475801 21 C 8.395559 6.366446 6.524360 6.143403 6.765582 22 C 9.282158 7.446342 7.594292 7.342910 7.879947 23 C 9.283186 7.636336 7.628856 7.537185 7.918826 24 C 8.400522 6.804229 6.608360 6.600210 6.859821 25 C 7.416363 5.607120 5.351348 5.237283 5.549141 26 C 3.205055 2.506498 1.523988 2.531164 3.006682 27 C 3.591353 3.568493 2.536906 3.623829 3.675714 28 C 4.220118 4.698522 3.806954 4.769013 4.684300 29 C 4.521515 5.054151 4.348047 5.121370 5.137971 30 C 4.215621 4.367803 3.843124 4.414513 4.680410 31 C 3.560052 3.090526 2.553853 3.112223 3.643884 32 H 3.132314 4.460524 5.181539 6.618163 7.567670 33 H 1.081516 2.857155 3.536856 4.810825 5.839709 34 H 4.344995 2.644025 1.931055 2.511134 3.073748 35 H 4.878022 2.762762 2.165340 1.093001 2.159957 36 H 8.138846 5.719245 5.868836 4.950113 5.679094 37 H 8.631028 6.513451 6.807139 6.304105 7.042812 38 H 10.121029 8.305975 8.554350 8.274363 8.861082 39 H 8.655352 7.268866 6.957674 7.080559 7.202553 40 H 6.863054 5.126761 4.639491 4.612948 4.771915 41 H 3.903443 3.820202 2.739498 3.875166 3.819335 42 H 5.345155 6.099149 5.430978 6.173195 6.107126 43 H 4.869463 5.044342 4.688180 5.085113 5.397612 44 H 2.736867 1.091228 2.188881 2.811069 4.234806 45 H 3.312193 1.091452 2.178620 2.765189 4.188677 46 H 6.000144 4.197923 2.769659 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539875 4.939265 3.765081 2.455090 2.421107 25 C 4.155660 3.758779 2.487210 3.722257 1.400410 26 C 3.861041 6.236406 5.759129 10.320604 6.778021 27 C 4.886955 7.253013 6.586177 10.598140 7.418833 28 C 6.137008 8.538147 7.936205 11.945580 8.800211 29 C 6.574823 8.974276 8.560966 12.969362 9.574444 30 C 5.854365 8.178980 7.946969 12.751150 9.092722 31 C 4.506404 6.813600 6.585581 11.491132 7.752203 32 H 6.800963 8.037827 7.141604 9.013348 7.249251 33 H 5.688449 7.594450 7.199035 11.309682 8.077194 34 H 2.491261 4.247047 3.231135 7.128120 3.831413 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488815 1.079868 2.209844 6.601416 2.936478 37 H 4.818061 2.735071 2.724640 4.588615 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185289 5.879518 4.636443 2.673570 3.405780 40 H 3.776134 4.027188 2.685653 4.597742 2.150615 41 H 4.925265 7.181247 6.338303 9.865986 6.985620 42 H 7.639988 10.041025 9.639104 13.994547 10.647899 43 H 6.488037 8.719370 8.630780 13.625215 9.850585 44 H 3.343495 5.070244 4.941652 9.816802 6.063070 45 H 2.571179 3.923008 3.505248 8.052804 4.428908 46 H 2.756831 4.791367 4.174458 8.554536 5.069090 47 H 2.695188 4.494783 4.396068 9.427275 5.581515 48 H 3.437663 5.711766 5.399374 10.229844 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038543 9.087099 9.049369 7.956415 6.741352 27 C 8.739945 9.658226 9.424162 8.217704 7.125149 28 C 10.121843 11.044145 10.792499 9.567743 8.495611 29 C 10.855150 11.876518 11.753648 10.587239 9.434995 30 C 10.305347 11.424053 11.462449 10.392194 9.154374 31 C 8.942289 10.082108 10.176088 9.154735 7.887661 32 H 8.048627 8.503689 8.213312 7.426194 6.909785 33 H 9.089020 10.063261 10.127696 9.232990 8.166718 34 H 5.156341 6.042669 5.873918 4.757753 3.575220 35 H 6.798046 8.069634 8.394676 7.545854 6.169773 36 H 2.924922 4.245391 5.261083 5.279701 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131638 8.763884 7.502338 6.511020 42 H 11.934478 12.946264 12.797310 11.611549 10.479506 43 H 11.012985 12.183740 12.307876 11.286792 10.016968 44 H 7.009437 8.170173 8.489743 7.732945 6.498168 45 H 5.364048 6.455481 6.741278 6.028904 4.846368 46 H 6.425908 7.411600 7.280949 6.125796 4.894361 47 H 6.780949 7.934588 8.076259 7.110956 5.798686 48 H 7.825979 8.926865 8.916394 7.805799 6.523922 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535154 5.465441 6.248016 7.018890 7.073663 33 H 3.043402 3.535435 3.903471 3.882117 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021998 4.969544 5.021419 4.065672 36 H 7.287446 8.326986 9.605657 10.008377 9.166596 37 H 8.326535 9.166697 10.530594 11.147768 10.474257 38 H 10.060937 10.677065 12.063192 12.864141 12.365060 39 H 8.193296 8.272412 9.574402 10.688360 10.633563 40 H 5.932032 6.200042 7.551008 8.542375 8.354847 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347714 3.694716 4.801076 5.517398 5.290663 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667941 3.178247 3.939111 4.281684 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378841 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961668 4.921664 0.000000 35 H 2.796336 7.125309 4.721912 3.516440 0.000000 36 H 7.805342 8.858865 8.519226 5.287658 5.201736 37 H 9.092698 8.513554 9.254343 5.685295 6.805139 38 H 11.009541 9.271953 10.903626 7.066646 8.938739 39 H 9.468694 7.461770 9.518618 5.038154 8.088736 40 H 7.144376 6.516291 7.579632 2.784564 5.628424 41 H 3.371823 5.125747 4.123385 3.185478 4.516189 42 H 3.388289 7.777626 4.644122 6.937030 6.028223 43 H 2.134511 7.867173 3.943997 6.556891 4.533771 44 H 2.798986 5.164916 2.695690 3.630439 2.580865 45 H 4.098878 4.603511 3.799221 2.525204 3.094381 46 H 4.288901 7.318330 6.175766 2.625888 3.062902 47 H 4.442380 8.544995 6.759647 3.896204 2.514974 48 H 3.112250 7.776646 5.646734 3.726853 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305015 0.000000 38 H 4.709310 2.464330 0.000000 39 H 6.294096 4.960019 4.302056 0.000000 40 H 4.753315 4.298055 4.959663 2.479335 0.000000 41 H 8.258022 8.867462 10.173468 7.452307 5.538378 42 H 11.070584 12.230857 13.938215 11.673697 9.567571 43 H 9.655067 11.096153 13.091502 11.582446 9.261782 44 H 5.956401 7.008704 8.972717 8.261444 6.070536 45 H 4.828871 5.473609 7.276892 6.600825 4.537988 46 H 5.804511 6.861504 8.438870 6.353956 4.009635 47 H 5.388485 6.969291 8.867977 7.527723 5.133085 48 H 6.710680 8.105679 9.918611 8.071400 5.681057 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505842 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523202 6.480495 6.127454 4.755513 4.377114 47 H 4.896288 6.911277 6.020663 4.916136 4.848294 48 H 3.518209 5.184324 4.622897 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992526420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000034 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2212 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000012 -0.000003057 -0.000001247 2 9 -0.000001079 -0.000001277 -0.000000233 3 9 0.000001013 0.000003017 0.000001010 4 8 0.000000398 0.000000934 0.000000351 5 7 -0.000002193 0.000000496 0.000000807 6 7 -0.000002197 0.000001747 0.000001487 7 7 -0.000002850 0.000002003 0.000001617 8 7 0.000000644 -0.000000963 -0.000000762 9 7 0.000001308 0.000001187 0.000000136 10 6 -0.000002542 0.000002303 0.000001726 11 6 -0.000002653 0.000001507 0.000001372 12 6 -0.000001333 -0.000000130 0.000000242 13 6 -0.000000027 -0.000000187 0.000000079 14 6 0.000000513 -0.000001065 -0.000000641 15 6 0.000001857 -0.000000977 -0.000000993 16 6 0.000000501 -0.000001492 -0.000000758 17 6 0.000000179 -0.000002627 -0.000001113 18 6 0.000000420 -0.000001595 -0.000000794 19 6 0.000001184 0.000000709 0.000000081 20 6 0.000000578 -0.000000975 -0.000000602 21 6 0.000000157 -0.000001535 -0.000000632 22 6 0.000000071 -0.000000860 -0.000000414 23 6 0.000000986 0.000000152 -0.000000193 24 6 0.000001432 0.000000772 -0.000000366 25 6 0.000001265 0.000000181 -0.000000333 26 6 0.000000091 0.000000408 0.000000123 27 6 0.000000361 0.000001594 0.000000627 28 6 0.000000732 0.000001897 0.000000496 29 6 0.000000078 0.000001251 0.000000559 30 6 -0.000000495 0.000000173 0.000000139 31 6 -0.000000301 -0.000000402 -0.000000005 32 1 -0.000002898 0.000002983 0.000002119 33 1 -0.000002633 0.000000846 0.000001126 34 1 0.000000537 0.000000591 0.000000023 35 1 0.000000152 -0.000001832 -0.000000750 36 1 -0.000000011 -0.000003386 -0.000001431 37 1 -0.000000307 -0.000002412 -0.000000895 38 1 -0.000000016 -0.000001404 -0.000000568 39 1 0.000001923 0.000001581 0.000000119 40 1 0.000001591 0.000000580 -0.000000176 41 1 0.000000895 0.000002109 0.000000622 42 1 0.000000174 0.000001595 0.000000593 43 1 -0.000000825 -0.000000422 0.000000044 44 1 -0.000001844 -0.000000962 0.000000234 45 1 -0.000001564 -0.000000630 0.000000130 46 1 0.000002316 -0.000000175 -0.000000756 47 1 0.000002392 -0.000001642 -0.000001381 48 1 0.000002009 -0.000000609 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000070 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -5.87D-11 DEPred=-1.10D-11 R= 5.31D+00 Trust test= 5.31D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.16475897D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.138623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.946510 6.664029 2 9 0 -2.012785 10.802640 2.890056 3 9 0 2.348977 9.531821 -0.058558 4 8 0 1.107073 8.410647 4.440563 5 7 0 1.134666 11.169479 5.058022 6 7 0 2.181896 10.899869 5.863010 7 7 0 2.704220 12.552591 4.414227 8 7 0 -0.482833 7.355933 6.490472 9 7 0 3.712418 4.226356 12.040513 10 6 0 3.095883 11.753413 5.441945 11 6 0 1.464774 12.150863 4.199203 12 6 0 -0.086664 10.392516 5.137512 13 6 0 -0.045103 9.172611 4.181974 14 6 0 -1.330107 8.307392 4.365565 15 6 0 -1.303054 7.078790 3.446450 16 6 0 -1.462958 7.860303 5.798205 17 6 0 -2.194785 7.255443 8.035237 18 6 0 -0.875935 7.013145 7.769425 19 6 0 2.938029 4.699517 11.321364 20 6 0 0.107562 6.424901 8.696866 21 6 0 -0.142929 6.372930 10.074328 22 6 0 0.779632 5.805030 10.938662 23 6 0 1.975820 5.286791 10.428234 24 6 0 2.242470 5.340919 9.055914 25 6 0 1.310299 5.907904 8.199588 26 6 0 0.060299 9.664761 2.743495 27 6 0 1.174482 9.354225 1.964877 28 6 0 1.264598 9.844082 0.671032 29 6 0 0.284933 10.642484 0.103240 30 6 0 -0.831517 10.958366 0.871046 31 6 0 -0.921442 10.467665 2.162807 32 1 0 4.075749 11.805700 5.894803 33 1 0 0.778531 12.534879 3.456720 34 1 0 0.975840 7.977042 5.303253 35 1 0 -2.195575 8.927437 4.118261 36 1 0 -2.751340 7.050687 8.937698 37 1 0 -1.057016 6.793727 10.479173 38 1 0 0.584489 5.767915 12.004324 39 1 0 3.171549 4.938114 8.668721 40 1 0 1.505984 5.947378 7.134324 41 1 0 1.965209 8.737786 2.372439 42 1 0 0.398070 11.004560 -0.911462 43 1 0 -1.631134 11.579043 0.484322 44 1 0 -0.934593 11.038119 4.903012 45 1 0 -0.171771 10.052272 6.171078 46 1 0 -0.414851 6.478796 3.655065 47 1 0 -2.190676 6.464224 3.610647 48 1 0 -1.282614 7.385435 2.398278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827371 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661091 4.226017 4.800151 0.000000 5 N 5.455155 3.839413 5.507801 2.827220 0.000000 6 N 5.986255 5.142301 6.079839 3.061834 1.348105 7 N 7.641757 5.256954 5.408979 4.439288 2.188829 8 N 2.555538 5.213784 7.459452 2.800419 4.383076 9 N 9.343931 12.639474 13.281357 9.058440 10.178750 10 C 7.259313 5.789179 5.979036 4.016493 2.082006 11 C 6.584700 3.952845 5.076389 3.765026 1.345234 12 C 4.072745 2.988177 5.802783 2.416310 1.449702 13 C 4.022288 2.863184 4.882905 1.405335 2.479273 14 C 2.842523 2.978161 5.882835 2.440519 3.840071 15 C 3.723117 3.831494 5.624924 2.927595 5.027263 16 C 1.734242 4.173366 7.185158 2.958231 4.271553 17 C 1.717014 6.252089 9.557049 5.015819 5.938748 18 C 2.539577 6.281795 8.832955 4.119059 5.354376 19 C 8.188858 11.525868 12.377430 8.029340 9.183790 20 C 3.984579 7.574927 9.556900 4.801908 6.066890 21 C 4.696789 8.644793 10.902457 6.119975 7.057086 22 C 6.071794 9.876931 11.717110 7.008691 7.967766 23 C 6.755484 10.156657 11.319555 6.809214 8.009541 24 C 6.293527 9.271213 10.032378 5.658075 7.154194 25 C 4.977554 7.949368 9.077918 4.520540 6.130616 26 C 5.240619 2.369373 3.620390 2.355542 2.962343 27 C 6.417439 3.621123 2.346331 2.650266 3.586681 28 C 7.575650 4.072363 1.343758 4.035953 4.584674 29 C 7.801419 3.615453 2.349474 4.946654 5.054665 30 C 6.868311 2.344364 3.607595 4.794837 4.630465 31 C 5.548487 1.353561 4.062746 3.678909 3.619722 32 H 8.064172 6.863300 6.602635 4.738591 3.123292 33 H 6.733497 3.333647 4.882811 4.252667 2.134318 34 H 4.167508 4.768585 5.749075 0.974407 3.205779 35 H 2.834130 2.249063 6.201938 3.358338 4.123155 36 H 2.452942 7.155179 10.634937 6.079561 6.864210 37 H 4.417862 8.635947 11.407967 6.615324 7.303393 38 H 6.771308 10.731457 12.759056 8.029171 8.816502 39 H 7.120640 9.729488 9.896674 5.847893 7.484381 40 H 4.918402 7.346367 8.080620 3.671943 5.631985 41 H 6.582734 4.511761 2.586023 2.262864 3.716893 42 H 8.833878 4.506055 2.588907 5.989595 6.017018 43 H 7.290973 2.556563 4.508561 5.760934 5.360608 44 H 4.095630 2.295635 6.137422 3.359445 2.079211 45 H 3.531136 3.836338 6.740430 2.706484 2.047882 46 H 4.207347 4.672714 5.545331 2.581726 5.135348 47 H 3.480948 4.401449 6.594063 3.918223 5.940726 48 H 4.619044 3.528780 4.881748 3.306447 5.218857 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439981 0.000000 9 N 9.221703 11.335911 7.628717 0.000000 10 C 1.319547 1.359518 5.765800 10.028848 0.000000 11 C 2.201706 1.320549 5.659898 11.372592 2.088753 12 C 2.435183 3.602513 3.347878 10.005297 3.474668 13 C 3.281589 4.363139 2.970032 10.017037 4.256037 14 C 4.614915 5.856610 2.477574 10.049215 5.711658 15 C 5.708351 6.852542 3.164749 10.351292 6.721959 16 C 4.746380 6.426378 1.301641 8.885747 6.005519 17 C 6.095551 8.072902 2.308068 7.753234 7.412696 18 C 5.300129 7.400022 1.381214 6.860128 6.607771 19 C 8.295163 10.461070 6.488171 1.157901 9.184222 20 C 5.688492 7.914052 2.466488 5.385959 6.922255 21 C 6.605541 8.850492 3.731736 4.830875 7.803747 22 C 7.327071 9.581330 4.877039 3.508207 8.423905 23 C 7.238120 9.459953 5.082548 2.596100 8.242258 24 C 6.410946 8.588754 4.250770 3.508679 7.410072 25 C 5.580231 7.773277 2.869353 4.832234 6.705436 26 C 3.969639 4.256903 4.434582 11.373159 4.567150 27 C 4.312695 4.309172 5.217363 11.586829 4.640892 28 C 5.377059 4.839426 6.565842 12.915717 5.455342 29 C 6.069569 5.299629 7.224099 13.979014 6.134930 30 C 5.831277 5.253296 6.684090 13.810297 6.078625 31 C 4.848609 4.749866 5.348265 12.569632 5.342732 32 H 2.099576 2.151986 6.398119 9.764641 1.080719 33 H 3.230004 2.150677 6.133202 12.301249 3.149908 34 H 3.211045 4.971249 1.980655 8.182125 4.332988 35 H 5.108511 6.102240 3.321219 10.943793 6.143110 36 H 6.971852 8.971950 3.350853 7.706131 8.278039 37 H 6.975665 9.170332 4.068845 5.637080 8.198702 38 H 8.161151 10.398782 5.836397 3.487356 9.230282 39 H 6.662878 8.734951 4.893375 3.488283 7.540962 40 H 5.157544 7.243172 2.520707 5.648093 6.253156 41 H 4.111647 4.389507 4.986043 10.810984 4.449077 42 H 7.006174 6.006470 8.299223 14.989416 6.942964 43 H 6.628029 5.931884 7.431493 14.702418 6.852234 44 H 3.263926 3.971587 4.035172 10.905904 4.128781 45 H 2.520530 4.196361 2.732951 9.136656 3.755406 46 H 5.582473 6.869929 2.968758 9.613718 6.583295 47 H 6.623252 7.853277 3.464861 10.531724 7.699147 48 H 6.029796 6.830696 4.169720 11.309412 6.893067 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339163 1.550145 0.000000 14 C 4.755135 2.547508 1.559983 0.000000 15 C 5.826957 3.914087 2.550984 1.534590 0.000000 16 C 5.434825 2.956823 2.518863 1.506650 2.483361 17 C 7.216139 4.762585 4.810853 3.914174 4.677965 18 C 6.679937 4.355464 4.268885 3.669824 4.344519 19 C 10.412407 8.933031 8.937479 8.922829 9.255377 20 C 7.406595 5.333732 5.287483 4.936682 5.475790 21 C 8.395613 6.366505 6.524386 6.143411 6.765567 22 C 9.282205 7.446398 7.594315 7.342916 7.879929 23 C 9.283183 7.636361 7.628859 7.537183 7.918812 24 C 8.400464 6.804217 6.608339 6.600199 6.859812 25 C 7.416298 5.607099 5.351322 5.237271 5.549135 26 C 3.205049 2.506500 1.523989 2.531164 3.006679 27 C 3.591332 3.568494 2.536906 3.623828 3.675710 28 C 4.220106 4.698525 3.806954 4.769013 4.684294 29 C 4.521520 5.054153 4.348048 5.121369 5.137963 30 C 4.215641 4.367806 3.843125 4.414513 4.680402 31 C 3.560068 3.090529 2.553854 3.112223 3.643877 32 H 3.132314 4.460522 5.181540 6.618157 7.567670 33 H 1.081516 2.857156 3.536836 4.810821 5.839692 34 H 4.344970 2.644031 1.931056 2.511131 3.073749 35 H 4.878030 2.762759 2.165341 1.093001 2.159957 36 H 8.138842 5.719243 5.868832 4.950112 5.679096 37 H 8.631127 6.513540 6.807185 6.304122 7.042797 38 H 10.121109 8.306051 8.554385 8.274373 8.861061 39 H 8.655254 7.268830 6.957637 7.080542 7.202546 40 H 6.862934 5.126699 4.639436 4.612927 4.771918 41 H 3.903408 3.820202 2.739497 3.875164 3.819333 42 H 5.345162 6.099152 5.430978 6.173194 6.107118 43 H 4.869493 5.044345 4.688181 5.085113 5.397603 44 H 2.736880 1.091227 2.188883 2.811077 4.234810 45 H 3.312197 1.091452 2.178619 2.765181 4.188674 46 H 6.000118 4.197924 2.769655 2.164778 1.091979 47 H 6.785763 4.710591 3.502180 2.169735 1.092029 48 H 5.787985 4.239840 2.811940 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608870 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715929 3.024373 2.501950 3.721251 1.401016 22 C 5.973078 4.402355 3.774190 2.455055 2.421067 23 C 6.315483 5.195764 4.264044 1.438200 2.789859 24 C 5.539870 4.939272 3.765082 2.455090 2.421108 25 C 4.155654 3.758788 2.487210 3.722256 1.400410 26 C 3.861040 6.236405 5.759129 10.320601 6.778020 27 C 4.886952 7.253008 6.586170 10.598125 7.418823 28 C 6.137006 8.538143 7.936199 11.945564 8.800201 29 C 6.574822 8.974276 8.560964 12.969352 9.574439 30 C 5.854367 8.178984 7.946972 12.751150 9.092725 31 C 4.506406 6.813605 6.585586 11.491136 7.752208 32 H 6.800939 8.037779 7.141566 9.013313 7.249211 33 H 5.688452 7.594463 7.199043 11.309684 8.077200 34 H 2.491253 4.247035 3.231125 7.128115 3.831405 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209845 6.601422 2.936482 37 H 4.818074 2.735055 2.724642 4.588614 2.160762 38 H 6.861926 5.068604 4.649495 2.673398 3.405637 39 H 6.185281 5.879528 4.636443 2.673570 3.405780 40 H 3.776124 4.027203 2.685656 4.597741 2.150616 41 H 4.925259 7.181237 6.338291 9.865964 6.985604 42 H 7.639987 10.041026 9.639101 13.994534 10.647894 43 H 6.488040 8.719377 8.630786 13.625220 9.850590 44 H 3.343509 5.070262 4.941678 9.816839 6.063101 45 H 2.571173 3.923000 3.505261 8.052844 4.428934 46 H 2.756835 4.791373 4.174456 8.554518 5.069081 47 H 2.695185 4.494779 4.396054 9.427246 5.581493 48 H 3.437663 5.711765 5.399370 10.229831 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038567 9.087118 9.049367 7.956388 6.741321 27 C 8.739959 9.658236 9.424149 8.217666 7.125110 28 C 10.121857 11.044155 10.792485 9.567703 8.495571 29 C 10.855171 11.876534 11.753640 10.587205 9.434960 30 C 10.305376 11.424079 11.462450 10.392169 9.154347 31 C 8.942321 10.082135 10.176093 9.154714 7.887636 32 H 8.048643 8.503702 8.213274 7.426098 6.909685 33 H 9.089083 10.063316 10.127699 9.232938 8.166662 34 H 5.156353 6.042679 5.873912 4.757726 3.575185 35 H 6.798058 8.069644 8.394677 7.545845 6.169762 36 H 2.924909 4.245383 5.261089 5.279717 4.283418 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156697 3.409450 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145393 1.083807 41 H 8.328018 9.131639 8.763864 7.502294 6.510975 42 H 11.934498 12.946279 12.797300 11.611512 10.479470 43 H 11.013019 12.183770 12.307881 11.286770 10.016944 44 H 7.009510 8.170242 8.489779 7.732943 6.498158 45 H 5.364117 6.455548 6.741316 6.028904 4.846356 46 H 6.425892 7.411581 7.280934 6.125789 4.894359 47 H 6.780912 7.934549 8.076232 7.110944 5.798680 48 H 7.825969 8.926852 8.916383 7.805791 6.523916 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535178 5.465474 6.248064 7.018944 7.073710 33 H 3.043374 3.535383 3.903423 3.882091 3.429775 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742735 4.022001 4.969549 5.021423 4.065677 36 H 7.287444 8.326980 9.605653 10.008377 9.166600 37 H 8.326580 9.166732 10.530631 11.147813 10.474310 38 H 10.060970 10.677088 12.063216 12.864173 12.365101 39 H 8.193251 8.272354 9.574341 10.688304 10.633518 40 H 5.931974 6.199975 7.550941 8.542314 8.354793 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989528 4.916485 4.968057 4.034072 45 H 3.457216 4.471218 5.688321 6.113557 5.417251 46 H 3.347701 3.694700 4.801057 5.517377 5.290645 47 H 4.007777 4.731274 5.657181 5.990693 5.435995 48 H 2.667943 3.178253 3.939113 4.281679 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378875 0.000000 33 H 2.972792 4.165045 0.000000 34 H 4.434556 4.961652 4.921635 0.000000 35 H 2.796340 7.125308 4.721925 3.516437 0.000000 36 H 7.805345 8.858809 8.519241 5.287646 5.201735 37 H 9.092752 8.513612 9.254453 5.685322 6.805163 38 H 11.009583 9.272000 10.903714 7.066664 8.938754 39 H 9.468655 7.461631 9.518525 5.038114 8.088720 40 H 7.144324 6.516137 7.579520 2.784494 5.628403 41 H 3.371822 5.125771 4.123322 3.185475 4.516191 42 H 3.388288 7.777686 4.644098 6.937028 6.028229 43 H 2.134511 7.867223 3.944016 6.556891 4.533775 44 H 2.798984 5.164916 2.695709 3.630446 2.580870 45 H 4.098877 4.603505 3.799229 2.525215 3.094365 46 H 4.288886 7.318321 6.175730 2.625888 3.062902 47 H 4.442380 8.544988 6.759640 3.896198 2.514978 48 H 3.112240 7.776663 5.646715 3.726861 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304975 0.000000 38 H 4.709294 2.464328 0.000000 39 H 6.294118 4.960019 4.302057 0.000000 40 H 4.753341 4.298056 4.959663 2.479333 0.000000 41 H 8.258012 8.867488 10.173481 7.452243 5.538304 42 H 11.070585 12.230901 13.938247 11.673639 9.567509 43 H 9.655073 11.096212 13.091548 11.582404 9.261732 44 H 5.956415 7.008810 8.972808 8.261418 6.070487 45 H 4.828859 5.473706 7.276978 6.600804 4.537936 46 H 5.804520 6.861487 8.438848 6.353952 4.009645 47 H 5.388483 6.969247 8.867930 7.527720 5.133100 48 H 6.710680 8.105669 9.918596 8.071393 5.681057 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483769 5.965335 4.505840 0.000000 45 H 4.552385 7.168956 6.066297 1.778140 0.000000 46 H 3.523188 6.480474 6.127436 4.755516 4.377116 47 H 4.896287 6.911276 6.020662 4.916144 4.848286 48 H 3.518221 5.184317 4.622883 4.442625 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995600244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000072 -0.000002 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2244 203. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000002943 -0.000001427 2 9 -0.000000841 -0.000001411 -0.000000279 3 9 0.000001322 0.000002967 0.000000764 4 8 0.000000541 0.000000694 0.000000131 5 7 -0.000001762 0.000001308 0.000001054 6 7 -0.000002048 0.000001067 0.000000948 7 7 -0.000003087 0.000002665 0.000002227 8 7 0.000000429 -0.000000871 -0.000000238 9 7 0.000001128 0.000001299 0.000000062 10 6 -0.000002838 0.000002154 0.000001649 11 6 -0.000002582 0.000000623 0.000001014 12 6 -0.000001756 -0.000000697 0.000000377 13 6 -0.000000250 0.000000531 -0.000000144 14 6 0.000000716 -0.000001192 -0.000000617 15 6 0.000002053 -0.000000677 -0.000000755 16 6 0.000000386 -0.000001759 -0.000000828 17 6 0.000000061 -0.000002866 -0.000001266 18 6 0.000000547 -0.000001531 -0.000000847 19 6 0.000001344 0.000000650 0.000000093 20 6 0.000000737 -0.000001010 -0.000000448 21 6 0.000000177 -0.000001470 -0.000000899 22 6 0.000000767 -0.000001126 -0.000000613 23 6 0.000000671 0.000000302 -0.000000257 24 6 0.000001358 0.000000645 0.000000198 25 6 0.000001041 0.000000171 -0.000000250 26 6 -0.000000181 0.000000427 0.000000256 27 6 0.000000794 0.000001495 0.000000266 28 6 0.000000159 0.000001971 0.000001109 29 6 0.000000244 0.000001254 0.000000260 30 6 -0.000000296 0.000000098 0.000000211 31 6 -0.000000643 -0.000000126 0.000000275 32 1 -0.000002861 0.000003065 0.000002068 33 1 -0.000002609 0.000000846 0.000001057 34 1 0.000000467 0.000000558 0.000000129 35 1 0.000000069 -0.000001664 -0.000000869 36 1 0.000000101 -0.000003413 -0.000001423 37 1 -0.000000334 -0.000002298 -0.000000933 38 1 0.000000058 -0.000001368 -0.000000584 39 1 0.000001802 0.000001590 0.000000169 40 1 0.000001496 0.000000587 -0.000000242 41 1 0.000000898 0.000002117 0.000000585 42 1 0.000000125 0.000001578 0.000000672 43 1 -0.000000792 -0.000000448 0.000000053 44 1 -0.000001966 -0.000000835 0.000000021 45 1 -0.000001414 -0.000000477 0.000000274 46 1 0.000002316 -0.000000192 -0.000000767 47 1 0.000002265 -0.000001684 -0.000001379 48 1 0.000002022 -0.000000607 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001296 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 0.000000098 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= 5.59D-11 DEPred=-5.14D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.56700889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52487 0.47513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02590 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 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 0.000021 0.000004 NO Predicted change in Energy=-3.659485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.946494 6.664020 2 9 0 -2.012781 10.802641 2.890066 3 9 0 2.348977 9.531838 -0.058560 4 8 0 1.107076 8.410637 4.440556 5 7 0 1.134667 11.169475 5.058019 6 7 0 2.181910 10.899859 5.862990 7 7 0 2.704202 12.552611 4.414227 8 7 0 -0.482831 7.355927 6.490470 9 7 0 3.712411 4.226367 12.040528 10 6 0 3.095883 11.753419 5.441928 11 6 0 1.464757 12.150873 4.199209 12 6 0 -0.086658 10.392505 5.137516 13 6 0 -0.045099 9.172605 4.181972 14 6 0 -1.330103 8.307385 4.365562 15 6 0 -1.303049 7.078786 3.446444 16 6 0 -1.462956 7.860293 5.798200 17 6 0 -2.194787 7.255428 8.035230 18 6 0 -0.875935 7.013136 7.769421 19 6 0 2.938024 4.699524 11.321375 20 6 0 0.107561 6.424897 8.696867 21 6 0 -0.142918 6.372961 10.074332 22 6 0 0.779641 5.805063 10.938669 23 6 0 1.975815 5.286794 10.428241 24 6 0 2.242453 5.340887 9.055917 25 6 0 1.310284 5.907870 8.199588 26 6 0 0.060302 9.664762 2.743496 27 6 0 1.174484 9.354230 1.964875 28 6 0 1.264599 9.844094 0.671034 29 6 0 0.284933 10.642499 0.103246 30 6 0 -0.831516 10.958378 0.871056 31 6 0 -0.921439 10.467670 2.162814 32 1 0 4.075755 11.805709 5.894776 33 1 0 0.778503 12.534893 3.456740 34 1 0 0.975846 7.977033 5.303247 35 1 0 -2.195571 8.927431 4.118257 36 1 0 -2.751343 7.050667 8.937689 37 1 0 -1.056993 6.793784 10.479176 38 1 0 0.584509 5.767976 12.004334 39 1 0 3.171522 4.938059 8.668724 40 1 0 1.505958 5.947318 7.134321 41 1 0 1.965212 8.737789 2.372433 42 1 0 0.398069 11.004581 -0.911454 43 1 0 -1.631133 11.579057 0.484336 44 1 0 -0.934591 11.038106 4.903022 45 1 0 -0.171756 10.052259 6.171081 46 1 0 -0.414849 6.478788 3.655062 47 1 0 -2.190675 6.464222 3.610635 48 1 0 -1.282602 7.385432 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827366 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661094 4.226016 4.800151 0.000000 5 N 5.455162 3.839403 5.507792 2.827226 0.000000 6 N 5.986272 5.142291 6.079814 3.061831 1.348105 7 N 7.641762 5.256937 5.408981 4.439307 2.188829 8 N 2.555538 5.213780 7.459458 2.800423 4.383077 9 N 9.343931 12.639468 13.281374 9.058446 10.178750 10 C 7.259327 5.789165 5.979018 4.016502 2.082005 11 C 6.584700 3.952829 5.076395 3.765043 1.345234 12 C 4.072748 2.988175 5.802781 2.416311 1.449703 13 C 4.022290 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440518 3.840071 15 C 3.723114 3.831497 5.624927 2.927591 5.027262 16 C 1.734242 4.173363 7.185161 2.958233 4.271557 17 C 1.717015 6.252084 9.557053 5.015824 5.938755 18 C 2.539577 6.281789 8.832961 4.119064 5.354379 19 C 8.188858 11.525862 12.377445 8.029346 9.183790 20 C 3.984579 7.574921 9.556910 4.801914 6.066893 21 C 4.696789 8.644775 10.902455 6.119970 7.057065 22 C 6.071795 9.876914 11.717112 7.008688 7.967748 23 C 6.755483 10.156651 11.319569 6.809220 8.009542 24 C 6.293525 9.271219 10.032403 5.658092 7.154217 25 C 4.977552 7.949375 9.077942 4.520559 6.130643 26 C 5.240619 2.369373 3.620390 2.355542 2.962336 27 C 6.417440 3.621123 2.346331 2.650266 3.586674 28 C 7.575649 4.072362 1.343759 4.035953 4.584665 29 C 7.801417 3.615453 2.349474 4.946654 5.054653 30 C 6.868308 2.344365 3.607595 4.794837 4.630453 31 C 5.548484 1.353561 4.062746 3.678909 3.619712 32 H 8.064191 6.863286 6.602610 4.738599 3.123292 33 H 6.733489 3.333630 4.882834 4.252687 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205783 35 H 2.834130 2.249062 6.201937 3.358337 4.123154 36 H 2.452943 7.155175 10.634941 6.079566 6.864219 37 H 4.417863 8.635916 11.407955 6.615311 7.303355 38 H 6.771310 10.731433 12.759052 8.029163 8.816471 39 H 7.120637 9.729502 9.896710 5.847918 7.484418 40 H 4.918398 7.346386 8.080656 3.671977 5.632034 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833875 4.506055 2.588908 5.989595 6.017006 43 H 7.290969 2.556563 4.508561 5.760934 5.360596 44 H 4.095626 2.295633 6.137423 3.359446 2.079210 45 H 3.531148 3.836340 6.740427 2.706483 2.047882 46 H 4.207341 4.672720 5.545344 2.581724 5.135351 47 H 3.480944 4.401448 6.594065 3.918222 5.940725 48 H 4.619043 3.528787 4.881747 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439991 0.000000 9 N 9.221709 11.335929 7.628718 0.000000 10 C 1.319547 1.359518 5.765811 10.028866 0.000000 11 C 2.201706 1.320549 5.659902 11.372599 2.088753 12 C 2.435184 3.602513 3.347872 10.005287 3.474669 13 C 3.281584 4.363145 2.970032 10.017038 4.256038 14 C 4.614915 5.856613 2.477575 10.049217 5.711660 15 C 5.708347 6.852548 3.164753 10.351300 6.721960 16 C 4.746389 6.426385 1.301641 8.885747 6.005529 17 C 6.095571 8.072911 2.308068 7.753233 7.412714 18 C 5.300143 7.400033 1.381214 6.860128 6.607787 19 C 8.295170 10.461087 6.488171 1.157900 9.184240 20 C 5.688503 7.914065 2.466488 5.385959 6.922272 21 C 6.605530 8.850477 3.731732 4.830875 7.803738 22 C 7.327061 9.581319 4.877037 3.508207 8.423899 23 C 7.238128 9.459969 5.082548 2.596101 8.242276 24 C 6.410976 8.588798 4.250774 3.508679 7.410116 25 C 5.580267 7.773322 2.869358 4.832234 6.705483 26 C 3.969625 4.256903 4.434583 11.373163 4.567141 27 C 4.312676 4.309176 5.217367 11.586838 4.640881 28 C 5.377035 4.839423 6.565846 12.915728 5.455323 29 C 6.069547 5.299618 7.224102 13.979022 6.134908 30 C 5.831258 5.253279 6.684090 13.810299 6.078604 31 C 4.848594 4.749854 5.348264 12.569632 5.342716 32 H 2.099577 2.151986 6.398134 9.764666 1.080719 33 H 3.230004 2.150677 6.133203 12.301254 3.149908 34 H 3.211046 4.971265 1.980659 8.182129 4.332999 35 H 5.108512 6.102237 3.321220 10.943794 6.143110 36 H 6.971875 8.971960 3.350852 7.706128 8.278060 37 H 6.975638 9.170293 4.068838 5.637080 8.198673 38 H 8.161129 10.398754 5.836394 3.487355 9.230260 39 H 6.662923 8.735018 4.893380 3.488284 7.541026 40 H 5.157602 7.243244 2.520715 5.648094 6.253228 41 H 4.111629 4.389521 4.986049 10.810998 4.449071 42 H 7.006150 6.006457 8.299225 14.989425 6.942940 43 H 6.628011 5.931862 7.431492 14.702418 6.852212 44 H 3.263928 3.971582 4.035161 10.905889 4.128779 45 H 2.520533 4.196359 2.732944 9.136639 3.755407 46 H 5.582470 6.869944 2.968759 9.613725 6.583302 47 H 6.623252 7.853283 3.464869 10.531738 7.699151 48 H 6.029784 6.830696 4.169722 11.309418 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755135 2.547507 1.559982 0.000000 15 C 5.826961 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956822 2.518864 1.506650 2.483361 17 C 7.216142 4.762584 4.810854 3.914174 4.677965 18 C 6.679939 4.355459 4.268885 3.669824 4.344521 19 C 10.412414 8.933021 8.937480 8.922831 9.255384 20 C 7.406599 5.333725 5.287483 4.936683 5.475795 21 C 8.395591 6.366479 6.524375 6.143408 6.765574 22 C 9.282187 7.446374 7.594306 7.342914 7.879937 23 C 9.283189 7.636352 7.628860 7.537184 7.918818 24 C 8.400496 6.804225 6.608350 6.600205 6.859815 25 C 7.416332 5.607111 5.351336 5.237277 5.549138 26 C 3.205050 2.506499 1.523988 2.531164 3.006681 27 C 3.591339 3.568493 2.536906 3.623829 3.675712 28 C 4.220108 4.698522 3.806954 4.769013 4.684298 29 C 4.521514 5.054151 4.348047 5.121370 5.137967 30 C 4.215628 4.367803 3.843125 4.414513 4.680406 31 C 3.560058 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181541 6.618161 7.567671 33 H 1.081516 2.857155 3.536844 4.810821 5.839698 34 H 4.344982 2.644029 1.931056 2.511132 3.073748 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138845 5.719244 5.868835 4.950112 5.679095 37 H 8.631084 6.513500 6.807165 6.304114 7.042804 38 H 10.121076 8.306018 8.554370 8.274369 8.861071 39 H 8.655304 7.268849 6.957656 7.080550 7.202549 40 H 6.862993 5.126729 4.639463 4.612937 4.771915 41 H 3.903422 3.820201 2.739498 3.875165 3.819335 42 H 5.345155 6.099150 5.430978 6.173195 6.107122 43 H 4.869476 5.044343 4.688180 5.085113 5.397607 44 H 2.736873 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765186 4.188676 46 H 6.000130 4.197924 2.769657 2.164778 1.091979 47 H 6.785764 4.710590 3.502179 2.169734 1.092029 48 H 5.787986 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024377 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939269 3.765081 2.455090 2.421107 25 C 4.155656 3.758784 2.487210 3.722257 1.400410 26 C 3.861041 6.236406 5.759130 10.320604 6.778021 27 C 4.886954 7.253011 6.586174 10.598135 7.418829 28 C 6.137007 8.538145 7.936203 11.945574 8.800207 29 C 6.574822 8.974276 8.560965 12.969359 9.574442 30 C 5.854366 8.178981 7.946971 12.751152 9.092724 31 C 4.506405 6.813602 6.585584 11.491136 7.752206 32 H 6.800952 8.037804 7.141588 9.013339 7.249235 33 H 5.688450 7.594457 7.199041 11.309688 8.077199 34 H 2.491257 4.247041 3.231131 7.128119 3.831410 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735062 2.724641 4.588615 2.160761 38 H 6.861924 5.068608 4.649495 2.673397 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776128 4.027196 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338298 9.865978 6.985614 42 H 7.639988 10.041026 9.639103 13.994542 10.647898 43 H 6.488039 8.719373 8.630784 13.625219 9.850588 44 H 3.343502 5.070254 4.941666 9.816824 6.063088 45 H 2.571177 3.923005 3.505257 8.052828 4.428924 46 H 2.756832 4.791369 4.174455 8.554525 5.069084 47 H 2.695187 4.494782 4.396061 9.427260 5.581504 48 H 3.437663 5.711765 5.399372 10.229836 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038557 9.087111 9.049370 7.956402 6.741337 27 C 8.739954 9.658233 9.424157 8.217686 7.125130 28 C 10.121852 11.044152 10.792493 9.567724 8.495592 29 C 10.855163 11.876528 11.753645 10.587223 9.434978 30 C 10.305363 11.424068 11.462451 10.392182 9.154361 31 C 8.942306 10.082123 10.176092 9.154725 7.887649 32 H 8.048642 8.503703 8.213301 7.426151 6.909739 33 H 9.089056 10.063294 10.127701 9.232966 8.166691 34 H 5.156349 6.042676 5.873917 4.757741 3.575203 35 H 6.798053 8.069640 8.394677 7.545849 6.169767 36 H 2.924915 4.245386 5.261086 5.279709 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328017 9.131640 8.763876 7.502317 6.510999 42 H 11.934490 12.946273 12.797306 11.611531 10.479488 43 H 11.013003 12.183757 12.307880 11.286782 10.016956 44 H 7.009477 8.170212 8.489765 7.732946 6.498164 45 H 5.364087 6.455519 6.741301 6.028906 4.846364 46 H 6.425898 7.411589 7.280940 6.125791 4.894358 47 H 6.780930 7.934567 8.076245 7.110950 5.798683 48 H 7.825973 8.926857 8.916387 7.805793 6.523918 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535167 5.465458 6.248041 7.018917 7.073686 33 H 3.043384 3.535404 3.903441 3.882098 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065674 36 H 7.287445 8.326983 9.605655 10.008377 9.166598 37 H 8.326560 9.166716 10.530614 11.147793 10.474286 38 H 10.060956 10.677079 12.063207 12.864160 12.365083 39 H 8.193274 8.272383 9.574372 10.688332 10.633541 40 H 5.932002 6.200008 7.550974 8.542344 8.354819 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347708 3.694710 4.801069 5.517389 5.290655 47 H 4.007777 4.731275 5.657181 5.990693 5.435995 48 H 2.667941 3.178250 3.939112 4.281682 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961662 4.921648 0.000000 35 H 2.796337 7.125309 4.721918 3.516439 0.000000 36 H 7.805343 8.858838 8.519235 5.287652 5.201735 37 H 9.092727 8.513590 9.254404 5.685311 6.805152 38 H 11.009565 9.271985 10.903677 7.066657 8.938747 39 H 9.468675 7.461705 9.518572 5.038134 8.088728 40 H 7.144349 6.516216 7.579574 2.784528 5.628413 41 H 3.371822 5.125760 4.123348 3.185477 4.516191 42 H 3.388289 7.777656 4.644104 6.937029 6.028226 43 H 2.134511 7.867198 3.944003 6.556891 4.533773 44 H 2.798984 5.164916 2.695700 3.630443 2.580867 45 H 4.098877 4.603507 3.799225 2.525211 3.094374 46 H 4.288895 7.318328 6.175746 2.625888 3.062902 47 H 4.442379 8.544993 6.759641 3.896201 2.514975 48 H 3.112245 7.776655 5.646721 3.726855 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304993 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294107 4.960019 4.302056 0.000000 40 H 4.753328 4.298055 4.959663 2.479334 0.000000 41 H 8.258018 8.867477 10.173477 7.452276 5.538341 42 H 11.070584 12.230881 13.938234 11.673669 9.567540 43 H 9.655069 11.096184 13.091527 11.582425 9.261756 44 H 5.956408 7.008762 8.972768 8.261432 6.070511 45 H 4.828866 5.473663 7.276940 6.600816 4.537962 46 H 5.804515 6.861494 8.438857 6.353953 4.009639 47 H 5.388485 6.969268 8.867953 7.527722 5.133094 48 H 6.710680 8.105673 9.918602 8.071395 5.681056 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523197 6.480487 6.127446 4.755515 4.377116 47 H 4.896289 6.911276 6.020661 4.916139 4.848291 48 H 3.518214 5.184321 4.622890 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993678027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2391 2227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3024 2459. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000011 -0.000003047 -0.000001263 2 9 -0.000001037 -0.000001305 -0.000000221 3 9 0.000001062 0.000003005 0.000000979 4 8 0.000000471 0.000000867 0.000000279 5 7 -0.000001992 0.000000582 0.000000980 6 7 -0.000002242 0.000001600 0.000001265 7 7 -0.000002829 0.000002233 0.000001835 8 7 0.000000612 -0.000000917 -0.000000565 9 7 0.000001277 0.000001218 0.000000139 10 6 -0.000002658 0.000002246 0.000001637 11 6 -0.000002637 0.000001272 0.000001322 12 6 -0.000001412 -0.000000223 0.000000290 13 6 -0.000000097 -0.000000075 0.000000108 14 6 0.000000558 -0.000001100 -0.000000661 15 6 0.000001894 -0.000000881 -0.000000916 16 6 0.000000563 -0.000001592 -0.000000721 17 6 0.000000108 -0.000002709 -0.000001149 18 6 0.000000442 -0.000001524 -0.000000950 19 6 0.000001100 0.000000760 -0.000000038 20 6 0.000000602 -0.000000979 -0.000000557 21 6 0.000000138 -0.000001510 -0.000000627 22 6 0.000000332 -0.000000958 -0.000000486 23 6 0.000000984 0.000000151 -0.000000175 24 6 0.000001402 0.000000726 -0.000000121 25 6 0.000001278 0.000000135 -0.000000335 26 6 -0.000000078 0.000000427 0.000000214 27 6 0.000000601 0.000001514 0.000000458 28 6 0.000000575 0.000001974 0.000000538 29 6 0.000000073 0.000001252 0.000000554 30 6 -0.000000366 0.000000125 0.000000153 31 6 -0.000000451 -0.000000227 -0.000000108 32 1 -0.000002886 0.000003004 0.000002093 33 1 -0.000002662 0.000000874 0.000001067 34 1 0.000000485 0.000000586 0.000000063 35 1 0.000000128 -0.000001770 -0.000000791 36 1 0.000000021 -0.000003402 -0.000001435 37 1 -0.000000314 -0.000002379 -0.000000911 38 1 -0.000000007 -0.000001385 -0.000000578 39 1 0.000001867 0.000001598 0.000000129 40 1 0.000001555 0.000000585 -0.000000197 41 1 0.000000909 0.000002087 0.000000638 42 1 0.000000164 0.000001579 0.000000641 43 1 -0.000000792 -0.000000445 0.000000068 44 1 -0.000001915 -0.000000927 0.000000170 45 1 -0.000001525 -0.000000607 0.000000171 46 1 0.000002336 -0.000000188 -0.000000750 47 1 0.000002360 -0.000001647 -0.000001380 48 1 0.000002014 -0.000000603 -0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000032 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.05D-11 DEPred=-3.66D-11 R= 5.59D-01 Trust test= 5.59D-01 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.84687218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08672 -0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12098 -0.00000 0.00000 -0.00000 -0.00000 3.12098 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23395 0.00000 0.00000 -0.00000 -0.00000 1.23395 D6 -0.88609 -0.00000 0.00000 -0.00000 -0.00000 -0.88609 D7 -2.98416 0.00000 0.00000 -0.00000 -0.00000 -2.98416 D8 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 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-3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000019 0.000004 NO Predicted change in Energy=-7.058460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946486 6.664020 2 9 0 -2.012782 10.802646 2.890063 3 9 0 2.348972 9.531826 -0.058562 4 8 0 1.107071 8.410637 4.440557 5 7 0 1.134673 11.169470 5.058022 6 7 0 2.181907 10.899853 5.863003 7 7 0 2.704224 12.552587 4.414230 8 7 0 -0.482833 7.355934 6.490472 9 7 0 3.712421 4.226381 12.040524 10 6 0 3.095891 11.753400 5.441940 11 6 0 1.464777 12.150859 4.199208 12 6 0 -0.086658 10.392509 5.137514 13 6 0 -0.045103 9.172607 4.181972 14 6 0 -1.330109 8.307391 4.365564 15 6 0 -1.303061 7.078793 3.446444 16 6 0 -1.462960 7.860297 5.798202 17 6 0 -2.194791 7.255421 8.035229 18 6 0 -0.875937 7.013137 7.769421 19 6 0 2.938032 4.699536 11.321373 20 6 0 0.107561 6.424900 8.696866 21 6 0 -0.142930 6.372935 10.074328 22 6 0 0.779632 5.805041 10.938665 23 6 0 1.975821 5.286803 10.428240 24 6 0 2.242472 5.340926 9.055919 25 6 0 1.310300 5.907905 8.199590 26 6 0 0.060298 9.664761 2.743495 27 6 0 1.174479 9.354225 1.964874 28 6 0 1.264595 9.844087 0.671031 29 6 0 0.284931 10.642494 0.103243 30 6 0 -0.831517 10.958377 0.871052 31 6 0 -0.921441 10.467671 2.162812 32 1 0 4.075760 11.805685 5.894795 33 1 0 0.778532 12.534880 3.456730 34 1 0 0.975840 7.977035 5.303248 35 1 0 -2.195575 8.927440 4.118262 36 1 0 -2.751348 7.050655 8.937686 37 1 0 -1.057018 6.793732 10.479170 38 1 0 0.584489 5.767930 12.004326 39 1 0 3.171552 4.938122 8.668729 40 1 0 1.505984 5.947375 7.134326 41 1 0 1.965206 8.737783 2.372433 42 1 0 0.398068 11.004574 -0.911457 43 1 0 -1.631132 11.579057 0.484332 44 1 0 -0.934587 11.038115 4.903018 45 1 0 -0.171762 10.052264 6.171079 46 1 0 -0.414861 6.478794 3.655057 47 1 0 -2.190687 6.464230 3.610639 48 1 0 -1.282620 7.385441 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827377 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661095 4.226017 4.800151 0.000000 5 N 5.455171 3.839411 5.507797 2.827222 0.000000 6 N 5.986273 5.142298 6.079830 3.061833 1.348105 7 N 7.641773 5.256950 5.408981 4.439295 2.188829 8 N 2.555538 5.213781 7.459455 2.800419 4.383069 9 N 9.343931 12.639468 13.281364 9.058441 10.178733 10 C 7.259331 5.789175 5.979030 4.016496 2.082005 11 C 6.584715 3.952841 5.076390 3.765032 1.345234 12 C 4.072760 2.988177 5.802782 2.416311 1.449702 13 C 4.022294 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840070 15 C 3.723108 3.831494 5.624925 2.927594 5.027262 16 C 1.734242 4.173367 7.185159 2.958232 4.271556 17 C 1.717014 6.252092 9.557052 5.015823 5.938760 18 C 2.539577 6.281793 8.832958 4.119061 5.354376 19 C 8.188858 11.525862 12.377436 8.029341 9.183775 20 C 3.984579 7.574924 9.556905 4.801910 6.066885 21 C 4.696789 8.644787 10.902459 6.119976 7.057077 22 C 6.071794 9.876923 11.717113 7.008692 7.967755 23 C 6.755484 10.156652 11.319561 6.809215 8.009528 24 C 6.293527 9.271211 10.032385 5.658077 7.154183 25 C 4.977554 7.949367 9.077925 4.520542 6.130609 26 C 5.240624 2.369373 3.620390 2.355542 2.962340 27 C 6.417442 3.621123 2.346331 2.650265 3.586678 28 C 7.575652 4.072363 1.343759 4.035953 4.584670 29 C 7.801422 3.615453 2.349474 4.946654 5.054660 30 C 6.868315 2.344364 3.607595 4.794837 4.630461 31 C 5.548492 1.353561 4.062746 3.678909 3.619719 32 H 8.064191 6.863296 6.602627 4.738594 3.123292 33 H 6.733508 3.333643 4.882816 4.252673 2.134318 34 H 4.167513 4.768585 5.749075 0.974407 3.205776 35 H 2.834131 2.249063 6.201939 3.358338 4.123154 36 H 2.452942 7.155184 10.634940 6.079566 6.864225 37 H 4.417862 8.635938 11.407967 6.615325 7.303386 38 H 6.771309 10.731448 12.759059 8.029172 8.816489 39 H 7.120639 9.729488 9.896684 5.847895 7.484369 40 H 4.918401 7.346369 8.080628 3.671946 5.631979 41 H 6.582736 4.511761 2.586023 2.262864 3.716890 42 H 8.833880 4.506055 2.588908 5.989595 6.017014 43 H 7.290977 2.556563 4.508561 5.760934 5.360604 44 H 4.095645 2.295634 6.137420 3.359446 2.079210 45 H 3.531155 3.836338 6.740429 2.706485 2.047882 46 H 4.207337 4.672715 5.545335 2.581726 5.135349 47 H 3.480933 4.401447 6.594064 3.918223 5.940725 48 H 4.619036 3.528780 4.881749 3.306444 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478160 6.439978 0.000000 9 N 9.221684 11.335895 7.628718 0.000000 10 C 1.319547 1.359518 5.765796 10.028830 0.000000 11 C 2.201706 1.320549 5.659893 11.372577 2.088753 12 C 2.435184 3.602513 3.347871 10.005283 3.474669 13 C 3.281587 4.363142 2.970030 10.017034 4.256038 14 C 4.614914 5.856612 2.477576 10.049217 5.711658 15 C 5.708350 6.852545 3.164757 10.351306 6.721960 16 C 4.746383 6.426382 1.301641 8.885747 6.005522 17 C 6.095566 8.072914 2.308068 7.753234 7.412711 18 C 5.300132 7.400025 1.381214 6.860128 6.607775 19 C 8.295146 10.461056 6.488171 1.157901 9.184207 20 C 5.688487 7.914049 2.466488 5.385959 6.922252 21 C 6.605536 8.850485 3.731735 4.830875 7.803742 22 C 7.327061 9.581319 4.877039 3.508207 8.423896 23 C 7.238106 9.459942 5.082548 2.596100 8.242246 24 C 6.410932 8.588745 4.250772 3.508679 7.410061 25 C 5.580222 7.773273 2.869355 4.832234 6.705430 26 C 3.969635 4.256905 4.434581 11.373158 4.567148 27 C 4.312689 4.309174 5.217364 11.586831 4.640889 28 C 5.377051 4.839426 6.565843 12.915721 5.455336 29 C 6.069562 5.299627 7.224100 13.979015 6.134924 30 C 5.831271 5.253293 6.684089 13.810295 6.078619 31 C 4.848604 4.749864 5.348264 12.569629 5.342728 32 H 2.099577 2.151986 6.398116 9.764622 1.080719 33 H 3.230004 2.150677 6.133197 12.301235 3.149908 34 H 3.211041 4.971251 1.980655 8.182125 4.332988 35 H 5.108511 6.102239 3.321219 10.943793 6.143110 36 H 6.971872 8.971966 3.350852 7.706130 8.278059 37 H 6.975662 9.170324 4.068842 5.637080 8.198698 38 H 8.161141 10.398769 5.836396 3.487355 9.230271 39 H 6.662861 8.734943 4.893377 3.488284 7.540948 40 H 5.157535 7.243171 2.520710 5.648094 6.253152 41 H 4.111641 4.389513 4.986045 10.810990 4.449076 42 H 7.006166 6.006467 8.299224 14.989418 6.942957 43 H 6.628023 5.931878 7.431493 14.702415 6.852228 44 H 3.263927 3.971585 4.035164 10.905888 4.128780 45 H 2.520531 4.196360 2.732942 9.136639 3.755406 46 H 5.582472 6.869935 2.968766 9.613734 6.583298 47 H 6.623252 7.853280 3.464872 10.531743 7.699149 48 H 6.029792 6.830697 4.169726 11.309425 6.893065 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339165 1.550145 0.000000 14 C 4.755135 2.547507 1.559982 0.000000 15 C 5.826958 3.914086 2.550984 1.534590 0.000000 16 C 5.434828 2.956825 2.518864 1.506650 2.483361 17 C 7.216149 4.762593 4.810857 3.914174 4.677961 18 C 6.679937 4.355462 4.268886 3.669824 4.344522 19 C 10.412393 8.933017 8.937477 8.922831 9.255389 20 C 7.406590 5.333725 5.287482 4.936684 5.475798 21 C 8.395604 6.366496 6.524384 6.143411 6.765573 22 C 9.282194 7.446387 7.594312 7.342916 7.879938 23 C 9.283171 7.636349 7.628857 7.537185 7.918823 24 C 8.400455 6.804207 6.608338 6.600203 6.859825 25 C 7.416293 5.607092 5.351322 5.237275 5.549147 26 C 3.205050 2.506499 1.523989 2.531164 3.006679 27 C 3.591334 3.568494 2.536906 3.623829 3.675711 28 C 4.220107 4.698523 3.806954 4.769013 4.684296 29 C 4.521518 5.054152 4.348048 5.121370 5.137964 30 C 4.215637 4.367804 3.843125 4.414513 4.680402 31 C 3.560066 3.090528 2.553854 3.112224 3.643877 32 H 3.132314 4.460523 5.181541 6.618158 7.567671 33 H 1.081516 2.857156 3.536839 4.810822 5.839693 34 H 4.344971 2.644028 1.931055 2.511132 3.073752 35 H 4.878029 2.762758 2.165340 1.093001 2.159957 36 H 8.138856 5.719254 5.868838 4.950112 5.679090 37 H 8.631118 6.513531 6.807181 6.304120 7.042800 38 H 10.121095 8.306039 8.554381 8.274372 8.861069 39 H 8.655245 7.268820 6.957637 7.080547 7.202561 40 H 6.862932 5.126693 4.639438 4.612932 4.771930 41 H 3.903412 3.820202 2.739497 3.875165 3.819335 42 H 5.345160 6.099150 5.430978 6.173195 6.107119 43 H 4.869488 5.044344 4.688181 5.085113 5.397603 44 H 2.736877 1.091228 2.188882 2.811076 4.234809 45 H 3.312196 1.091452 2.178620 2.765182 4.188675 46 H 6.000122 4.197924 2.769655 2.164778 1.091979 47 H 6.785763 4.710590 3.502179 2.169735 1.092029 48 H 5.787985 4.239838 2.811938 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715928 3.024374 2.501950 3.721251 1.401016 22 C 5.973077 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195764 4.264044 1.438200 2.789859 24 C 5.539871 4.939271 3.765082 2.455090 2.421108 25 C 4.155655 3.758786 2.487210 3.722257 1.400410 26 C 3.861041 6.236408 5.759130 10.320600 6.778020 27 C 4.886953 7.253011 6.586173 10.598128 7.418826 28 C 6.137007 8.538146 7.936201 11.945567 8.800204 29 C 6.574823 8.974278 8.560965 12.969353 9.574440 30 C 5.854368 8.178986 7.946973 12.751148 9.092724 31 C 4.506407 6.813608 6.585586 11.491134 7.752207 32 H 6.800943 8.037796 7.141571 9.013297 7.249210 33 H 5.688453 7.594470 7.199042 11.309671 8.077195 34 H 2.491255 4.247040 3.231128 7.128115 3.831406 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209845 6.601421 2.936481 37 H 4.818072 2.735057 2.724641 4.588614 2.160762 38 H 6.861926 5.068605 4.649495 2.673398 3.405637 39 H 6.185283 5.879526 4.636443 2.673570 3.405780 40 H 3.776126 4.027201 2.685655 4.597741 2.150616 41 H 4.925261 7.181241 6.338295 9.865969 6.985608 42 H 7.639989 10.041028 9.639103 13.994536 10.647895 43 H 6.488041 8.719380 8.630786 13.625217 9.850589 44 H 3.343510 5.070269 4.941675 9.816824 6.063094 45 H 2.571176 3.923012 3.505260 8.052828 4.428926 46 H 2.756834 4.791367 4.174459 8.554534 5.069090 47 H 2.695185 4.494774 4.396059 9.427264 5.581504 48 H 3.437663 5.711762 5.399373 10.229843 6.521312 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038565 9.087116 9.049367 7.956389 6.741324 27 C 8.739960 9.658237 9.424151 8.217670 7.125114 28 C 10.121858 11.044156 10.792488 9.567709 8.495576 29 C 10.855170 11.876533 11.753641 10.587209 9.434964 30 C 10.305372 11.424075 11.462448 10.392170 9.154349 31 C 8.942316 10.082131 10.176090 9.154714 7.887638 32 H 8.048640 8.503694 8.213263 7.426086 6.909679 33 H 9.089073 10.063303 10.127688 9.232931 8.166657 34 H 5.156354 6.042680 5.873913 4.757727 3.575187 35 H 6.798056 8.069642 8.394676 7.545846 6.169764 36 H 2.924910 4.245384 5.261088 5.279714 4.283415 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328020 9.131642 8.763869 7.502300 6.510981 42 H 11.934497 12.946278 12.797301 11.611517 10.479474 43 H 11.013014 12.183765 12.307879 11.286771 10.016946 44 H 7.009498 8.170229 8.489766 7.732933 6.498150 45 H 5.364106 6.455534 6.741301 6.028891 4.846346 46 H 6.425900 7.411592 7.280948 6.125804 4.894372 47 H 6.780922 7.934562 8.076249 7.110962 5.798696 48 H 7.825974 8.926860 8.916394 7.805803 6.523927 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535176 5.465470 6.248057 7.018936 7.073704 33 H 3.043377 3.535389 3.903427 3.882093 3.429774 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742735 4.022001 4.969549 5.021424 4.065677 36 H 7.287448 8.326984 9.605656 10.008380 9.166603 37 H 8.326576 9.166730 10.530629 11.147809 10.474304 38 H 10.060967 10.677088 12.063216 12.864170 12.365096 39 H 8.193253 8.272359 9.574348 10.688310 10.633521 40 H 5.931978 6.199981 7.550948 8.542320 8.354798 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989527 4.916483 4.968055 4.034070 45 H 3.457216 4.471218 5.688320 6.113557 5.417250 46 H 3.347702 3.694703 4.801060 5.517380 5.290647 47 H 4.007777 4.731275 5.657181 5.990693 5.435994 48 H 2.667941 3.178252 3.939113 4.281679 3.911748 31 32 33 34 35 31 C 0.000000 32 H 6.378871 0.000000 33 H 2.972791 4.165045 0.000000 34 H 4.434555 4.961652 4.921636 0.000000 35 H 2.796340 7.125307 4.721923 3.516438 0.000000 36 H 7.805349 8.858831 8.519251 5.287651 5.201735 37 H 9.092746 8.513611 9.254441 5.685322 6.805158 38 H 11.009577 9.271992 10.903699 7.066665 8.938751 39 H 9.468656 7.461616 9.518518 5.038115 8.088724 40 H 7.144328 6.516132 7.579520 2.784497 5.628408 41 H 3.371822 5.125768 4.123329 3.185476 4.516192 42 H 3.388288 7.777677 4.644099 6.937029 6.028229 43 H 2.134511 7.867216 3.944012 6.556891 4.533776 44 H 2.798983 5.164916 2.695705 3.630444 2.580868 45 H 4.098877 4.603506 3.799228 2.525212 3.094367 46 H 4.288888 7.318325 6.175735 2.625893 3.062902 47 H 4.442379 8.544990 6.759640 3.896203 2.514977 48 H 3.112240 7.776661 5.646716 3.726863 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304981 0.000000 38 H 4.709296 2.464328 0.000000 39 H 6.294114 4.960019 4.302056 0.000000 40 H 4.753337 4.298056 4.959663 2.479334 0.000000 41 H 8.258016 8.867489 10.173484 7.452250 5.538311 42 H 11.070588 12.230898 13.938244 11.673646 9.567516 43 H 9.655077 11.096204 13.091541 11.582407 9.261737 44 H 5.956425 7.008798 8.972793 8.261408 6.070482 45 H 4.828874 5.473696 7.276963 6.600791 4.537928 46 H 5.804512 6.861492 8.438858 6.353970 4.009660 47 H 5.388475 6.969254 8.867943 7.527740 5.133117 48 H 6.710675 8.105671 9.918603 8.071408 5.681069 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483769 5.965334 4.505838 0.000000 45 H 4.552385 7.168956 6.066297 1.778141 0.000000 46 H 3.523191 6.480477 6.127438 4.755515 4.377117 47 H 4.896288 6.911275 6.020661 4.916142 4.848288 48 H 3.518220 5.184318 4.622884 4.442623 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994920098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3124 1516. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000265 -0.000002998 -0.000001392 2 9 -0.000000852 -0.000001407 -0.000000309 3 9 0.000001213 0.000002995 0.000000835 4 8 0.000000507 0.000000813 0.000000189 5 7 -0.000001994 0.000001226 0.000000809 6 7 -0.000001889 0.000001078 0.000001171 7 7 -0.000003293 0.000002355 0.000001992 8 7 0.000000621 -0.000000967 -0.000000458 9 7 0.000001235 0.000001221 0.000000147 10 6 -0.000002712 0.000002296 0.000001731 11 6 -0.000002506 0.000001072 0.000001098 12 6 -0.000001621 -0.000000552 0.000000291 13 6 -0.000000215 0.000000267 -0.000000102 14 6 0.000000663 -0.000001151 -0.000000585 15 6 0.000001957 -0.000000794 -0.000000851 16 6 0.000000108 -0.000001516 -0.000000967 17 6 0.000000150 -0.000002737 -0.000001261 18 6 0.000000460 -0.000001638 -0.000000543 19 6 0.000001147 0.000000771 -0.000000055 20 6 0.000000643 -0.000000968 -0.000000526 21 6 0.000000212 -0.000001437 -0.000000838 22 6 0.000000599 -0.000000993 -0.000000568 23 6 0.000000841 0.000000208 -0.000000203 24 6 0.000001324 0.000000635 0.000000043 25 6 0.000001133 0.000000099 -0.000000226 26 6 -0.000000015 0.000000441 0.000000121 27 6 0.000000584 0.000001544 0.000000428 28 6 0.000000407 0.000001888 0.000000962 29 6 0.000000213 0.000001262 0.000000327 30 6 -0.000000416 0.000000132 0.000000226 31 6 -0.000000591 -0.000000234 0.000000295 32 1 -0.000002869 0.000003016 0.000002096 33 1 -0.000002565 0.000000828 0.000001198 34 1 0.000000505 0.000000541 0.000000135 35 1 0.000000125 -0.000001751 -0.000000813 36 1 0.000000063 -0.000003412 -0.000001419 37 1 -0.000000300 -0.000002278 -0.000000901 38 1 0.000000044 -0.000001311 -0.000000574 39 1 0.000001805 0.000001530 0.000000128 40 1 0.000001512 0.000000526 -0.000000264 41 1 0.000000876 0.000002128 0.000000591 42 1 0.000000151 0.000001598 0.000000613 43 1 -0.000000821 -0.000000421 0.000000037 44 1 -0.000001906 -0.000000885 0.000000107 45 1 -0.000001471 -0.000000546 0.000000270 46 1 0.000002322 -0.000000195 -0.000000768 47 1 0.000002328 -0.000001662 -0.000001383 48 1 0.000002027 -0.000000615 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003412 RMS 0.000001286 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 0.000000119 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= -1.50D-11 DEPred=-7.06D-12 R= 2.13D+00 Trust test= 2.13D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.61856831D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16727 0.83273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -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 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.061529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.946490 6.664019 2 9 0 -2.012782 10.802642 2.890066 3 9 0 2.348976 9.531837 -0.058561 4 8 0 1.107075 8.410637 4.440556 5 7 0 1.134668 11.169473 5.058020 6 7 0 2.181908 10.899856 5.862995 7 7 0 2.704208 12.552604 4.414231 8 7 0 -0.482831 7.355928 6.490470 9 7 0 3.712414 4.226372 12.040527 10 6 0 3.095885 11.753412 5.441933 11 6 0 1.464763 12.150869 4.199211 12 6 0 -0.086659 10.392506 5.137515 13 6 0 -0.045100 9.172605 4.181972 14 6 0 -1.330104 8.307386 4.365561 15 6 0 -1.303051 7.078787 3.446443 16 6 0 -1.462957 7.860293 5.798200 17 6 0 -2.194788 7.255425 8.035228 18 6 0 -0.875936 7.013136 7.769421 19 6 0 2.938026 4.699529 11.321375 20 6 0 0.107561 6.424898 8.696866 21 6 0 -0.142919 6.372958 10.074331 22 6 0 0.779641 5.805062 10.938669 23 6 0 1.975817 5.286797 10.428241 24 6 0 2.242457 5.340895 9.055918 25 6 0 1.310287 5.907876 8.199588 26 6 0 0.060301 9.664761 2.743496 27 6 0 1.174483 9.354230 1.964874 28 6 0 1.264597 9.844094 0.671033 29 6 0 0.284932 10.642499 0.103246 30 6 0 -0.831517 10.958378 0.871055 31 6 0 -0.921440 10.467671 2.162814 32 1 0 4.075756 11.805700 5.894783 33 1 0 0.778511 12.534891 3.456740 34 1 0 0.975844 7.977033 5.303246 35 1 0 -2.195572 8.927432 4.118257 36 1 0 -2.751344 7.050663 8.937687 37 1 0 -1.056997 6.793777 10.479174 38 1 0 0.584507 5.767971 12.004332 39 1 0 3.171527 4.938070 8.668725 40 1 0 1.505963 5.947327 7.134322 41 1 0 1.965210 8.737788 2.372432 42 1 0 0.398068 11.004581 -0.911454 43 1 0 -1.631133 11.579058 0.484335 44 1 0 -0.934590 11.038108 4.903020 45 1 0 -0.171759 10.052259 6.171080 46 1 0 -0.414852 6.478789 3.655061 47 1 0 -2.190677 6.464224 3.610635 48 1 0 -1.282605 7.385434 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827369 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661094 4.226017 4.800152 0.000000 5 N 5.455164 3.839405 5.507794 2.827225 0.000000 6 N 5.986271 5.142293 6.079820 3.061831 1.348105 7 N 7.641764 5.256942 5.408982 4.439304 2.188829 8 N 2.555538 5.213780 7.459458 2.800421 4.383074 9 N 9.343930 12.639468 13.281372 9.058445 10.178744 10 C 7.259327 5.789168 5.979021 4.016500 2.082005 11 C 6.584704 3.952833 5.076395 3.765040 1.345234 12 C 4.072751 2.988175 5.802781 2.416311 1.449702 13 C 4.022291 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723112 3.831497 5.624927 2.927591 5.027262 16 C 1.734242 4.173364 7.185160 2.958232 4.271556 17 C 1.717015 6.252086 9.557053 5.015824 5.938755 18 C 2.539577 6.281789 8.832961 4.119063 5.354377 19 C 8.188858 11.525861 12.377444 8.029345 9.183784 20 C 3.984579 7.574921 9.556909 4.801913 6.066889 21 C 4.696789 8.644776 10.902456 6.119971 7.057064 22 C 6.071795 9.876914 11.717112 7.008688 7.967746 23 C 6.755483 10.156651 11.319568 6.809219 8.009536 24 C 6.293525 9.271217 10.032400 5.658089 7.154208 25 C 4.977553 7.949374 9.077939 4.520556 6.130635 26 C 5.240620 2.369373 3.620390 2.355542 2.962338 27 C 6.417440 3.621123 2.346331 2.650266 3.586676 28 C 7.575650 4.072363 1.343759 4.035953 4.584667 29 C 7.801418 3.615453 2.349474 4.946654 5.054656 30 C 6.868310 2.344365 3.607594 4.794837 4.630456 31 C 5.548486 1.353561 4.062746 3.678909 3.619714 32 H 8.064190 6.863289 6.602615 4.738596 3.123292 33 H 6.733494 3.333634 4.882830 4.252684 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205781 35 H 2.834130 2.249062 6.201937 3.358337 4.123154 36 H 2.452943 7.155177 10.634941 6.079566 6.864219 37 H 4.417863 8.635919 11.407957 6.615312 7.303357 38 H 6.771310 10.731434 12.759053 8.029164 8.816470 39 H 7.120638 9.729500 9.896707 5.847914 7.484408 40 H 4.918398 7.346384 8.080652 3.671972 5.632024 41 H 6.582737 4.511761 2.586023 2.262865 3.716890 42 H 8.833876 4.506055 2.588908 5.989595 6.017009 43 H 7.290971 2.556563 4.508561 5.760934 5.360598 44 H 4.095631 2.295632 6.137422 3.359446 2.079210 45 H 3.531149 3.836339 6.740428 2.706484 2.047882 46 H 4.207339 4.672720 5.545343 2.581724 5.135351 47 H 3.480942 4.401448 6.594065 3.918222 5.940725 48 H 4.619041 3.528786 4.881747 3.306438 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478168 6.439986 0.000000 9 N 9.221700 11.335917 7.628718 0.000000 10 C 1.319547 1.359518 5.765805 10.028853 0.000000 11 C 2.201706 1.320549 5.659898 11.372591 2.088753 12 C 2.435184 3.602513 3.347871 10.005285 3.474669 13 C 3.281585 4.363144 2.970032 10.017037 4.256037 14 C 4.614914 5.856613 2.477575 10.049217 5.711659 15 C 5.708347 6.852548 3.164754 10.351302 6.721959 16 C 4.746386 6.426384 1.301641 8.885747 6.005526 17 C 6.095568 8.072911 2.308068 7.753233 7.412712 18 C 5.300137 7.400029 1.381214 6.860128 6.607781 19 C 8.295161 10.461076 6.488171 1.157900 9.184228 20 C 5.688496 7.914058 2.466488 5.385959 6.922264 21 C 6.605526 8.850474 3.731732 4.830875 7.803733 22 C 7.327056 9.581313 4.877037 3.508207 8.423892 23 C 7.238120 9.459959 5.082548 2.596100 8.242265 24 C 6.410965 8.588784 4.250774 3.508679 7.410101 25 C 5.580256 7.773310 2.869357 4.832234 6.705469 26 C 3.969628 4.256904 4.434582 11.373162 4.567143 27 C 4.312680 4.309177 5.217367 11.586837 4.640883 28 C 5.377040 4.839425 6.565845 12.915727 5.455328 29 C 6.069552 5.299622 7.224102 13.979020 6.134913 30 C 5.831262 5.253284 6.684090 13.810298 6.078609 31 C 4.848597 4.749858 5.348264 12.569632 5.342720 32 H 2.099577 2.151986 6.398127 9.764650 1.080719 33 H 3.230004 2.150677 6.133201 12.301247 3.149908 34 H 3.211043 4.971261 1.980658 8.182129 4.332995 35 H 5.108512 6.102238 3.321219 10.943794 6.143110 36 H 6.971872 8.971960 3.350852 7.706128 8.278058 37 H 6.975636 9.170294 4.068838 5.637080 8.198671 38 H 8.161125 10.398751 5.836394 3.487355 9.230255 39 H 6.662909 8.735000 4.893380 3.488284 7.541008 40 H 5.157588 7.243229 2.520715 5.648094 6.253211 41 H 4.111633 4.389519 4.986048 10.810997 4.449073 42 H 7.006155 6.006461 8.299225 14.989424 6.942945 43 H 6.628015 5.931868 7.431492 14.702417 6.852217 44 H 3.263928 3.971582 4.035162 10.905888 4.128779 45 H 2.520533 4.196359 2.732943 9.136639 3.755406 46 H 5.582470 6.869942 2.968761 9.613728 6.583300 47 H 6.623252 7.853282 3.464870 10.531740 7.699150 48 H 6.029786 6.830697 4.169723 11.309420 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339167 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826961 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956823 2.518863 1.506650 2.483361 17 C 7.216143 4.762586 4.810855 3.914174 4.677964 18 C 6.679937 4.355459 4.268885 3.669824 4.344522 19 C 10.412406 8.933019 8.937479 8.922831 9.255386 20 C 7.406595 5.333724 5.287482 4.936683 5.475796 21 C 8.395590 6.366481 6.524376 6.143408 6.765574 22 C 9.282185 7.446375 7.594307 7.342914 7.879938 23 C 9.283182 7.636350 7.628859 7.537185 7.918820 24 C 8.400486 6.804221 6.608348 6.600205 6.859818 25 C 7.416323 5.607107 5.351333 5.237277 5.549140 26 C 3.205051 2.506499 1.523988 2.531164 3.006680 27 C 3.591339 3.568493 2.536906 3.623829 3.675712 28 C 4.220109 4.698522 3.806954 4.769013 4.684297 29 C 4.521517 5.054151 4.348048 5.121370 5.137967 30 C 4.215632 4.367803 3.843125 4.414513 4.680406 31 C 3.560061 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181540 6.618160 7.567670 33 H 1.081516 2.857156 3.536843 4.810822 5.839698 34 H 4.344979 2.644028 1.931055 2.511132 3.073748 35 H 4.878027 2.762760 2.165340 1.093001 2.159957 36 H 8.138846 5.719246 5.868835 4.950112 5.679094 37 H 8.631086 6.513503 6.807167 6.304115 7.042803 38 H 10.121075 8.306020 8.554371 8.274369 8.861071 39 H 8.655291 7.268844 6.957653 7.080550 7.202552 40 H 6.862981 5.126723 4.639459 4.612937 4.771919 41 H 3.903421 3.820202 2.739498 3.875165 3.819335 42 H 5.345158 6.099150 5.430978 6.173195 6.107122 43 H 4.869481 5.044342 4.688180 5.085113 5.397607 44 H 2.736874 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188676 46 H 6.000129 4.197924 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169734 1.092029 48 H 5.787986 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501950 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939269 3.765081 2.455090 2.421107 25 C 4.155656 3.758784 2.487210 3.722257 1.400410 26 C 3.861041 6.236406 5.759130 10.320604 6.778021 27 C 4.886954 7.253011 6.586174 10.598134 7.418829 28 C 6.137007 8.538146 7.936202 11.945573 8.800207 29 C 6.574822 8.974276 8.560965 12.969358 9.574442 30 C 5.854366 8.178982 7.946971 12.751151 9.092724 31 C 4.506405 6.813603 6.585584 11.491135 7.752206 32 H 6.800948 8.037800 7.141581 9.013324 7.249225 33 H 5.688451 7.594460 7.199040 11.309681 8.077197 34 H 2.491256 4.247041 3.231130 7.128118 3.831409 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818068 2.735061 2.724641 4.588615 2.160761 38 H 6.861924 5.068608 4.649495 2.673397 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776128 4.027196 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338298 9.865976 6.985613 42 H 7.639988 10.041026 9.639103 13.994541 10.647897 43 H 6.488039 8.719375 8.630784 13.625219 9.850588 44 H 3.343504 5.070258 4.941668 9.816823 6.063089 45 H 2.571176 3.923006 3.505256 8.052827 4.428923 46 H 2.756833 4.791368 4.174456 8.554527 5.069085 47 H 2.695186 4.494780 4.396061 9.427262 5.581505 48 H 3.437663 5.711765 5.399372 10.229838 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038558 9.087111 9.049369 7.956400 6.741335 27 C 8.739955 9.658233 9.424156 8.217683 7.125128 28 C 10.121852 11.044153 10.792493 9.567722 8.495589 29 C 10.855163 11.876528 11.753645 10.587221 9.434976 30 C 10.305364 11.424068 11.462450 10.392180 9.154359 31 C 8.942308 10.082124 10.176091 9.154723 7.887647 32 H 8.048634 8.503694 8.213286 7.426133 6.909723 33 H 9.089057 10.063292 10.127696 9.232958 8.166683 34 H 5.156349 6.042677 5.873916 4.757739 3.575200 35 H 6.798053 8.069640 8.394677 7.545849 6.169767 36 H 2.924914 4.245386 5.261086 5.279710 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328017 9.131641 8.763875 7.502315 6.510996 42 H 11.934491 12.946274 12.797306 11.611529 10.479486 43 H 11.013004 12.183757 12.307880 11.286780 10.016955 44 H 7.009480 8.170214 8.489765 7.732944 6.498162 45 H 5.364089 6.455520 6.741300 6.028904 4.846361 46 H 6.425899 7.411590 7.280942 6.125794 4.894362 47 H 6.780930 7.934568 8.076247 7.110953 5.798687 48 H 7.825974 8.926858 8.916389 7.805796 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535170 5.465462 6.248046 7.018923 7.073692 33 H 3.043384 3.535401 3.903438 3.882098 3.429773 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287446 8.326984 9.605656 10.008378 9.166599 37 H 8.326562 9.166718 10.530616 11.147795 10.474288 38 H 10.060957 10.677080 12.063208 12.864161 12.365085 39 H 8.193271 8.272380 9.574369 10.688329 10.633538 40 H 5.931999 6.200004 7.550970 8.542341 8.354816 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989528 4.916484 4.968056 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347707 3.694709 4.801068 5.517388 5.290654 47 H 4.007777 4.731275 5.657181 5.990693 5.435995 48 H 2.667941 3.178250 3.939112 4.281681 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378862 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961658 4.921645 0.000000 35 H 2.796338 7.125308 4.721920 3.516438 0.000000 36 H 7.805345 8.858834 8.519238 5.287651 5.201735 37 H 9.092729 8.513587 9.254408 5.685312 6.805153 38 H 11.009566 9.271978 10.903677 7.066658 8.938748 39 H 9.468672 7.461683 9.518561 5.038132 8.088728 40 H 7.144346 6.516197 7.579564 2.784523 5.628413 41 H 3.371822 5.125762 4.123344 3.185477 4.516191 42 H 3.388288 7.777663 4.644104 6.937029 6.028227 43 H 2.134511 7.867204 3.944007 6.556891 4.533773 44 H 2.798983 5.164916 2.695701 3.630443 2.580868 45 H 4.098877 4.603507 3.799226 2.525211 3.094372 46 H 4.288894 7.318326 6.175744 2.625888 3.062902 47 H 4.442379 8.544992 6.759642 3.896201 2.514975 48 H 3.112244 7.776655 5.646721 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304992 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753329 4.298055 4.959663 2.479334 0.000000 41 H 8.258017 8.867479 10.173478 7.452272 5.538336 42 H 11.070585 12.230883 13.938235 11.673666 9.567537 43 H 9.655071 11.096187 13.091529 11.582422 9.261754 44 H 5.956412 7.008767 8.972771 8.261428 6.070507 45 H 4.828867 5.473666 7.276942 6.600812 4.537957 46 H 5.804514 6.861494 8.438858 6.353957 4.009643 47 H 5.388483 6.969267 8.867952 7.527726 5.133098 48 H 6.710679 8.105673 9.918603 8.071398 5.681059 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965335 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523196 6.480486 6.127445 4.755515 4.377115 47 H 4.896289 6.911276 6.020662 4.916140 4.848289 48 H 3.518215 5.184321 4.622890 4.442624 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994171341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000011 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3147 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3024 2459. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000027 -0.000003031 -0.000001330 2 9 -0.000000944 -0.000001354 -0.000000303 3 9 0.000001109 0.000002992 0.000000924 4 8 0.000000460 0.000000901 0.000000208 5 7 -0.000001971 0.000000932 0.000000897 6 7 -0.000002108 0.000001369 0.000001200 7 7 -0.000003083 0.000002217 0.000001719 8 7 0.000000593 -0.000000908 -0.000000427 9 7 0.000001275 0.000001230 0.000000144 10 6 -0.000002699 0.000002274 0.000001852 11 6 -0.000002597 0.000001167 0.000001205 12 6 -0.000001456 -0.000000278 0.000000324 13 6 -0.000000100 0.000000023 0.000000006 14 6 0.000000589 -0.000001096 -0.000000649 15 6 0.000001898 -0.000000874 -0.000000917 16 6 0.000000395 -0.000001584 -0.000000787 17 6 0.000000208 -0.000002763 -0.000001218 18 6 0.000000526 -0.000001577 -0.000000813 19 6 0.000001193 0.000000702 0.000000043 20 6 0.000000587 -0.000000961 -0.000000592 21 6 0.000000177 -0.000001543 -0.000000751 22 6 0.000000293 -0.000000971 -0.000000501 23 6 0.000000906 0.000000200 -0.000000259 24 6 0.000001397 0.000000770 -0.000000145 25 6 0.000001198 0.000000185 -0.000000244 26 6 0.000000012 0.000000443 0.000000162 27 6 0.000000536 0.000001533 0.000000483 28 6 0.000000559 0.000001911 0.000000703 29 6 0.000000122 0.000001253 0.000000463 30 6 -0.000000427 0.000000140 0.000000211 31 6 -0.000000520 -0.000000223 0.000000091 32 1 -0.000002851 0.000003010 0.000002105 33 1 -0.000002587 0.000000831 0.000001153 34 1 0.000000508 0.000000551 0.000000120 35 1 0.000000124 -0.000001770 -0.000000789 36 1 0.000000002 -0.000003418 -0.000001423 37 1 -0.000000335 -0.000002400 -0.000000897 38 1 -0.000000009 -0.000001408 -0.000000568 39 1 0.000001883 0.000001617 0.000000136 40 1 0.000001576 0.000000598 -0.000000206 41 1 0.000000889 0.000002100 0.000000617 42 1 0.000000164 0.000001592 0.000000610 43 1 -0.000000803 -0.000000426 0.000000049 44 1 -0.000001901 -0.000000921 0.000000166 45 1 -0.000001514 -0.000000589 0.000000203 46 1 0.000002332 -0.000000188 -0.000000755 47 1 0.000002353 -0.000001652 -0.000001377 48 1 0.000002014 -0.000000605 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000067 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.59D-11 DEPred=-5.06D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.08259266D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67538 0.32462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 -0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 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-0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.284279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963138 7.946472 6.664013 2 9 0 -2.012778 10.802649 2.890072 3 9 0 2.348970 9.531833 -0.058564 4 8 0 1.107073 8.410630 4.440552 5 7 0 1.134676 11.169467 5.058019 6 7 0 2.181919 10.899846 5.862988 7 7 0 2.704214 12.552598 4.414227 8 7 0 -0.482832 7.355931 6.490471 9 7 0 3.712418 4.226392 12.040535 10 6 0 3.095895 11.753404 5.441925 11 6 0 1.464768 12.150865 4.199210 12 6 0 -0.086652 10.392502 5.137517 13 6 0 -0.045100 9.172603 4.181972 14 6 0 -1.330106 8.307388 4.365562 15 6 0 -1.303060 7.078792 3.446440 16 6 0 -1.462959 7.860291 5.798200 17 6 0 -2.194794 7.255408 8.035222 18 6 0 -0.875938 7.013131 7.769419 19 6 0 2.938029 4.699544 11.321381 20 6 0 0.107559 6.424898 8.696867 21 6 0 -0.142927 6.372949 10.074330 22 6 0 0.779634 5.805057 10.938669 23 6 0 1.975818 5.286807 10.428245 24 6 0 2.242464 5.340914 9.055924 25 6 0 1.310293 5.907890 8.199592 26 6 0 0.060300 9.664762 2.743497 27 6 0 1.174480 9.354227 1.964873 28 6 0 1.264594 9.844093 0.671032 29 6 0 0.284931 10.642503 0.103248 30 6 0 -0.831515 10.958385 0.871060 31 6 0 -0.921439 10.467675 2.162818 32 1 0 4.075767 11.805690 5.894772 33 1 0 0.778514 12.534888 3.456743 34 1 0 0.975844 7.977028 5.303244 35 1 0 -2.195572 8.927438 4.118262 36 1 0 -2.751352 7.050637 8.937678 37 1 0 -1.057011 6.793757 10.479171 38 1 0 0.584495 5.767960 12.004332 39 1 0 3.171541 4.938100 8.668734 40 1 0 1.505974 5.947348 7.134327 41 1 0 1.965206 8.737782 2.372428 42 1 0 0.398067 11.004587 -0.911451 43 1 0 -1.631131 11.579068 0.484343 44 1 0 -0.934583 11.038106 4.903027 45 1 0 -0.171749 10.052254 6.171083 46 1 0 -0.414863 6.478789 3.655054 47 1 0 -2.190688 6.464231 3.610632 48 1 0 -1.282616 7.385441 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827376 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661098 4.226017 4.800151 0.000000 5 N 5.455180 3.839403 5.507792 2.827226 0.000000 6 N 5.986290 5.142291 6.079814 3.061832 1.348105 7 N 7.641781 5.256937 5.408981 4.439308 2.188828 8 N 2.555538 5.213777 7.459458 2.800421 4.383070 9 N 9.343931 12.639462 13.281374 9.058445 10.178732 10 C 7.259346 5.789165 5.979017 4.016503 2.082005 11 C 6.584718 3.952829 5.076394 3.765043 1.345234 12 C 4.072765 2.988175 5.802781 2.416311 1.449703 13 C 4.022297 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440518 3.840071 15 C 3.723103 3.831496 5.624926 2.927592 5.027262 16 C 1.734242 4.173365 7.185161 2.958233 4.271559 17 C 1.717015 6.252090 9.557054 5.015827 5.938769 18 C 2.539577 6.281790 8.832962 4.119065 5.354380 19 C 8.188858 11.525856 12.377446 8.029345 9.183773 20 C 3.984579 7.574919 9.556910 4.801914 6.066887 21 C 4.696789 8.644775 10.902460 6.119975 7.057069 22 C 6.071795 9.876913 11.717116 7.008691 7.967747 23 C 6.755483 10.156646 11.319570 6.809218 8.009528 24 C 6.293526 9.271211 10.032399 5.658085 7.154192 25 C 4.977553 7.949369 9.077938 4.520551 6.130621 26 C 5.240624 2.369373 3.620390 2.355542 2.962336 27 C 6.417443 3.621123 2.346331 2.650265 3.586674 28 C 7.575652 4.072362 1.343759 4.035952 4.584664 29 C 7.801421 3.615453 2.349474 4.946654 5.054652 30 C 6.868314 2.344365 3.607595 4.794837 4.630452 31 C 5.548491 1.353561 4.062747 3.678909 3.619711 32 H 8.064209 6.863286 6.602610 4.738600 3.123292 33 H 6.733506 3.333628 4.882832 4.252686 2.134318 34 H 4.167518 4.768584 5.749076 0.974407 3.205780 35 H 2.834131 2.249062 6.201937 3.358337 4.123153 36 H 2.452943 7.155182 10.634942 6.079570 6.864236 37 H 4.417862 8.635921 11.407963 6.615320 7.303370 38 H 6.771309 10.731433 12.759059 8.029170 8.816476 39 H 7.120638 9.729492 9.896703 5.847906 7.484384 40 H 4.918399 7.346377 8.080647 3.671961 5.632001 41 H 6.582738 4.511761 2.586023 2.262864 3.716889 42 H 8.833879 4.506055 2.588908 5.989594 6.017005 43 H 7.290975 2.556563 4.508561 5.760934 5.360595 44 H 4.095644 2.295633 6.137423 3.359446 2.079210 45 H 3.531168 3.836341 6.740427 2.706483 2.047882 46 H 4.207331 4.672718 5.545341 2.581725 5.135352 47 H 3.480927 4.401447 6.594064 3.918222 5.940726 48 H 4.619033 3.528784 4.881747 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439985 0.000000 9 N 9.221687 11.335906 7.628718 0.000000 10 C 1.319548 1.359518 5.765804 10.028842 0.000000 11 C 2.201706 1.320549 5.659895 11.372580 2.088753 12 C 2.435184 3.602513 3.347865 10.005274 3.474669 13 C 3.281584 4.363145 2.970029 10.017033 4.256038 14 C 4.614916 5.856613 2.477576 10.049219 5.711661 15 C 5.708348 6.852548 3.164760 10.351313 6.721961 16 C 4.746391 6.426388 1.301641 8.885747 6.005531 17 C 6.095585 8.072925 2.308067 7.753233 7.412729 18 C 5.300144 7.400034 1.381214 6.860128 6.607789 19 C 8.295150 10.461067 6.488172 1.157900 9.184219 20 C 5.688497 7.914059 2.466488 5.385959 6.922266 21 C 6.605536 8.850483 3.731733 4.830875 7.803745 22 C 7.327061 9.581319 4.877037 3.508207 8.423900 23 C 7.238112 9.459952 5.082548 2.596101 8.242259 24 C 6.410946 8.588769 4.250774 3.508679 7.410084 25 C 5.580240 7.773297 2.869358 4.832234 6.705455 26 C 3.969625 4.256903 4.434581 11.373159 4.567141 27 C 4.312676 4.309176 5.217366 11.586837 4.640881 28 C 5.377035 4.839423 6.565845 12.915728 5.455323 29 C 6.069546 5.299616 7.224101 13.979019 6.134908 30 C 5.831257 5.253278 6.684089 13.810295 6.078603 31 C 4.848593 4.749853 5.348263 12.569628 5.342716 32 H 2.099577 2.151986 6.398127 9.764640 1.080719 33 H 3.230004 2.150677 6.133197 12.301236 3.149908 34 H 3.211042 4.971263 1.980658 8.182127 4.332996 35 H 5.108512 6.102236 3.321219 10.943793 6.143109 36 H 6.971894 8.971978 3.350852 7.706127 8.278080 37 H 6.975657 9.170311 4.068838 5.637080 8.198693 38 H 8.161136 10.398761 5.836394 3.487354 9.230268 39 H 6.662880 8.734976 4.893380 3.488284 7.540980 40 H 5.157562 7.243207 2.520715 5.648094 6.253187 41 H 4.111629 4.389522 4.986049 10.810998 4.449072 42 H 7.006149 6.006455 8.299225 14.989423 6.942939 43 H 6.628010 5.931860 7.431491 14.702413 6.852210 44 H 3.263928 3.971581 4.035154 10.905874 4.128779 45 H 2.520533 4.196359 2.732936 9.136624 3.755406 46 H 5.582472 6.869945 2.968769 9.613742 6.583304 47 H 6.623253 7.853283 3.464878 10.531755 7.699152 48 H 6.029786 6.830696 4.169729 11.309431 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755135 2.547507 1.559982 0.000000 15 C 5.826960 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956824 2.518864 1.506650 2.483361 17 C 7.216155 4.762596 4.810859 3.914174 4.677959 18 C 6.679941 4.355459 4.268886 3.669825 4.344524 19 C 10.412397 8.933008 8.937476 8.922832 9.255396 20 C 7.406593 5.333720 5.287482 4.936684 5.475801 21 C 8.395595 6.366481 6.524378 6.143409 6.765577 22 C 9.282187 7.446372 7.594307 7.342915 7.879943 23 C 9.283175 7.636341 7.628856 7.537186 7.918829 24 C 8.400470 6.804207 6.608342 6.600206 6.859830 25 C 7.416310 5.607093 5.351328 5.237278 5.549151 26 C 3.205049 2.506499 1.523988 2.531164 3.006680 27 C 3.591338 3.568493 2.536906 3.623828 3.675712 28 C 4.220107 4.698522 3.806954 4.769013 4.684296 29 C 4.521513 5.054151 4.348048 5.121370 5.137966 30 C 4.215627 4.367803 3.843125 4.414513 4.680404 31 C 3.560057 3.090527 2.553853 3.112223 3.643879 32 H 3.132314 4.460523 5.181541 6.618162 7.567673 33 H 1.081516 2.857155 3.536843 4.810820 5.839696 34 H 4.344979 2.644026 1.931055 2.511133 3.073752 35 H 4.878024 2.762759 2.165340 1.093001 2.159957 36 H 8.138862 5.719258 5.868840 4.950112 5.679087 37 H 8.631099 6.513511 6.807172 6.304116 7.042804 38 H 10.121081 8.306020 8.554373 8.274370 8.861075 39 H 8.655269 7.268824 6.957644 7.080552 7.202566 40 H 6.862960 5.126704 4.639450 4.612938 4.771933 41 H 3.903422 3.820201 2.739498 3.875165 3.819334 42 H 5.345154 6.099150 5.430978 6.173195 6.107120 43 H 4.869474 5.044343 4.688180 5.085113 5.397605 44 H 2.736874 1.091228 2.188882 2.811072 4.234807 45 H 3.312195 1.091452 2.178620 2.765186 4.188677 46 H 6.000130 4.197924 2.769657 2.164778 1.091979 47 H 6.785764 4.710590 3.502179 2.169735 1.092029 48 H 5.787985 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765081 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861041 6.236409 5.759131 10.320602 6.778021 27 C 4.886954 7.253013 6.586175 10.598134 7.418829 28 C 6.137007 8.538147 7.936203 11.945573 8.800207 29 C 6.574823 8.974278 8.560966 12.969357 9.574442 30 C 5.854367 8.178985 7.946972 12.751148 9.092723 31 C 4.506406 6.813607 6.585585 11.491132 7.752205 32 H 6.800954 8.037819 7.141590 9.013315 7.249230 33 H 5.688451 7.594469 7.199041 11.309672 8.077194 34 H 2.491258 4.247045 3.231132 7.128117 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735061 2.724641 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185285 5.879524 4.636443 2.673570 3.405780 40 H 3.776129 4.027197 2.685655 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865978 6.985614 42 H 7.639989 10.041028 9.639104 13.994541 10.647897 43 H 6.488040 8.719378 8.630784 13.625215 9.850587 44 H 3.343504 5.070265 4.941666 9.816810 6.063082 45 H 2.571180 3.923019 3.505258 8.052813 4.428917 46 H 2.756833 4.791364 4.174460 8.554541 5.069093 47 H 2.695186 4.494772 4.396063 9.427275 5.581512 48 H 3.437663 5.711761 5.399374 10.229849 6.521315 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038560 9.087112 9.049368 7.956396 6.741331 27 C 8.739958 9.658236 9.424156 8.217680 7.125125 28 C 10.121856 11.044155 10.792493 9.567720 8.495587 29 C 10.855166 11.876530 11.753644 10.587218 9.434973 30 C 10.305365 11.424069 11.462448 10.392176 9.154356 31 C 8.942309 10.082124 10.176089 9.154718 7.887643 32 H 8.048649 8.503704 8.213282 7.426116 6.909709 33 H 9.089060 10.063292 10.127688 9.232943 8.166671 34 H 5.156353 6.042679 5.873915 4.757734 3.575195 35 H 6.798052 8.069639 8.394676 7.545849 6.169767 36 H 2.924913 4.245385 5.261086 5.279710 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328022 9.131645 8.763876 7.502312 6.510993 42 H 11.934493 12.946276 12.797305 11.611527 10.479484 43 H 11.013005 12.183757 12.307877 11.286776 10.016951 44 H 7.009478 8.170209 8.489753 7.732928 6.498148 45 H 5.364089 6.455516 6.741288 6.028885 4.846344 46 H 6.425905 7.411599 7.280955 6.125810 4.894376 47 H 6.780932 7.934573 8.076258 7.110969 5.798701 48 H 7.825977 8.926864 8.916398 7.805808 6.523930 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465459 6.248041 7.018916 7.073685 33 H 3.043383 3.535402 3.903439 3.882096 3.429768 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287450 8.326986 9.605658 10.008380 9.166602 37 H 8.326566 9.166724 10.530621 11.147799 10.474291 38 H 10.060960 10.677085 12.063212 12.864164 12.365086 39 H 8.193264 8.272374 9.574364 10.688324 10.633532 40 H 5.931992 6.199997 7.550965 8.542336 8.354811 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347706 3.694708 4.801066 5.517386 5.290652 47 H 4.007776 4.731274 5.657181 5.990692 5.435994 48 H 2.667941 3.178250 3.939112 4.281680 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961660 4.921645 0.000000 35 H 2.796338 7.125308 4.721916 3.516439 0.000000 36 H 7.805349 8.858858 8.519250 5.287656 5.201735 37 H 9.092732 8.513612 9.254417 5.685319 6.805151 38 H 11.009567 9.271995 10.903681 7.066663 8.938746 39 H 9.468665 7.461653 9.518541 5.038124 8.088728 40 H 7.144340 6.516172 7.579545 2.784512 5.628413 41 H 3.371822 5.125762 4.123348 3.185477 4.516191 42 H 3.388289 7.777655 4.644102 6.937029 6.028227 43 H 2.134511 7.867197 3.944001 6.556891 4.533774 44 H 2.798984 5.164916 2.695700 3.630441 2.580866 45 H 4.098877 4.603507 3.799226 2.525207 3.094373 46 H 4.288892 7.318331 6.175744 2.625894 3.062902 47 H 4.442379 8.544995 6.759639 3.896206 2.514975 48 H 3.112243 7.776657 5.646718 3.726861 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304990 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753330 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867486 10.173484 7.452267 5.538329 42 H 11.070588 12.230888 13.938238 11.673661 9.567532 43 H 9.655075 11.096189 13.091529 11.582416 9.261749 44 H 5.956422 7.008770 8.972768 8.261408 6.070488 45 H 4.828883 5.473675 7.276942 6.600788 4.537934 46 H 5.804508 6.861496 8.438865 6.353975 4.009661 47 H 5.388473 6.969264 8.867956 7.527746 5.133118 48 H 6.710673 8.105674 9.918608 8.071413 5.681072 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523195 6.480483 6.127443 4.755514 4.377117 47 H 4.896288 6.911275 6.020660 4.916138 4.848292 48 H 3.518216 5.184319 4.622887 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993678681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000008 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1635 131. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000133 -0.000003038 -0.000001271 2 9 -0.000000981 -0.000001329 -0.000000258 3 9 0.000001085 0.000003019 0.000000959 4 8 0.000000463 0.000000874 0.000000325 5 7 -0.000002118 0.000000641 0.000000828 6 7 -0.000002142 0.000001600 0.000001385 7 7 -0.000002988 0.000002207 0.000001791 8 7 0.000000663 -0.000001004 -0.000000676 9 7 0.000001283 0.000001192 0.000000147 10 6 -0.000002625 0.000002231 0.000001637 11 6 -0.000002519 0.000001344 0.000001368 12 6 -0.000001373 -0.000000336 0.000000232 13 6 -0.000000141 -0.000000023 0.000000048 14 6 0.000000580 -0.000001118 -0.000000619 15 6 0.000001899 -0.000000884 -0.000000918 16 6 0.000000360 -0.000001525 -0.000000786 17 6 0.000000103 -0.000002642 -0.000001149 18 6 0.000000414 -0.000001560 -0.000000807 19 6 0.000001021 0.000000828 -0.000000106 20 6 0.000000601 -0.000000964 -0.000000561 21 6 0.000000186 -0.000001482 -0.000000649 22 6 0.000000443 -0.000000955 -0.000000519 23 6 0.000000988 0.000000134 -0.000000154 24 6 0.000001355 0.000000676 -0.000000044 25 6 0.000001276 0.000000094 -0.000000300 26 6 -0.000000018 0.000000425 0.000000143 27 6 0.000000544 0.000001550 0.000000493 28 6 0.000000581 0.000001929 0.000000620 29 6 0.000000097 0.000001260 0.000000506 30 6 -0.000000415 0.000000121 0.000000164 31 6 -0.000000492 -0.000000270 0.000000031 32 1 -0.000002891 0.000003004 0.000002101 33 1 -0.000002638 0.000000866 0.000001118 34 1 0.000000501 0.000000579 0.000000069 35 1 0.000000142 -0.000001794 -0.000000792 36 1 0.000000020 -0.000003391 -0.000001423 37 1 -0.000000303 -0.000002327 -0.000000902 38 1 0.000000010 -0.000001335 -0.000000590 39 1 0.000001827 0.000001554 0.000000117 40 1 0.000001533 0.000000546 -0.000000231 41 1 0.000000903 0.000002112 0.000000628 42 1 0.000000168 0.000001589 0.000000622 43 1 -0.000000804 -0.000000441 0.000000050 44 1 -0.000001910 -0.000000900 0.000000151 45 1 -0.000001536 -0.000000614 0.000000195 46 1 0.000002331 -0.000000189 -0.000000757 47 1 0.000002365 -0.000001647 -0.000001377 48 1 0.000002021 -0.000000607 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 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 0.000000364 RMS 0.000000072 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.82D-11 DEPred=-1.28D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.27985745D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 0.00000 0.00000 -0.00000 -0.00000 2.08672 A61 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12098 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 0.00001 0.00001 1.23395 D6 -0.88610 0.00000 0.00000 0.00001 0.00001 -0.88608 D7 -2.98416 -0.00000 0.00000 0.00001 0.00001 -2.98415 D8 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.752256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.946529 6.664027 2 9 0 -2.012787 10.802623 2.890060 3 9 0 2.348991 9.531861 -0.058554 4 8 0 1.107086 8.410649 4.440562 5 7 0 1.134647 11.169490 5.058019 6 7 0 2.181892 10.899883 5.862990 7 7 0 2.704168 12.552644 4.414233 8 7 0 -0.482826 7.355913 6.490466 9 7 0 3.712393 4.226318 12.040519 10 6 0 3.095858 11.753451 5.441929 11 6 0 1.464727 12.150894 4.199213 12 6 0 -0.086670 10.392507 5.137512 13 6 0 -0.045095 9.172606 4.181971 14 6 0 -1.330091 8.307374 4.365557 15 6 0 -1.303016 7.078769 3.446448 16 6 0 -1.462947 7.860291 5.798198 17 6 0 -2.194773 7.255464 8.035239 18 6 0 -0.875928 7.013144 7.769423 19 6 0 2.938010 4.699485 11.321369 20 6 0 0.107563 6.424894 8.696867 21 6 0 -0.142889 6.373012 10.074339 22 6 0 0.779666 5.805103 10.938674 23 6 0 1.975807 5.286767 10.428237 24 6 0 2.242418 5.340807 9.055906 25 6 0 1.310254 5.907801 8.199578 26 6 0 0.060306 9.664762 2.743495 27 6 0 1.174494 9.354241 1.964878 28 6 0 1.264607 9.844106 0.671036 29 6 0 0.284936 10.642501 0.103246 30 6 0 -0.831519 10.958369 0.871052 31 6 0 -0.921441 10.467661 2.162811 32 1 0 4.075728 11.805750 5.894778 33 1 0 0.778470 12.534910 3.456745 34 1 0 0.975853 7.977038 5.303248 35 1 0 -2.195564 8.927408 4.118242 36 1 0 -2.751325 7.050721 8.937705 37 1 0 -1.056937 6.793888 10.479188 38 1 0 0.584555 5.768058 12.004344 39 1 0 3.171461 4.937927 8.668706 40 1 0 1.505906 5.947209 7.134306 41 1 0 1.965227 8.737808 2.372438 42 1 0 0.398071 11.004584 -0.911454 43 1 0 -1.631141 11.579040 0.484330 44 1 0 -0.934609 11.038099 4.903014 45 1 0 -0.171769 10.052262 6.171078 46 1 0 -0.414815 6.478778 3.655081 47 1 0 -2.190640 6.464200 3.610632 48 1 0 -1.282558 7.385408 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827340 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661086 4.226015 4.800154 0.000000 5 N 5.455124 3.839398 5.507792 2.827228 0.000000 6 N 5.986237 5.142286 6.079810 3.061829 1.348105 7 N 7.641723 5.256932 5.408984 4.439311 2.188828 8 N 2.555538 5.213781 7.459463 2.800428 4.383091 9 N 9.343929 12.639477 13.281386 9.058455 10.178788 10 C 7.259291 5.789159 5.979012 4.016501 2.082005 11 C 6.584661 3.952825 5.076400 3.765048 1.345234 12 C 4.072711 2.988170 5.802781 2.416310 1.449703 13 C 4.022275 2.863180 4.882906 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440517 3.840071 15 C 3.723136 3.831505 5.624932 2.927586 5.027262 16 C 1.734241 4.173357 7.185163 2.958233 4.271552 17 C 1.717015 6.252065 9.557053 5.015818 5.938727 18 C 2.539576 6.281781 8.832964 4.119063 5.354375 19 C 8.188857 11.525869 12.377457 8.029354 9.183824 20 C 3.984578 7.574919 9.556916 4.801917 6.066903 21 C 4.696791 8.644757 10.902445 6.119955 7.057036 22 C 6.071796 9.876902 11.717104 7.008676 7.967733 23 C 6.755482 10.156656 11.319579 6.809227 8.009570 24 C 6.293522 9.271238 10.032431 5.658119 7.154286 25 C 4.977549 7.949394 9.077969 4.520590 6.130709 26 C 5.240606 2.369372 3.620390 2.355543 2.962336 27 C 6.417433 3.621123 2.346331 2.650268 3.586675 28 C 7.575642 4.072362 1.343759 4.035955 4.584664 29 C 7.801406 3.615453 2.349474 4.946656 5.054652 30 C 6.868292 2.344365 3.607594 4.794837 4.630451 31 C 5.548466 1.353561 4.062747 3.678909 3.619709 32 H 8.064156 6.863280 6.602602 4.738596 3.123292 33 H 6.733449 3.333626 4.882845 4.252695 2.134318 34 H 4.167506 4.768582 5.749078 0.974407 3.205792 35 H 2.834128 2.249059 6.201932 3.358337 4.123156 36 H 2.452945 7.155153 10.634940 6.079559 6.864182 37 H 4.417866 8.635883 11.407929 6.615280 7.303287 38 H 6.771312 10.731412 12.759034 8.029143 8.816434 39 H 7.120634 9.729535 9.896755 5.847961 7.484521 40 H 4.918392 7.346419 8.080703 3.672037 5.632142 41 H 6.582734 4.511761 2.586023 2.262868 3.716892 42 H 8.833865 4.506055 2.588907 5.989597 6.017005 43 H 7.290950 2.556564 4.508561 5.760934 5.360592 44 H 4.095583 2.295626 6.137421 3.359445 2.079209 45 H 3.531106 3.836335 6.740428 2.706483 2.047882 46 H 4.207359 4.672730 5.545361 2.581722 5.135352 47 H 3.480982 4.401451 6.594067 3.918219 5.940725 48 H 4.619065 3.528802 4.881743 3.306425 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440006 0.000000 9 N 9.221755 11.335981 7.628717 0.000000 10 C 1.319547 1.359518 5.765826 10.028920 0.000000 11 C 2.201706 1.320549 5.659915 11.372642 2.088753 12 C 2.435184 3.602513 3.347883 10.005312 3.474669 13 C 3.281582 4.363146 2.970038 10.017048 4.256036 14 C 4.614914 5.856614 2.477574 10.049214 5.711659 15 C 5.708342 6.852550 3.164737 10.351273 6.721956 16 C 4.746385 6.426382 1.301641 8.885746 6.005525 17 C 6.095543 8.072882 2.308068 7.753232 7.412686 18 C 5.300140 7.400030 1.381214 6.860128 6.607785 19 C 8.295212 10.461134 6.488171 1.157900 9.184289 20 C 5.688517 7.914078 2.466488 5.385958 6.922287 21 C 6.605499 8.850445 3.731728 4.830876 7.803705 22 C 7.327045 9.581302 4.877034 3.508207 8.423883 23 C 7.238164 9.460006 5.082547 2.596101 8.242317 24 C 6.411061 8.588885 4.250776 3.508679 7.410209 25 C 5.580347 7.773401 2.869361 4.832234 6.705567 26 C 3.969622 4.256904 4.434587 11.373173 4.567137 27 C 4.312672 4.309179 5.217372 11.586850 4.640877 28 C 5.377031 4.839425 6.565850 12.915740 5.455318 29 C 6.069543 5.299617 7.224105 13.979033 6.134903 30 C 5.831253 5.253277 6.684092 13.810309 6.078599 31 C 4.848590 4.749852 5.348267 12.569642 5.342712 32 H 2.099577 2.151986 6.398149 9.764730 1.080719 33 H 3.230004 2.150677 6.133216 12.301292 3.149908 34 H 3.211053 4.971276 1.980663 8.182138 4.333007 35 H 5.108515 6.102238 3.321222 10.943797 6.143111 36 H 6.971840 8.971920 3.350852 7.706125 8.278023 37 H 6.975564 9.170216 4.068831 5.637081 8.198594 38 H 8.161087 10.398709 5.836390 3.487354 9.230215 39 H 6.663048 8.735149 4.893384 3.488283 7.541166 40 H 5.157730 7.243370 2.520721 5.648095 6.253362 41 H 4.111625 4.389525 4.986056 10.811010 4.449068 42 H 7.006145 6.006456 8.299228 14.989437 6.942934 43 H 6.628006 5.931858 7.431494 14.702428 6.852206 44 H 3.263929 3.971580 4.035171 10.905915 4.128779 45 H 2.520536 4.196359 2.732958 9.136666 3.755408 46 H 5.582465 6.869950 2.968736 9.613688 6.583299 47 H 6.623249 7.853284 3.464855 10.531710 7.699148 48 H 6.029775 6.830695 4.169708 11.309388 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550143 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914084 2.550983 1.534589 0.000000 16 C 5.434823 2.956816 2.518862 1.506650 2.483361 17 C 7.216112 4.762558 4.810844 3.914174 4.677975 18 C 6.679935 4.355453 4.268884 3.669823 4.344516 19 C 10.412452 8.933044 8.937490 8.922828 9.255359 20 C 7.406609 5.333731 5.287486 4.936682 5.475781 21 C 8.395561 6.366455 6.524361 6.143402 6.765568 22 C 9.282171 7.446361 7.594297 7.342908 7.879926 23 C 9.283220 7.636371 7.628868 7.537182 7.918795 24 C 8.400569 6.804273 6.608377 6.600205 6.859783 25 C 7.416400 5.607159 5.351363 5.237279 5.549107 26 C 3.205053 2.506498 1.523988 2.531164 3.006684 27 C 3.591345 3.568493 2.536906 3.623829 3.675715 28 C 4.220113 4.698521 3.806954 4.769013 4.684302 29 C 4.521516 5.054150 4.348047 5.121370 5.137974 30 C 4.215628 4.367801 3.843124 4.414512 4.680414 31 C 3.560057 3.090524 2.553852 3.112222 3.643887 32 H 3.132314 4.460523 5.181538 6.618159 7.567665 33 H 1.081516 2.857156 3.536849 4.810825 5.839706 34 H 4.344993 2.644034 1.931057 2.511128 3.073733 35 H 4.878027 2.762763 2.165341 1.093001 2.159957 36 H 8.138806 5.719212 5.868823 4.950113 5.679109 37 H 8.631013 6.513446 6.807133 6.304105 7.042808 38 H 10.121036 8.305989 8.554351 8.274362 8.861065 39 H 8.655415 7.268920 6.957696 7.080553 7.202508 40 H 6.863103 5.126808 4.639512 4.612941 4.771872 41 H 3.903429 3.820202 2.739499 3.875167 3.819335 42 H 5.345157 6.099148 5.430978 6.173194 6.107129 43 H 4.869474 5.044339 4.688179 5.085112 5.397616 44 H 2.736871 1.091228 2.188881 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188674 46 H 6.000138 4.197923 2.769660 2.164779 1.091978 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239836 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501950 3.721252 1.401016 22 C 5.973074 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939265 3.765081 2.455089 2.421107 25 C 4.155658 3.758779 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759128 10.320614 6.778024 27 C 4.886955 7.253007 6.586176 10.598145 7.418834 28 C 6.137007 8.538141 7.936203 11.945584 8.800211 29 C 6.574821 8.974268 8.560964 12.969369 9.574445 30 C 5.854362 8.178970 7.946968 12.751161 9.092725 31 C 4.506401 6.813589 6.585580 11.491145 7.752207 32 H 6.800949 8.037777 7.141587 9.013396 7.249252 33 H 5.688446 7.594428 7.199036 11.309722 8.077208 34 H 2.491255 4.247036 3.231130 7.128127 3.831414 35 H 2.120783 4.258905 4.328622 9.803773 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735070 2.724641 4.588616 2.160761 38 H 6.861921 5.068613 4.649496 2.673397 3.405637 39 H 6.185287 5.879518 4.636442 2.673570 3.405780 40 H 3.776130 4.027188 2.685652 4.597742 2.150615 41 H 4.925266 7.181244 6.338302 9.865988 6.985620 42 H 7.639986 10.041019 9.639102 13.994553 10.647901 43 H 6.488034 8.719359 8.630778 13.625228 9.850588 44 H 3.343495 5.070225 4.941660 9.816847 6.063094 45 H 2.571170 3.922973 3.505250 8.052853 4.428931 46 H 2.756829 4.791375 4.174443 8.554489 5.069062 47 H 2.695191 4.494804 4.396061 9.427234 5.581494 48 H 3.437663 5.711776 5.399366 10.229808 6.521294 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038542 9.087101 9.049378 7.956427 6.741362 27 C 8.739942 9.658224 9.424166 8.217713 7.125158 28 C 10.121839 11.044143 10.792502 9.567751 8.495618 29 C 10.855149 11.876519 11.753654 10.587248 9.435002 30 C 10.305348 11.424058 11.462458 10.392205 9.154383 31 C 8.942291 10.082113 10.176099 9.154748 7.887671 32 H 8.048608 8.503687 8.213347 7.426255 6.909830 33 H 9.089028 10.063278 10.127729 9.233032 8.166752 34 H 5.156335 6.042667 5.873924 4.757767 3.575234 35 H 6.798052 8.069640 8.394679 7.545855 6.169773 36 H 2.924921 4.245390 5.261083 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156695 3.409449 3.875875 39 H 3.875589 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392193 2.145395 1.083807 41 H 8.328006 9.131633 8.763886 7.502346 6.511029 42 H 11.934476 12.946264 12.797315 11.611557 10.479512 43 H 11.012987 12.183746 12.307886 11.286804 10.016977 44 H 7.009455 8.170201 8.489784 7.732991 6.498208 45 H 5.364061 6.455506 6.741322 6.028958 4.846417 46 H 6.425885 7.411569 7.280907 6.125747 4.894316 47 H 6.780937 7.934566 8.076222 7.110909 5.798644 48 H 7.825966 8.926844 8.916362 7.805760 6.523888 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535163 5.465453 6.248034 7.018910 7.073680 33 H 3.043392 3.535415 3.903451 3.882106 3.429775 34 H 3.199839 3.616748 5.002670 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021415 4.065669 36 H 7.287435 8.326979 9.605650 10.008368 9.166584 37 H 8.326529 9.166689 10.530586 11.147763 10.474254 38 H 10.060937 10.677061 12.063188 12.864141 12.365063 39 H 8.193313 8.272426 9.574414 10.688373 10.633578 40 H 5.932047 6.200056 7.551019 8.542386 8.354857 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989528 4.916482 4.968054 4.034067 45 H 3.457216 4.471217 5.688318 6.113555 5.417248 46 H 3.347719 3.694724 4.801085 5.517407 5.290671 47 H 4.007777 4.731276 5.657182 5.990695 5.435997 48 H 2.667942 3.178245 3.939111 4.281688 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961670 4.921659 0.000000 35 H 2.796333 7.125310 4.721920 3.516437 0.000000 36 H 7.805328 8.858802 8.519196 5.287646 5.201736 37 H 9.092695 8.513509 9.254337 5.685283 6.805147 38 H 11.009545 9.271937 10.903639 7.066640 8.938746 39 H 9.468711 7.461862 9.518672 5.038174 8.088736 40 H 7.144387 6.516358 7.579672 2.784589 5.628420 41 H 3.371823 5.125755 4.123360 3.185479 4.516188 42 H 3.388289 7.777649 4.644111 6.937030 6.028220 43 H 2.134511 7.867192 3.944004 6.556890 4.533767 44 H 2.798979 5.164916 2.695695 3.630447 2.580870 45 H 4.098875 4.603509 3.799224 2.525217 3.094379 46 H 4.288908 7.318323 6.175760 2.625871 3.062902 47 H 4.442381 8.544990 6.759646 3.896191 2.514972 48 H 3.112255 7.776643 5.646730 3.726837 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709310 2.464331 0.000000 39 H 6.294097 4.960019 4.302055 0.000000 40 H 4.753315 4.298054 4.959663 2.479336 0.000000 41 H 8.258018 8.867452 10.173460 7.452321 5.538394 42 H 11.070576 12.230852 13.938214 11.673709 9.567581 43 H 9.655053 11.096152 13.091507 11.582461 9.261791 44 H 5.956373 7.008710 8.972742 8.261498 6.070580 45 H 4.828828 5.473603 7.276910 6.600891 4.538046 46 H 5.804525 6.861490 8.438842 6.353899 4.009581 47 H 5.388514 6.969293 8.867961 7.527666 5.133032 48 H 6.710695 8.105674 9.918593 8.071354 5.681016 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965332 4.505834 0.000000 45 H 4.552385 7.168954 6.066294 1.778142 0.000000 46 H 3.523208 6.480505 6.127462 4.755515 4.377111 47 H 4.896289 6.911278 6.020664 4.916138 4.848290 48 H 3.518204 5.184327 4.622905 4.442627 4.751842 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993803947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000007 0.000023 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2730. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2430 2174. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3176 2686. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000126 -0.000003033 -0.000001187 2 9 -0.000001151 -0.000001292 -0.000000358 3 9 0.000000914 0.000003027 0.000001081 4 8 0.000000408 0.000001156 0.000000045 5 7 -0.000002115 0.000000481 0.000001050 6 7 -0.000002130 0.000001268 0.000000929 7 7 -0.000002927 0.000001986 0.000001591 8 7 0.000000702 -0.000000857 -0.000000635 9 7 0.000001405 0.000001166 0.000000255 10 6 -0.000002720 0.000002656 0.000002029 11 6 -0.000002483 0.000001490 0.000001249 12 6 -0.000001409 0.000000290 0.000000466 13 6 0.000000135 -0.000000537 0.000000108 14 6 0.000000355 -0.000001042 -0.000000641 15 6 0.000001734 -0.000000986 -0.000001062 16 6 0.000000562 -0.000001593 -0.000000755 17 6 0.000000229 -0.000002769 -0.000001255 18 6 0.000000397 -0.000001522 -0.000000703 19 6 0.000000854 0.000000871 -0.000000226 20 6 0.000000538 -0.000000931 -0.000000748 21 6 0.000000160 -0.000001530 -0.000000428 22 6 0.000000076 -0.000000851 -0.000000415 23 6 0.000001228 0.000000046 -0.000000192 24 6 0.000001440 0.000000739 -0.000000194 25 6 0.000001351 0.000000116 -0.000000347 26 6 0.000000149 0.000000467 0.000000216 27 6 0.000000350 0.000001549 0.000000638 28 6 0.000000926 0.000001894 0.000000289 29 6 -0.000000016 0.000001238 0.000000672 30 6 -0.000000501 0.000000186 0.000000191 31 6 -0.000000329 -0.000000209 -0.000000203 32 1 -0.000002878 0.000002952 0.000002103 33 1 -0.000002680 0.000000813 0.000001143 34 1 0.000000534 0.000000530 0.000000177 35 1 0.000000190 -0.000001839 -0.000000702 36 1 -0.000000072 -0.000003396 -0.000001445 37 1 -0.000000304 -0.000002426 -0.000000881 38 1 -0.000000046 -0.000001366 -0.000000569 39 1 0.000001885 0.000001597 0.000000077 40 1 0.000001615 0.000000555 -0.000000187 41 1 0.000000920 0.000002040 0.000000661 42 1 0.000000185 0.000001593 0.000000591 43 1 -0.000000786 -0.000000425 0.000000050 44 1 -0.000001840 -0.000001041 0.000000347 45 1 -0.000001533 -0.000000636 0.000000131 46 1 0.000002376 -0.000000197 -0.000000721 47 1 0.000002435 -0.000001621 -0.000001388 48 1 0.000001992 -0.000000606 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 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 0.000000495 RMS 0.000000092 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= 2.77D-11 DEPred=-4.75D-11 R=-5.84D-01 Trust test=-5.84D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.08641005D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114453D-03 Quartic linear search produced a step of -0.71986. Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.517166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963137 7.946474 6.664013 2 9 0 -2.012781 10.802641 2.890065 3 9 0 2.348981 9.531840 -0.058556 4 8 0 1.107073 8.410632 4.440556 5 7 0 1.134669 11.169469 5.058023 6 7 0 2.181908 10.899851 5.862997 7 7 0 2.704208 12.552603 4.414238 8 7 0 -0.482832 7.355928 6.490469 9 7 0 3.712419 4.226384 12.040527 10 6 0 3.095885 11.753408 5.441938 11 6 0 1.464763 12.150868 4.199216 12 6 0 -0.086659 10.392502 5.137516 13 6 0 -0.045101 9.172602 4.181972 14 6 0 -1.330107 8.307386 4.365560 15 6 0 -1.303060 7.078790 3.446438 16 6 0 -1.462960 7.860289 5.798197 17 6 0 -2.194791 7.255414 8.035224 18 6 0 -0.875937 7.013133 7.769418 19 6 0 2.938030 4.699538 11.321375 20 6 0 0.107562 6.424899 8.696864 21 6 0 -0.142913 6.372972 10.074331 22 6 0 0.779649 5.805079 10.938669 23 6 0 1.975820 5.286804 10.428240 24 6 0 2.242454 5.340888 9.055915 25 6 0 1.310283 5.907867 8.199585 26 6 0 0.060302 9.664760 2.743497 27 6 0 1.174485 9.354230 1.964877 28 6 0 1.264601 9.844096 0.671036 29 6 0 0.284937 10.642502 0.103248 30 6 0 -0.831513 10.958379 0.871056 31 6 0 -0.921439 10.467670 2.162814 32 1 0 4.075755 11.805696 5.894789 33 1 0 0.778511 12.534891 3.456746 34 1 0 0.975842 7.977031 5.303248 35 1 0 -2.195573 8.927436 4.118260 36 1 0 -2.751347 7.050645 8.937682 37 1 0 -1.056986 6.793800 10.479175 38 1 0 0.584520 5.767999 12.004334 39 1 0 3.171520 4.938055 8.668722 40 1 0 1.505954 5.947308 7.134317 41 1 0 1.965212 8.737788 2.372435 42 1 0 0.398075 11.004585 -0.911451 43 1 0 -1.631130 11.579059 0.484336 44 1 0 -0.934590 11.038105 4.903021 45 1 0 -0.171761 10.052255 6.171081 46 1 0 -0.414858 6.478792 3.655047 47 1 0 -2.190684 6.464225 3.610633 48 1 0 -1.282621 7.385441 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827375 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661095 4.226016 4.800152 0.000000 5 N 5.455172 3.839407 5.507791 2.827226 0.000000 6 N 5.986279 5.142294 6.079816 3.061833 1.348105 7 N 7.641773 5.256943 5.408981 4.439308 2.188829 8 N 2.555538 5.213777 7.459456 2.800418 4.383070 9 N 9.343930 12.639463 13.281365 9.058440 10.178732 10 C 7.259336 5.789169 5.979019 4.016503 2.082005 11 C 6.584713 3.952835 5.076394 3.765043 1.345234 12 C 4.072760 2.988176 5.802779 2.416311 1.449702 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978158 5.882838 2.440518 3.840071 15 C 3.723107 3.831490 5.624930 2.927595 5.027263 16 C 1.734242 4.173364 7.185161 2.958232 4.271557 17 C 1.717015 6.252088 9.557053 5.015822 5.938759 18 C 2.539577 6.281789 8.832959 4.119060 5.354374 19 C 8.188857 11.525857 12.377437 8.029340 9.183773 20 C 3.984578 7.574919 9.556905 4.801908 6.066882 21 C 4.696790 8.644769 10.902448 6.119962 7.057048 22 C 6.071795 9.876908 11.717104 7.008679 7.967729 23 C 6.755482 10.156647 11.319562 6.809213 8.009526 24 C 6.293524 9.271217 10.032398 5.658088 7.154207 25 C 4.977551 7.949375 9.077939 4.520556 6.130637 26 C 5.240624 2.369373 3.620390 2.355542 2.962338 27 C 6.417443 3.621123 2.346331 2.650266 3.586674 28 C 7.575653 4.072363 1.343759 4.035953 4.584665 29 C 7.801422 3.615453 2.349474 4.946654 5.054654 30 C 6.868314 2.344365 3.607594 4.794837 4.630456 31 C 5.548491 1.353561 4.062746 3.678909 3.619715 32 H 8.064198 6.863291 6.602612 4.738600 3.123292 33 H 6.733503 3.333636 4.882830 4.252687 2.134318 34 H 4.167514 4.768584 5.749077 0.974407 3.205779 35 H 2.834131 2.249059 6.201941 3.358337 4.123151 36 H 2.452944 7.155181 10.634941 6.079565 6.864224 37 H 4.417864 8.635909 11.407947 6.615301 7.303335 38 H 6.771311 10.731425 12.759042 8.029154 8.816449 39 H 7.120636 9.729502 9.896707 5.847916 7.484412 40 H 4.918396 7.346389 8.080656 3.671978 5.632035 41 H 6.582738 4.511761 2.586023 2.262865 3.716888 42 H 8.833880 4.506055 2.588907 5.989595 6.017007 43 H 7.290976 2.556563 4.508561 5.760934 5.360598 44 H 4.095641 2.295633 6.137420 3.359446 2.079210 45 H 3.531158 3.836339 6.740427 2.706485 2.047882 46 H 4.207338 4.672710 5.545337 2.581725 5.135351 47 H 3.480931 4.401444 6.594071 3.918223 5.940726 48 H 4.619034 3.528775 4.881757 3.306448 5.218856 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478163 6.439983 0.000000 9 N 9.221687 11.335903 7.628718 0.000000 10 C 1.319548 1.359518 5.765801 10.028838 0.000000 11 C 2.201706 1.320549 5.659895 11.372579 2.088753 12 C 2.435184 3.602513 3.347867 10.005277 3.474669 13 C 3.281585 4.363146 2.970028 10.017032 4.256039 14 C 4.614915 5.856614 2.477576 10.049217 5.711660 15 C 5.708350 6.852551 3.164760 10.351311 6.721963 16 C 4.746388 6.426386 1.301641 8.885747 6.005528 17 C 6.095571 8.072914 2.308068 7.753232 7.412715 18 C 5.300135 7.400026 1.381214 6.860128 6.607779 19 C 8.295148 10.461063 6.488171 1.157900 9.184214 20 C 5.688489 7.914052 2.466488 5.385958 6.922257 21 C 6.605509 8.850456 3.731731 4.830875 7.803715 22 C 7.327037 9.581294 4.877036 3.508207 8.423872 23 C 7.238108 9.459947 5.082548 2.596100 8.242253 24 C 6.410964 8.588784 4.250775 3.508679 7.410101 25 C 5.580258 7.773313 2.869359 4.832234 6.705471 26 C 3.969628 4.256906 4.434580 11.373156 4.567144 27 C 4.312678 4.309178 5.217364 11.586831 4.640883 28 C 5.377038 4.839425 6.565843 12.915721 5.455326 29 C 6.069550 5.299622 7.224100 13.979014 6.134912 30 C 5.831261 5.253285 6.684087 13.810292 6.078609 31 C 4.848597 4.749859 5.348262 12.569626 5.342721 32 H 2.099577 2.151986 6.398123 9.764634 1.080719 33 H 3.230004 2.150677 6.133197 12.301236 3.149908 34 H 3.211042 4.971261 1.980655 8.182123 4.332995 35 H 5.108509 6.102236 3.321218 10.943792 6.143108 36 H 6.971877 8.971965 3.350852 7.706126 8.278063 37 H 6.975613 9.170269 4.068835 5.637080 8.198646 38 H 8.161101 10.398725 5.836392 3.487354 9.230229 39 H 6.662914 8.735007 4.893382 3.488283 7.541014 40 H 5.157601 7.243243 2.520718 5.648094 6.253226 41 H 4.111630 4.389520 4.986046 10.810990 4.449071 42 H 7.006153 6.006461 8.299223 14.989417 6.942944 43 H 6.628014 5.931868 7.431490 14.702411 6.852217 44 H 3.263928 3.971581 4.035158 10.905881 4.128779 45 H 2.520534 4.196359 2.732938 9.136631 3.755407 46 H 5.582473 6.869943 2.968772 9.613743 6.583303 47 H 6.623253 7.853285 3.464873 10.531746 7.699152 48 H 6.029792 6.830703 4.169729 11.309432 6.893068 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956824 2.518864 1.506650 2.483361 17 C 7.216146 4.762589 4.810856 3.914174 4.677964 18 C 6.679935 4.355457 4.268883 3.669824 4.344526 19 C 10.412395 8.933012 8.937474 8.922831 9.255394 20 C 7.406589 5.333719 5.287479 4.936684 5.475802 21 C 8.395574 6.366468 6.524368 6.143407 6.765581 22 C 9.282168 7.446362 7.594299 7.342913 7.879946 23 C 9.283172 7.636343 7.628854 7.537185 7.918828 24 C 8.400485 6.804221 6.608348 6.600207 6.859826 25 C 7.416325 5.607109 5.351334 5.237279 5.549147 26 C 3.205052 2.506499 1.523989 2.531164 3.006679 27 C 3.591339 3.568492 2.536906 3.623830 3.675714 28 C 4.220109 4.698521 3.806954 4.769014 4.684298 29 C 4.521516 5.054150 4.348048 5.121370 5.137965 30 C 4.215633 4.367803 3.843125 4.414512 4.680401 31 C 3.560063 3.090527 2.553853 3.112222 3.643875 32 H 3.132314 4.460523 5.181542 6.618161 7.567675 33 H 1.081516 2.857155 3.536845 4.810822 5.839698 34 H 4.344979 2.644027 1.931055 2.511134 3.073756 35 H 4.878025 2.762756 2.165340 1.093001 2.159957 36 H 8.138851 5.719251 5.868837 4.950113 5.679093 37 H 8.631064 6.513486 6.807156 6.304111 7.042809 38 H 10.121052 8.306004 8.554361 8.274367 8.861079 39 H 8.655297 7.268847 6.957655 7.080553 7.202560 40 H 6.862993 5.126732 4.639465 4.612941 4.771925 41 H 3.903421 3.820200 2.739498 3.875167 3.819340 42 H 5.345157 6.099149 5.430978 6.173195 6.107120 43 H 4.869481 5.044342 4.688180 5.085112 5.397601 44 H 2.736873 1.091228 2.188882 2.811072 4.234806 45 H 3.312195 1.091452 2.178620 2.765184 4.188677 46 H 6.000128 4.197923 2.769654 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169735 1.092029 48 H 5.787990 4.239838 2.811940 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236407 5.759128 10.320598 6.778018 27 C 4.886954 7.253011 6.586172 10.598127 7.418825 28 C 6.137008 8.538146 7.936201 11.945567 8.800203 29 C 6.574823 8.974278 8.560964 12.969352 9.574439 30 C 5.854367 8.178984 7.946970 12.751145 9.092721 31 C 4.506406 6.813605 6.585583 11.491130 7.752203 32 H 6.800950 8.037803 7.141578 9.013308 7.249218 33 H 5.688452 7.594463 7.199038 11.309671 8.077191 34 H 2.491257 4.247039 3.231127 7.128113 3.831405 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818066 2.735065 2.724641 4.588615 2.160761 38 H 6.861923 5.068610 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776130 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181242 6.338295 9.865970 6.985609 42 H 7.639989 10.041028 9.639102 13.994535 10.647894 43 H 6.488039 8.719377 8.630783 13.625213 9.850586 44 H 3.343506 5.070262 4.941667 9.816816 6.063085 45 H 2.571177 3.923009 3.505254 8.052820 4.428918 46 H 2.756836 4.791373 4.174466 8.554542 5.069098 47 H 2.695184 4.494775 4.396061 9.427268 5.581508 48 H 3.437663 5.711764 5.399376 10.229849 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038550 9.087103 9.049364 7.956399 6.741335 27 C 8.739947 9.658225 9.424151 8.217682 7.125128 28 C 10.121845 11.044144 10.792487 9.567721 8.495589 29 C 10.855156 11.876520 11.753639 10.587220 9.434976 30 C 10.305357 11.424061 11.462445 10.392179 9.154359 31 C 8.942301 10.082117 10.176087 9.154723 7.887648 32 H 8.048615 8.503672 8.213273 7.426133 6.909725 33 H 9.089042 10.063277 10.127687 9.232957 8.166685 34 H 5.156341 6.042668 5.873910 4.757737 3.575201 35 H 6.798049 8.069637 8.394675 7.545850 6.169768 36 H 2.924917 4.245387 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131632 8.763869 7.502313 6.510995 42 H 11.934483 12.946266 12.797300 11.611528 10.479486 43 H 11.012998 12.183750 12.307875 11.286779 10.016955 44 H 7.009469 8.170203 8.489758 7.732944 6.498164 45 H 5.364076 6.455507 6.741293 6.028903 4.846363 46 H 6.425913 7.411605 7.280957 6.125807 4.894374 47 H 6.780935 7.934574 8.076252 7.110956 5.798688 48 H 7.825981 8.926867 8.916399 7.805807 6.523930 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535171 5.465461 6.248044 7.018922 7.073692 33 H 3.043386 3.535403 3.903439 3.882100 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742734 4.022002 4.969550 5.021424 4.065676 36 H 7.287448 8.326984 9.605657 10.008380 9.166602 37 H 8.326551 9.166708 10.530606 11.147785 10.474278 38 H 10.060947 10.677070 12.063197 12.864151 12.365075 39 H 8.193273 8.272381 9.574370 10.688331 10.633540 40 H 5.932004 6.200009 7.550974 8.542345 8.354821 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989527 4.916482 4.968055 4.034070 45 H 3.457216 4.471216 5.688318 6.113555 5.417250 46 H 3.347700 3.694703 4.801060 5.517378 5.290643 47 H 4.007778 4.731279 5.657186 5.990696 5.435995 48 H 2.667944 3.178259 3.939119 4.281682 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378863 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961658 4.921645 0.000000 35 H 2.796338 7.125306 4.721918 3.516439 0.000000 36 H 7.805348 8.858838 8.519243 5.287650 5.201736 37 H 9.092719 8.513561 9.254387 5.685301 6.805147 38 H 11.009556 9.271949 10.903656 7.066648 8.938743 39 H 9.468674 7.461691 9.518566 5.038134 8.088730 40 H 7.144351 6.516212 7.579575 2.784530 5.628416 41 H 3.371822 5.125761 4.123345 3.185478 4.516194 42 H 3.388289 7.777661 4.644105 6.937029 6.028229 43 H 2.134511 7.867204 3.944008 6.556891 4.533774 44 H 2.798983 5.164916 2.695699 3.630442 2.580863 45 H 4.098877 4.603507 3.799225 2.525209 3.094367 46 H 4.288884 7.318330 6.175742 2.625897 3.062902 47 H 4.442379 8.544995 6.759643 3.896205 2.514978 48 H 3.112238 7.776665 5.646723 3.726868 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.305001 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294103 4.960019 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258017 8.867468 10.173467 7.452273 5.538341 42 H 11.070588 12.230873 13.938224 11.673667 9.567541 43 H 9.655075 11.096177 13.091519 11.582424 9.261758 44 H 5.956419 7.008751 8.972756 8.261432 6.070515 45 H 4.828872 5.473648 7.276926 6.600816 4.537966 46 H 5.804518 6.861507 8.438874 6.353969 4.009653 47 H 5.388477 6.969273 8.867960 7.527728 5.133097 48 H 6.710677 8.105678 9.918611 8.071411 5.681069 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483768 5.965333 4.505838 0.000000 45 H 4.552383 7.168954 6.066297 1.778141 0.000000 46 H 3.523194 6.480476 6.127434 4.755512 4.377118 47 H 4.896294 6.911279 6.020661 4.916138 4.848289 48 H 3.518229 5.184321 4.622881 4.442620 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995226518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= -0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000024 -0.000019 0.000019 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000115 -0.000002862 -0.000001272 2 9 -0.000000952 -0.000001341 -0.000000322 3 9 0.000001151 0.000002988 0.000000892 4 8 0.000000521 0.000000962 0.000000123 5 7 -0.000002036 0.000000961 0.000000832 6 7 -0.000001958 0.000001209 0.000001174 7 7 -0.000003048 0.000002287 0.000001824 8 7 0.000000570 -0.000001037 -0.000000440 9 7 0.000001255 0.000001228 0.000000150 10 6 -0.000002739 0.000002314 0.000001791 11 6 -0.000002592 0.000001208 0.000001241 12 6 -0.000001587 -0.000000376 0.000000339 13 6 -0.000000128 0.000000093 -0.000000016 14 6 0.000000541 -0.000001163 -0.000000603 15 6 0.000001973 -0.000000825 -0.000000915 16 6 0.000000396 -0.000001517 -0.000000864 17 6 0.000000236 -0.000002821 -0.000001283 18 6 0.000000474 -0.000001571 -0.000000607 19 6 0.000001317 0.000000631 0.000000138 20 6 0.000000616 -0.000000972 -0.000000617 21 6 0.000000216 -0.000001406 -0.000000815 22 6 0.000000235 -0.000000878 -0.000000440 23 6 0.000000864 0.000000220 -0.000000279 24 6 0.000001410 0.000000689 -0.000000256 25 6 0.000001058 0.000000118 -0.000000260 26 6 0.000000027 0.000000397 0.000000190 27 6 0.000000548 0.000001543 0.000000475 28 6 0.000000482 0.000001933 0.000000774 29 6 0.000000161 0.000001239 0.000000446 30 6 -0.000000425 0.000000155 0.000000170 31 6 -0.000000530 -0.000000197 0.000000114 32 1 -0.000002872 0.000002995 0.000002085 33 1 -0.000002615 0.000000847 0.000001169 34 1 0.000000459 0.000000507 0.000000136 35 1 0.000000087 -0.000001842 -0.000000808 36 1 -0.000000001 -0.000003395 -0.000001449 37 1 -0.000000277 -0.000002341 -0.000000882 38 1 0.000000034 -0.000001337 -0.000000547 39 1 0.000001861 0.000001530 0.000000125 40 1 0.000001563 0.000000528 -0.000000201 41 1 0.000000888 0.000002097 0.000000603 42 1 0.000000149 0.000001593 0.000000620 43 1 -0.000000804 -0.000000429 0.000000038 44 1 -0.000001866 -0.000000928 0.000000172 45 1 -0.000001481 -0.000000565 0.000000208 46 1 0.000002331 -0.000000209 -0.000000726 47 1 0.000002342 -0.000001649 -0.000001404 48 1 0.000002027 -0.000000610 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001283 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 0.000000082 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 3.18D-12 DEPred=-2.52D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.72609840D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33562 0.66438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 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-3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 0.00000 0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.012341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946500 6.664018 2 9 0 -2.012781 10.802635 2.890068 3 9 0 2.348985 9.531853 -0.058556 4 8 0 1.107083 8.410637 4.440556 5 7 0 1.134659 11.169480 5.058017 6 7 0 2.181911 10.899867 5.862977 7 7 0 2.704175 12.552637 4.414226 8 7 0 -0.482828 7.355918 6.490468 9 7 0 3.712400 4.226350 12.040531 10 6 0 3.095873 11.753440 5.441915 11 6 0 1.464733 12.150889 4.199214 12 6 0 -0.086659 10.392500 5.137518 13 6 0 -0.045095 9.172602 4.181972 14 6 0 -1.330096 8.307377 4.365558 15 6 0 -1.303034 7.078777 3.446442 16 6 0 -1.462952 7.860288 5.798197 17 6 0 -2.194783 7.255435 8.035230 18 6 0 -0.875933 7.013135 7.769420 19 6 0 2.938015 4.699510 11.321378 20 6 0 0.107561 6.424893 8.696867 21 6 0 -0.142900 6.372998 10.074337 22 6 0 0.779656 5.805097 10.938675 23 6 0 1.975809 5.286783 10.428243 24 6 0 2.242430 5.340837 9.055914 25 6 0 1.310264 5.907823 8.199583 26 6 0 0.060306 9.664762 2.743498 27 6 0 1.174490 9.354236 1.964877 28 6 0 1.264604 9.844104 0.671037 29 6 0 0.284937 10.642507 0.103250 30 6 0 -0.831514 10.958380 0.871059 31 6 0 -0.921437 10.467669 2.162816 32 1 0 4.075747 11.805735 5.894756 33 1 0 0.778469 12.534910 3.456754 34 1 0 0.975852 7.977030 5.303245 35 1 0 -2.195565 8.927419 4.118250 36 1 0 -2.751338 7.050678 8.937691 37 1 0 -1.056959 6.793856 10.479183 38 1 0 0.584538 5.768041 12.004343 39 1 0 3.171482 4.937974 8.668718 40 1 0 1.505923 5.947240 7.134313 41 1 0 1.965220 8.737797 2.372434 42 1 0 0.398073 11.004592 -0.911449 43 1 0 -1.631133 11.579057 0.484340 44 1 0 -0.934599 11.038094 4.903030 45 1 0 -0.171750 10.052251 6.171083 46 1 0 -0.414834 6.478782 3.655066 47 1 0 -2.190659 6.464212 3.610629 48 1 0 -1.282582 7.385423 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827355 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226017 4.800152 0.000000 5 N 5.455151 3.839396 5.507788 2.827230 0.000000 6 N 5.986270 5.142284 6.079797 3.061829 1.348105 7 N 7.641750 5.256923 5.408981 4.439320 2.188829 8 N 2.555538 5.213779 7.459462 2.800426 4.383085 9 N 9.343929 12.639470 13.281384 9.058452 10.178767 10 C 7.259323 5.789154 5.979003 4.016508 2.082005 11 C 6.584684 3.952816 5.076402 3.765055 1.345234 12 C 4.072735 2.988175 5.802781 2.416311 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723122 3.831502 5.624930 2.927588 5.027262 16 C 1.734242 4.173360 7.185162 2.958234 4.271558 17 C 1.717015 6.252075 9.557054 5.015824 5.938748 18 C 2.539577 6.281784 8.832964 4.119065 5.354381 19 C 8.188857 11.525862 12.377455 8.029352 9.183806 20 C 3.984578 7.574918 9.556915 4.801917 6.066899 21 C 4.696790 8.644759 10.902448 6.119960 7.057043 22 C 6.071795 9.876901 11.717107 7.008680 7.967733 23 C 6.755482 10.156651 11.319577 6.809225 8.009556 24 C 6.293523 9.271231 10.032424 5.658111 7.154259 25 C 4.977550 7.949388 9.077963 4.520581 6.130686 26 C 5.240614 2.369373 3.620390 2.355542 2.962332 27 C 6.417437 3.621123 2.346331 2.650266 3.586671 28 C 7.575646 4.072362 1.343759 4.035953 4.584659 29 C 7.801412 3.615453 2.349474 4.946654 5.054646 30 C 6.868301 2.344365 3.607594 4.794837 4.630445 31 C 5.548477 1.353561 4.062746 3.678909 3.619704 32 H 8.064190 6.863274 6.602588 4.738602 3.123291 33 H 6.733466 3.333615 4.882855 4.252702 2.134318 34 H 4.167514 4.768584 5.749076 0.974407 3.205790 35 H 2.834129 2.249061 6.201934 3.358337 4.123153 36 H 2.452944 7.155165 10.634942 6.079566 6.864210 37 H 4.417865 8.635888 11.407937 6.615290 7.303308 38 H 6.771311 10.731413 12.759040 8.029150 8.816441 39 H 7.120635 9.729524 9.896744 5.847947 7.484482 40 H 4.918394 7.346411 8.080691 3.672019 5.632107 41 H 6.582736 4.511761 2.586023 2.262865 3.716889 42 H 8.833871 4.506055 2.588907 5.989595 6.016998 43 H 7.290960 2.556563 4.508561 5.760934 5.360586 44 H 4.095601 2.295634 6.137428 3.359446 2.079209 45 H 3.531139 3.836344 6.740425 2.706480 2.047883 46 H 4.207347 4.672725 5.545352 2.581723 5.135353 47 H 3.480958 4.401450 6.594066 3.918220 5.940726 48 H 4.619051 3.528795 4.881746 3.306432 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478186 6.440005 0.000000 9 N 9.221735 11.335965 7.628718 0.000000 10 C 1.319548 1.359518 5.765827 10.028904 0.000000 11 C 2.201706 1.320549 5.659910 11.372624 2.088753 12 C 2.435184 3.602513 3.347873 10.005291 3.474669 13 C 3.281581 4.363148 2.970034 10.017041 4.256037 14 C 4.614916 5.856615 2.477575 10.049216 5.711662 15 C 5.708345 6.852552 3.164749 10.351293 6.721961 16 C 4.746394 6.426388 1.301641 8.885746 6.005535 17 C 6.095574 8.072906 2.308068 7.753232 7.412716 18 C 5.300153 7.400040 1.381214 6.860128 6.607799 19 C 8.295195 10.461120 6.488171 1.157900 9.184276 20 C 5.688520 7.914081 2.466488 5.385958 6.922292 21 C 6.605516 8.850460 3.731729 4.830875 7.803726 22 C 7.327053 9.581311 4.877034 3.508206 8.423895 23 C 7.238152 9.459998 5.082547 2.596101 8.242309 24 C 6.411032 8.588862 4.250776 3.508679 7.410184 25 C 5.580323 7.773383 2.869361 4.832234 6.705548 26 C 3.969615 4.256900 4.434585 11.373168 4.567132 27 C 4.312662 4.309178 5.217370 11.586846 4.640871 28 C 5.377018 4.839420 6.565849 12.915737 5.455308 29 C 6.069530 5.299606 7.224104 13.979029 6.134890 30 C 5.831243 5.253264 6.684091 13.810304 6.078586 31 C 4.848583 4.749843 5.348265 12.569636 5.342703 32 H 2.099577 2.151986 6.398152 9.764714 1.080719 33 H 3.230004 2.150677 6.133209 12.301274 3.149908 34 H 3.211051 4.971281 1.980663 8.182134 4.333011 35 H 5.108514 6.102234 3.321220 10.943795 6.143110 36 H 6.971877 8.971951 3.350852 7.706124 8.278061 37 H 6.975597 9.170245 4.068831 5.637080 8.198630 38 H 8.161104 10.398725 5.836390 3.487354 9.230236 39 H 6.663002 8.735112 4.893384 3.488284 7.541124 40 H 5.157690 7.243339 2.520722 5.648095 6.253327 41 H 4.111616 4.389530 4.986053 10.811007 4.449066 42 H 7.006132 6.006443 8.299227 14.989433 6.942919 43 H 6.627997 5.931843 7.431493 14.702422 6.852193 44 H 3.263930 3.971579 4.035156 10.905887 4.128779 45 H 2.520536 4.196358 2.732945 9.136638 3.755408 46 H 5.582468 6.869954 2.968753 9.613716 6.583305 47 H 6.623252 7.853286 3.464866 10.531732 7.699153 48 H 6.029777 6.830697 4.169718 11.309410 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216131 4.762572 4.810851 3.914174 4.677969 18 C 6.679940 4.355453 4.268884 3.669823 4.344521 19 C 10.412436 8.933024 8.937483 8.922830 9.255378 20 C 7.406607 5.333722 5.287484 4.936683 5.475792 21 C 8.395569 6.366454 6.524362 6.143403 6.765576 22 C 9.282174 7.446354 7.594296 7.342910 7.879937 23 C 9.283208 7.636353 7.628862 7.537184 7.918813 24 C 8.400545 6.804248 6.608366 6.600208 6.859805 25 C 7.416380 5.607136 5.351353 5.237281 5.549127 26 C 3.205051 2.506499 1.523988 2.531164 3.006683 27 C 3.591346 3.568493 2.536906 3.623829 3.675714 28 C 4.220112 4.698522 3.806954 4.769013 4.684301 29 C 4.521510 5.054151 4.348048 5.121370 5.137972 30 C 4.215619 4.367803 3.843125 4.414513 4.680411 31 C 3.560050 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536851 4.810821 5.839704 34 H 4.344996 2.644029 1.931056 2.511132 3.073743 35 H 4.878021 2.762762 2.165340 1.093001 2.159957 36 H 8.138831 5.719231 5.868830 4.950113 5.679101 37 H 8.631033 6.513455 6.807140 6.304106 7.042810 38 H 10.121044 8.305987 8.554353 8.274363 8.861074 39 H 8.655380 7.268887 6.957681 7.080556 7.202534 40 H 6.863072 5.126777 4.639497 4.612944 4.771898 41 H 3.903435 3.820201 2.739498 3.875166 3.819335 42 H 5.345150 6.099149 5.430978 6.173195 6.107127 43 H 4.869463 5.044342 4.688180 5.085113 5.397612 44 H 2.736871 1.091228 2.188882 2.811069 4.234806 45 H 3.312194 1.091452 2.178620 2.765189 4.188677 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487209 3.722256 1.400410 26 C 3.861040 6.236402 5.759129 10.320609 6.778023 27 C 4.886955 7.253010 6.586176 10.598142 7.418833 28 C 6.137008 8.538145 7.936204 11.945581 8.800211 29 C 6.574822 8.974273 8.560965 12.969365 9.574444 30 C 5.854365 8.178976 7.946969 12.751156 9.092724 31 C 4.506403 6.813597 6.585581 11.491139 7.752206 32 H 6.800960 8.037811 7.141604 9.013384 7.249262 33 H 5.688446 7.594440 7.199037 11.309706 8.077203 34 H 2.491259 4.247043 3.231133 7.128124 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735069 2.724640 4.588615 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636443 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925265 7.181245 6.338301 9.865986 6.985619 42 H 7.639988 10.041023 9.639103 13.994549 10.647900 43 H 6.488037 8.719367 8.630781 13.625222 9.850587 44 H 3.343492 5.070232 4.941653 9.816821 6.063079 45 H 2.571176 3.922994 3.505250 8.052826 4.428919 46 H 2.756832 4.791372 4.174453 8.554516 5.069079 47 H 2.695189 4.494791 4.396063 9.427254 5.581503 48 H 3.437663 5.711770 5.399371 10.229829 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038545 9.087102 9.049374 7.956419 6.741355 27 C 8.739945 9.658227 9.424163 8.217705 7.125150 28 C 10.121843 11.044146 10.792500 9.567744 8.495611 29 C 10.855152 11.876520 11.753650 10.587241 9.434996 30 C 10.305350 11.424058 11.462453 10.392198 9.154377 31 C 8.942293 10.082113 10.176094 9.154740 7.887664 32 H 8.048634 8.503705 8.213341 7.426230 6.909812 33 H 9.089031 10.063276 10.127716 9.233010 8.166733 34 H 5.156340 6.042670 5.873921 4.757758 3.575224 35 H 6.798049 8.069637 8.394677 7.545853 6.169772 36 H 2.924921 4.245389 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131636 8.763884 7.502339 6.511020 42 H 11.934479 12.946265 12.797312 11.611550 10.479506 43 H 11.012989 12.183746 12.307882 11.286796 10.016971 44 H 7.009445 8.170186 8.489760 7.732962 6.498181 45 H 5.364058 6.455496 6.741298 6.028925 4.846387 46 H 6.425899 7.411587 7.280931 6.125776 4.894343 47 H 6.780940 7.934574 8.076240 7.110933 5.798666 48 H 7.825973 8.926856 8.916381 7.805783 6.523908 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465445 6.248021 7.018894 7.073666 33 H 3.043393 3.535422 3.903458 3.882106 3.429768 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065672 36 H 7.287442 8.326983 9.605654 10.008374 9.166592 37 H 8.326536 9.166696 10.530593 11.147770 10.474260 38 H 10.060940 10.677065 12.063193 12.864144 12.365065 39 H 8.193301 8.272414 9.574403 10.688362 10.633567 40 H 5.932035 6.200044 7.551008 8.542376 8.354848 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347713 3.694716 4.801077 5.517398 5.290663 47 H 4.007778 4.731276 5.657183 5.990696 5.435997 48 H 2.667943 3.178248 3.939113 4.281686 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972783 4.165044 0.000000 34 H 4.434555 4.961674 4.921662 0.000000 35 H 2.796335 7.125309 4.721911 3.516439 0.000000 36 H 7.805337 8.858844 8.519214 5.287653 5.201735 37 H 9.092701 8.513552 9.254350 5.685293 6.805144 38 H 11.009547 9.271966 10.903642 7.066646 8.938742 39 H 9.468700 7.461816 9.518641 5.038161 8.088735 40 H 7.144378 6.516322 7.579645 2.784571 5.628421 41 H 3.371822 5.125751 4.123371 3.185477 4.516189 42 H 3.388289 7.777631 4.644111 6.937029 6.028223 43 H 2.134511 7.867176 3.943993 6.556891 4.533770 44 H 2.798987 5.164916 2.695695 3.630442 2.580865 45 H 4.098879 4.603509 3.799223 2.525208 3.094382 46 H 4.288901 7.318330 6.175758 2.625881 3.062902 47 H 4.442381 8.544996 6.759643 3.896198 2.514974 48 H 3.112251 7.776648 5.646728 3.726848 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305011 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867459 10.173465 7.452309 5.538380 42 H 11.070581 12.230858 13.938218 11.673699 9.567571 43 H 9.655062 11.096158 13.091508 11.582450 9.261784 44 H 5.956385 7.008709 8.972730 8.261463 6.070549 45 H 4.828854 5.473614 7.276905 6.600849 4.538007 46 H 5.804519 6.861499 8.438858 6.353933 4.009614 47 H 5.388496 6.969288 8.867965 7.527697 5.133062 48 H 6.710686 8.105676 9.918603 8.071382 5.681041 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523201 6.480496 6.127454 4.755513 4.377113 47 H 4.896289 6.911279 6.020664 4.916136 4.848293 48 H 3.518210 5.184326 4.622899 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991751631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000008 0.000010 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1456 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000003072 -0.000001263 2 9 -0.000001006 -0.000001299 -0.000000243 3 9 0.000001066 0.000003000 0.000000970 4 8 0.000000412 0.000000881 0.000000304 5 7 -0.000002057 0.000000541 0.000000865 6 7 -0.000002248 0.000001710 0.000001355 7 7 -0.000002848 0.000002168 0.000001764 8 7 0.000000599 -0.000000847 -0.000000661 9 7 0.000001275 0.000001234 0.000000128 10 6 -0.000002593 0.000002207 0.000001628 11 6 -0.000002650 0.000001375 0.000001436 12 6 -0.000001335 -0.000000232 0.000000240 13 6 -0.000000126 -0.000000048 0.000000014 14 6 0.000000533 -0.000001098 -0.000000652 15 6 0.000001921 -0.000000910 -0.000000924 16 6 0.000000583 -0.000001614 -0.000000750 17 6 0.000000158 -0.000002706 -0.000001163 18 6 0.000000426 -0.000001561 -0.000000837 19 6 0.000001141 0.000000718 0.000000027 20 6 0.000000629 -0.000000981 -0.000000609 21 6 0.000000185 -0.000001553 -0.000000658 22 6 0.000000319 -0.000000950 -0.000000494 23 6 0.000000953 0.000000179 -0.000000243 24 6 0.000001405 0.000000733 -0.000000092 25 6 0.000001204 0.000000188 -0.000000281 26 6 -0.000000013 0.000000402 0.000000197 27 6 0.000000498 0.000001550 0.000000528 28 6 0.000000605 0.000001938 0.000000566 29 6 0.000000095 0.000001243 0.000000541 30 6 -0.000000433 0.000000139 0.000000178 31 6 -0.000000436 -0.000000286 -0.000000007 32 1 -0.000002879 0.000002998 0.000002100 33 1 -0.000002660 0.000000873 0.000001103 34 1 0.000000520 0.000000577 0.000000066 35 1 0.000000134 -0.000001790 -0.000000777 36 1 -0.000000014 -0.000003395 -0.000001442 37 1 -0.000000326 -0.000002386 -0.000000905 38 1 0.000000002 -0.000001383 -0.000000590 39 1 0.000001860 0.000001596 0.000000131 40 1 0.000001560 0.000000575 -0.000000208 41 1 0.000000912 0.000002091 0.000000620 42 1 0.000000167 0.000001594 0.000000619 43 1 -0.000000791 -0.000000431 0.000000051 44 1 -0.000001878 -0.000000906 0.000000150 45 1 -0.000001540 -0.000000630 0.000000174 46 1 0.000002313 -0.000000186 -0.000000758 47 1 0.000002348 -0.000001655 -0.000001370 48 1 0.000002011 -0.000000592 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003395 RMS 0.000001287 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 0.000000039 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -3.50D-11 DEPred=-5.01D-11 R= 6.99D-01 Trust test= 6.99D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.86310285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72563 0.27437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 -0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 -0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91968 0.00000 -0.00000 0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 -0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 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0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000010 0.000004 NO Predicted change in Energy=-7.273712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.946490 6.664015 2 9 0 -2.012781 10.802639 2.890068 3 9 0 2.348981 9.531850 -0.058559 4 8 0 1.107079 8.410635 4.440554 5 7 0 1.134663 11.169474 5.058022 6 7 0 2.181909 10.899856 5.862987 7 7 0 2.704189 12.552622 4.414237 8 7 0 -0.482829 7.355921 6.490466 9 7 0 3.712408 4.226369 12.040532 10 6 0 3.095878 11.753422 5.441928 11 6 0 1.464745 12.150881 4.199221 12 6 0 -0.086660 10.392499 5.137517 13 6 0 -0.045097 9.172601 4.181971 14 6 0 -1.330099 8.307379 4.365557 15 6 0 -1.303041 7.078780 3.446439 16 6 0 -1.462954 7.860287 5.798196 17 6 0 -2.194786 7.255427 8.035226 18 6 0 -0.875934 7.013134 7.769418 19 6 0 2.938021 4.699525 11.321378 20 6 0 0.107561 6.424895 8.696865 21 6 0 -0.142903 6.372994 10.074334 22 6 0 0.779655 5.805097 10.938673 23 6 0 1.975814 5.286794 10.428242 24 6 0 2.242438 5.340854 9.055915 25 6 0 1.310270 5.907836 8.199583 26 6 0 0.060303 9.664762 2.743496 27 6 0 1.174487 9.354235 1.964875 28 6 0 1.264601 9.844103 0.671035 29 6 0 0.284935 10.642508 0.103249 30 6 0 -0.831515 10.958382 0.871059 31 6 0 -0.921439 10.467671 2.162816 32 1 0 4.075751 11.805711 5.894772 33 1 0 0.778486 12.534906 3.456758 34 1 0 0.975849 7.977029 5.303243 35 1 0 -2.195568 8.927422 4.118251 36 1 0 -2.751341 7.050666 8.937686 37 1 0 -1.056966 6.793843 10.479179 38 1 0 0.584534 5.768036 12.004341 39 1 0 3.171494 4.938000 8.668720 40 1 0 1.505932 5.947259 7.134314 41 1 0 1.965215 8.737793 2.372431 42 1 0 0.398071 11.004593 -0.911450 43 1 0 -1.631133 11.579062 0.484340 44 1 0 -0.934595 11.038098 4.903026 45 1 0 -0.171756 10.052249 6.171082 46 1 0 -0.414841 6.478783 3.655060 47 1 0 -2.190666 6.464215 3.610627 48 1 0 -1.282591 7.385427 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827361 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661094 4.226016 4.800152 0.000000 5 N 5.455156 3.839400 5.507792 2.827228 0.000000 6 N 5.986269 5.142288 6.079808 3.061829 1.348105 7 N 7.641756 5.256932 5.408987 4.439314 2.188829 8 N 2.555538 5.213778 7.459460 2.800423 4.383077 9 N 9.343930 12.639466 13.281380 9.058448 10.178748 10 C 7.259324 5.789160 5.979012 4.016503 2.082005 11 C 6.584693 3.952825 5.076405 3.765051 1.345234 12 C 4.072742 2.988174 5.802781 2.416311 1.449703 13 C 4.022287 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723117 3.831502 5.624929 2.927589 5.027263 16 C 1.734242 4.173362 7.185161 2.958233 4.271556 17 C 1.717015 6.252079 9.557054 5.015824 5.938748 18 C 2.539577 6.281785 8.832963 4.119064 5.354375 19 C 8.188857 11.525859 12.377451 8.029348 9.183788 20 C 3.984578 7.574918 9.556913 4.801915 6.066889 21 C 4.696790 8.644760 10.902448 6.119960 7.057038 22 C 6.071795 9.876901 11.717107 7.008680 7.967724 23 C 6.755482 10.156648 11.319574 6.809222 8.009540 24 C 6.293523 9.271226 10.032419 5.658105 7.154238 25 C 4.977550 7.949384 9.077957 4.520574 6.130667 26 C 5.240617 2.369373 3.620390 2.355542 2.962336 27 C 6.417438 3.621123 2.346331 2.650266 3.586675 28 C 7.575648 4.072362 1.343759 4.035953 4.584665 29 C 7.801415 3.615453 2.349474 4.946654 5.054652 30 C 6.868305 2.344365 3.607595 4.794837 4.630451 31 C 5.548481 1.353561 4.062746 3.678909 3.619710 32 H 8.064189 6.863281 6.602600 4.738598 3.123292 33 H 6.733479 3.333626 4.882853 4.252698 2.134318 34 H 4.167514 4.768584 5.749077 0.974407 3.205785 35 H 2.834129 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155169 10.634941 6.079566 6.864211 37 H 4.417865 8.635892 11.407939 6.615293 7.303309 38 H 6.771311 10.731413 12.759040 8.029150 8.816434 39 H 7.120635 9.729518 9.896736 5.847939 7.484456 40 H 4.918395 7.346406 8.080683 3.672009 5.632083 41 H 6.582736 4.511761 2.586023 2.262866 3.716892 42 H 8.833873 4.506055 2.588908 5.989595 6.017005 43 H 7.290965 2.556563 4.508561 5.760934 5.360593 44 H 4.095615 2.295632 6.137425 3.359446 2.079209 45 H 3.531142 3.836340 6.740427 2.706482 2.047882 46 H 4.207343 4.672724 5.545349 2.581723 5.135352 47 H 3.480950 4.401451 6.594066 3.918221 5.940726 48 H 4.619046 3.528793 4.881746 3.306434 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439993 0.000000 9 N 9.221709 11.335933 7.628718 0.000000 10 C 1.319548 1.359518 5.765812 10.028869 0.000000 11 C 2.201706 1.320549 5.659903 11.372601 2.088753 12 C 2.435184 3.602513 3.347870 10.005283 3.474669 13 C 3.281582 4.363148 2.970032 10.017038 4.256037 14 C 4.614915 5.856615 2.477575 10.049217 5.711660 15 C 5.708345 6.852552 3.164752 10.351300 6.721959 16 C 4.746388 6.426385 1.301641 8.885747 6.005529 17 C 6.095567 8.072905 2.308068 7.753232 7.412711 18 C 5.300140 7.400030 1.381214 6.860128 6.607786 19 C 8.295170 10.461090 6.488171 1.157900 9.184243 20 C 5.688502 7.914064 2.466488 5.385958 6.922272 21 C 6.605503 8.850448 3.731729 4.830875 7.803711 22 C 7.327037 9.581294 4.877035 3.508207 8.423875 23 C 7.238128 9.459971 5.082548 2.596101 8.242278 24 C 6.411002 8.588829 4.250776 3.508679 7.410147 25 C 5.580295 7.773354 2.869361 4.832234 6.705515 26 C 3.969621 4.256905 4.434583 11.373164 4.567138 27 C 4.312670 4.309181 5.217368 11.586842 4.640877 28 C 5.377029 4.839427 6.565847 12.915733 5.455318 29 C 6.069541 5.299617 7.224103 13.979025 6.134902 30 C 5.831252 5.253277 6.684090 13.810300 6.078598 31 C 4.848589 4.749852 5.348264 12.569632 5.342711 32 H 2.099577 2.151986 6.398136 9.764671 1.080719 33 H 3.230004 2.150677 6.133204 12.301254 3.149908 34 H 3.211045 4.971271 1.980660 8.182131 4.333001 35 H 5.108513 6.102237 3.321220 10.943794 6.143110 36 H 6.971871 8.971951 3.350852 7.706125 8.278056 37 H 6.975591 9.170242 4.068832 5.637081 8.198624 38 H 8.161091 10.398712 5.836390 3.487354 9.230220 39 H 6.662968 8.735071 4.893384 3.488284 7.541080 40 H 5.157658 7.243304 2.520722 5.648095 6.253289 41 H 4.111624 4.389529 4.986051 10.811004 4.449070 42 H 7.006143 6.006456 8.299226 14.989429 6.942932 43 H 6.628005 5.931857 7.431492 14.702418 6.852205 44 H 3.263929 3.971580 4.035156 10.905883 4.128779 45 H 2.520535 4.196359 2.732940 9.136633 3.755408 46 H 5.582467 6.869950 2.968758 9.613724 6.583301 47 H 6.623251 7.853286 3.464870 10.531739 7.699151 48 H 6.029780 6.830699 4.169721 11.309417 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956820 2.518863 1.506650 2.483361 17 C 7.216133 4.762576 4.810852 3.914174 4.677967 18 C 6.679935 4.355452 4.268884 3.669824 4.344522 19 C 10.412415 8.933017 8.937480 8.922831 9.255384 20 C 7.406596 5.333719 5.287482 4.936683 5.475795 21 C 8.395563 6.366455 6.524363 6.143404 6.765578 22 C 9.282163 7.446353 7.594296 7.342911 7.879940 23 C 9.283189 7.636347 7.628859 7.537184 7.918818 24 C 8.400521 6.804238 6.608361 6.600208 6.859812 25 C 7.416359 5.607126 5.351348 5.237281 5.549133 26 C 3.205055 2.506499 1.523988 2.531164 3.006682 27 C 3.591349 3.568493 2.536906 3.623829 3.675713 28 C 4.220117 4.698522 3.806954 4.769013 4.684300 29 C 4.521518 5.054151 4.348047 5.121370 5.137971 30 C 4.215629 4.367803 3.843125 4.414513 4.680410 31 C 3.560059 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536851 4.810825 5.839707 34 H 4.344989 2.644028 1.931056 2.511132 3.073745 35 H 4.878026 2.762761 2.165340 1.093001 2.159957 36 H 8.138834 5.719235 5.868832 4.950113 5.679098 37 H 8.631034 6.513460 6.807143 6.304107 7.042810 38 H 10.121037 8.305987 8.554354 8.274364 8.861076 39 H 8.655350 7.268874 6.957674 7.080556 7.202542 40 H 6.863046 5.126764 4.639489 4.612944 4.771906 41 H 3.903434 3.820202 2.739498 3.875165 3.819334 42 H 5.345159 6.099149 5.430978 6.173195 6.107126 43 H 4.869474 5.044342 4.688180 5.085113 5.397612 44 H 2.736871 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765186 4.188675 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487210 3.722257 1.400410 26 C 3.861040 6.236404 5.759129 10.320606 6.778021 27 C 4.886954 7.253010 6.586175 10.598138 7.418831 28 C 6.137007 8.538145 7.936203 11.945578 8.800209 29 C 6.574822 8.974274 8.560965 12.969361 9.574443 30 C 5.854365 8.178978 7.946969 12.751152 9.092723 31 C 4.506404 6.813599 6.585582 11.491136 7.752204 32 H 6.800952 8.037802 7.141588 9.013344 7.249237 33 H 5.688449 7.594446 7.199035 11.309688 8.077196 34 H 2.491258 4.247042 3.231132 7.128121 3.831411 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027190 2.685653 4.597742 2.150615 41 H 4.925264 7.181244 6.338300 9.865983 6.985616 42 H 7.639988 10.041024 9.639102 13.994546 10.647898 43 H 6.488038 8.719369 8.630781 13.625219 9.850587 44 H 3.343497 5.070242 4.941657 9.816818 6.063080 45 H 2.571174 3.922996 3.505249 8.052821 4.428916 46 H 2.756832 4.791371 4.174456 8.554524 5.069084 47 H 2.695188 4.494787 4.396064 9.427261 5.581506 48 H 3.437663 5.711768 5.399372 10.229835 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038545 9.087101 9.049371 7.956414 6.741350 27 C 8.739945 9.658226 9.424160 8.217700 7.125145 28 C 10.121843 11.044145 10.792497 9.567739 8.495606 29 C 10.855152 11.876519 11.753647 10.587236 9.434991 30 C 10.305351 11.424057 11.462451 10.392193 9.154373 31 C 8.942294 10.082112 10.176091 9.154735 7.887660 32 H 8.048615 8.503679 8.213304 7.426186 6.909774 33 H 9.089028 10.063269 10.127701 9.232989 8.166716 34 H 5.156340 6.042669 5.873918 4.757753 3.575218 35 H 6.798049 8.069637 8.394677 7.545853 6.169771 36 H 2.924920 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131635 8.763880 7.502333 6.511015 42 H 11.934480 12.946265 12.797309 11.611545 10.479502 43 H 11.012990 12.183745 12.307879 11.286792 10.016967 44 H 7.009450 8.170189 8.489758 7.732956 6.498176 45 H 5.364059 6.455495 6.741294 6.028917 4.846378 46 H 6.425902 7.411592 7.280939 6.125785 4.894352 47 H 6.780941 7.934577 8.076246 7.110943 5.798675 48 H 7.825975 8.926859 8.916386 7.805790 6.523914 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535162 5.465452 6.248032 7.018908 7.073678 33 H 3.043396 3.535421 3.903458 3.882111 3.429777 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021419 4.065673 36 H 7.287443 8.326983 9.605654 10.008375 9.166594 37 H 8.326539 9.166698 10.530596 11.147773 10.474263 38 H 10.060941 10.677066 12.063193 12.864145 12.365066 39 H 8.193294 8.272406 9.574396 10.688355 10.633561 40 H 5.932028 6.200035 7.551001 8.542369 8.354842 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034073 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347711 3.694714 4.801074 5.517395 5.290661 47 H 4.007778 4.731275 5.657183 5.990695 5.435998 48 H 2.667943 3.178249 3.939113 4.281685 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961664 4.921656 0.000000 35 H 2.796336 7.125309 4.721918 3.516439 0.000000 36 H 7.805340 8.858835 8.519221 5.287652 5.201735 37 H 9.092704 8.513541 9.254355 5.685295 6.805144 38 H 11.009547 9.271944 10.903638 7.066646 8.938742 39 H 9.468693 7.461764 9.518614 5.038154 8.088734 40 H 7.144372 6.516279 7.579623 2.784560 5.628421 41 H 3.371822 5.125755 4.123367 3.185477 4.516189 42 H 3.388289 7.777646 4.644116 6.937029 6.028224 43 H 2.134511 7.867190 3.944005 6.556891 4.533772 44 H 2.798984 5.164916 2.695696 3.630442 2.580867 45 H 4.098877 4.603509 3.799223 2.525209 3.094376 46 H 4.288899 7.318326 6.175757 2.625884 3.062902 47 H 4.442382 8.544992 6.759647 3.896200 2.514975 48 H 3.112249 7.776650 5.646732 3.726852 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294099 4.960020 4.302056 0.000000 40 H 4.753318 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867462 10.173466 7.452301 5.538370 42 H 11.070583 12.230861 13.938219 11.673692 9.567565 43 H 9.655065 11.096161 13.091509 11.582444 9.261778 44 H 5.956396 7.008719 8.972735 8.261454 6.070540 45 H 4.828857 5.473619 7.276907 6.600839 4.537995 46 H 5.804517 6.861501 8.438863 6.353944 4.009626 47 H 5.388491 6.969285 8.867967 7.527709 5.133074 48 H 6.710683 8.105677 9.918606 8.071390 5.681049 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965338 4.505840 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523199 6.480493 6.127452 4.755514 4.377113 47 H 4.896288 6.911278 6.020665 4.916138 4.848290 48 H 3.518211 5.184325 4.622897 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993448491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000091 -0.000002990 -0.000001279 2 9 -0.000001016 -0.000001358 -0.000000276 3 9 0.000001077 0.000003012 0.000000956 4 8 0.000000454 0.000000901 0.000000234 5 7 -0.000002147 0.000000897 0.000001007 6 7 -0.000001990 0.000001213 0.000001036 7 7 -0.000003043 0.000002224 0.000001822 8 7 0.000000586 -0.000000980 -0.000000610 9 7 0.000001274 0.000001183 0.000000155 10 6 -0.000002742 0.000002434 0.000001868 11 6 -0.000002509 0.000001137 0.000001129 12 6 -0.000001442 -0.000000235 0.000000356 13 6 -0.000000056 0.000000015 0.000000019 14 6 0.000000560 -0.000001123 -0.000000622 15 6 0.000001907 -0.000000880 -0.000000923 16 6 0.000000377 -0.000001580 -0.000000804 17 6 0.000000162 -0.000002716 -0.000001184 18 6 0.000000432 -0.000001551 -0.000000728 19 6 0.000001016 0.000000855 -0.000000130 20 6 0.000000619 -0.000000961 -0.000000607 21 6 0.000000195 -0.000001500 -0.000000649 22 6 0.000000423 -0.000000976 -0.000000532 23 6 0.000001010 0.000000119 -0.000000173 24 6 0.000001359 0.000000695 -0.000000003 25 6 0.000001236 0.000000125 -0.000000282 26 6 0.000000033 0.000000446 0.000000192 27 6 0.000000527 0.000001539 0.000000501 28 6 0.000000595 0.000001918 0.000000627 29 6 0.000000107 0.000001247 0.000000490 30 6 -0.000000428 0.000000131 0.000000189 31 6 -0.000000454 -0.000000217 0.000000026 32 1 -0.000002878 0.000003003 0.000002103 33 1 -0.000002625 0.000000843 0.000001135 34 1 0.000000532 0.000000566 0.000000097 35 1 0.000000121 -0.000001781 -0.000000788 36 1 0.000000008 -0.000003402 -0.000001433 37 1 -0.000000316 -0.000002345 -0.000000899 38 1 0.000000004 -0.000001354 -0.000000589 39 1 0.000001835 0.000001573 0.000000117 40 1 0.000001551 0.000000560 -0.000000228 41 1 0.000000901 0.000002105 0.000000625 42 1 0.000000165 0.000001588 0.000000619 43 1 -0.000000805 -0.000000436 0.000000050 44 1 -0.000001886 -0.000000928 0.000000166 45 1 -0.000001515 -0.000000581 0.000000201 46 1 0.000002320 -0.000000182 -0.000000758 47 1 0.000002357 -0.000001645 -0.000001377 48 1 0.000002019 -0.000000607 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000038 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= -5.91D-12 DEPred=-7.27D-12 R= 8.13D-01 Trust test= 8.13D-01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.74667535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 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 0.000177 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.385994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963113 7.946524 6.664025 2 9 0 -2.012783 10.802625 2.890065 3 9 0 2.348993 9.531862 -0.058553 4 8 0 1.107090 8.410644 4.440560 5 7 0 1.134649 11.169491 5.058013 6 7 0 2.181906 10.899885 5.862968 7 7 0 2.704150 12.552665 4.414220 8 7 0 -0.482825 7.355911 6.490467 9 7 0 3.712385 4.226314 12.040527 10 6 0 3.095859 11.753467 5.441905 11 6 0 1.464711 12.150905 4.199211 12 6 0 -0.086663 10.392502 5.137517 13 6 0 -0.045091 9.172603 4.181973 14 6 0 -1.330088 8.307372 4.365558 15 6 0 -1.303016 7.078769 3.446447 16 6 0 -1.462946 7.860288 5.798198 17 6 0 -2.194775 7.255457 8.035237 18 6 0 -0.875928 7.013140 7.769423 19 6 0 2.938004 4.699482 11.321375 20 6 0 0.107561 6.424890 8.696869 21 6 0 -0.142888 6.373018 10.074341 22 6 0 0.779665 5.805109 10.938678 23 6 0 1.975802 5.286764 10.428242 24 6 0 2.242411 5.340794 9.055910 25 6 0 1.310249 5.907788 8.199580 26 6 0 0.060310 9.664762 2.743498 27 6 0 1.174497 9.354241 1.964879 28 6 0 1.264610 9.844108 0.671039 29 6 0 0.284939 10.642505 0.103250 30 6 0 -0.831515 10.958373 0.871057 31 6 0 -0.921437 10.467663 2.162815 32 1 0 4.075734 11.805770 5.894743 33 1 0 0.778441 12.534922 3.456754 34 1 0 0.975858 7.977033 5.303247 35 1 0 -2.195560 8.927409 4.118244 36 1 0 -2.751328 7.050711 8.937702 37 1 0 -1.056933 6.793902 10.479190 38 1 0 0.584557 5.768072 12.004349 39 1 0 3.171451 4.937906 8.668710 40 1 0 1.505899 5.947188 7.134308 41 1 0 1.965229 8.737806 2.372438 42 1 0 0.398074 11.004589 -0.911449 43 1 0 -1.631136 11.579046 0.484336 44 1 0 -0.934607 11.038090 4.903029 45 1 0 -0.171750 10.052254 6.171083 46 1 0 -0.414816 6.478777 3.655079 47 1 0 -2.190640 6.464201 3.610630 48 1 0 -1.282558 7.385410 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827340 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661089 4.226016 4.800153 0.000000 5 N 5.455131 3.839390 5.507786 2.827233 0.000000 6 N 5.986256 5.142278 6.079787 3.061829 1.348105 7 N 7.641729 5.256914 5.408982 4.439328 2.188828 8 N 2.555538 5.213780 7.459465 2.800430 4.383098 9 N 9.343929 12.639476 13.281393 9.058459 10.178798 10 C 7.259307 5.789146 5.978994 4.016511 2.082005 11 C 6.584661 3.952808 5.076405 3.765063 1.345234 12 C 4.072714 2.988173 5.802781 2.416310 1.449703 13 C 4.022276 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440517 3.840072 15 C 3.723134 3.831505 5.624932 2.927586 5.027262 16 C 1.734242 4.173356 7.185163 2.958235 4.271557 17 C 1.717015 6.252065 9.557054 5.015822 5.938737 18 C 2.539576 6.281781 8.832966 4.119066 5.354384 19 C 8.188856 11.525868 12.377463 8.029358 9.183835 20 C 3.984578 7.574918 9.556919 4.801920 6.066912 21 C 4.696791 8.644752 10.902445 6.119955 7.057039 22 C 6.071796 9.876897 11.717106 7.008678 7.967737 23 C 6.755482 10.156655 11.319584 6.809230 8.009581 24 C 6.293522 9.271241 10.032439 5.658126 7.154302 25 C 4.977549 7.949397 9.077977 4.520597 6.130726 26 C 5.240607 2.369372 3.620390 2.355542 2.962329 27 C 6.417434 3.621123 2.346331 2.650267 3.586669 28 C 7.575642 4.072362 1.343759 4.035954 4.584656 29 C 7.801406 3.615453 2.349474 4.946655 5.054641 30 C 6.868292 2.344365 3.607594 4.794837 4.630439 31 C 5.548466 1.353561 4.062747 3.678909 3.619699 32 H 8.064177 6.863267 6.602577 4.738605 3.123291 33 H 6.733440 3.333605 4.882867 4.252712 2.134318 34 H 4.167510 4.768583 5.749077 0.974407 3.205799 35 H 2.834127 2.249059 6.201932 3.358337 4.123154 36 H 2.452945 7.155153 10.634941 6.079563 6.864194 37 H 4.417866 8.635874 11.407926 6.615278 7.303286 38 H 6.771312 10.731406 12.759034 8.029143 8.816435 39 H 7.120633 9.729540 9.896766 5.847970 7.484541 40 H 4.918391 7.346426 8.080714 3.672048 5.632165 41 H 6.582735 4.511761 2.586023 2.262867 3.716889 42 H 8.833864 4.506055 2.588907 5.989596 6.016994 43 H 7.290949 2.556563 4.508561 5.760934 5.360580 44 H 4.095574 2.295633 6.137430 3.359446 2.079209 45 H 3.531119 3.836344 6.740424 2.706478 2.047883 46 H 4.207358 4.672730 5.545361 2.581722 5.135355 47 H 3.480979 4.401450 6.594067 3.918220 5.940726 48 H 4.619063 3.528801 4.881744 3.306426 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478203 6.440021 0.000000 9 N 9.221776 11.336014 7.628717 0.000000 10 C 1.319548 1.359518 5.765845 10.028955 0.000000 11 C 2.201706 1.320549 5.659923 11.372661 2.088753 12 C 2.435185 3.602513 3.347880 10.005308 3.474669 13 C 3.281579 4.363150 2.970038 10.017049 4.256037 14 C 4.614917 5.856616 2.477574 10.049215 5.711663 15 C 5.708343 6.852554 3.164740 10.351278 6.721961 16 C 4.746397 6.426389 1.301641 8.885746 6.005538 17 C 6.095568 8.072895 2.308068 7.753231 7.412710 18 C 5.300161 7.400046 1.381214 6.860127 6.607809 19 C 8.295233 10.461164 6.488171 1.157900 9.184323 20 C 5.688539 7.914100 2.466488 5.385958 6.922315 21 C 6.605517 8.850459 3.731727 4.830875 7.803728 22 C 7.327063 9.581321 4.877033 3.508206 8.423908 23 C 7.238186 9.460035 5.082547 2.596101 8.242350 24 C 6.411087 8.588921 4.250777 3.508679 7.410248 25 C 5.580374 7.773436 2.869363 4.832234 6.705605 26 C 3.969608 4.256899 4.434587 11.373175 4.567127 27 C 4.312653 4.309179 5.217373 11.586854 4.640865 28 C 5.377009 4.839418 6.565851 12.915745 5.455300 29 C 6.069520 5.299600 7.224106 13.979037 6.134880 30 C 5.831235 5.253256 6.684092 13.810311 6.078576 31 C 4.848576 4.749836 5.348267 12.569643 5.342695 32 H 2.099577 2.151986 6.398172 9.764775 1.080719 33 H 3.230004 2.150677 6.133218 12.301307 3.149908 34 H 3.211059 4.971294 1.980667 8.182140 4.333022 35 H 5.108516 6.102233 3.321221 10.943796 6.143110 36 H 6.971867 8.971935 3.350852 7.706123 8.278049 37 H 6.975578 9.170221 4.068829 5.637081 8.198610 38 H 8.161103 10.398723 5.836389 3.487354 9.230236 39 H 6.663076 8.735193 4.893386 3.488283 7.541210 40 H 5.157761 7.243411 2.520725 5.648095 6.253405 41 H 4.111609 4.389536 4.986057 10.811015 4.449063 42 H 7.006122 6.006436 8.299229 14.989441 6.942908 43 H 6.627988 5.931832 7.431494 14.702429 6.852182 44 H 3.263930 3.971577 4.035159 10.905902 4.128778 45 H 2.520538 4.196358 2.732954 9.136654 3.755409 46 H 5.582467 6.869961 2.968740 9.613694 6.583308 47 H 6.623253 7.853287 3.464858 10.531714 7.699154 48 H 6.029771 6.830695 4.169710 11.309393 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755136 2.547507 1.559983 0.000000 15 C 5.826966 3.914084 2.550983 1.534589 0.000000 16 C 5.434826 2.956816 2.518862 1.506650 2.483361 17 C 7.216117 4.762559 4.810846 3.914174 4.677975 18 C 6.679943 4.355451 4.268884 3.669823 4.344518 19 C 10.412470 8.933039 8.937490 8.922829 9.255363 20 C 7.406621 5.333728 5.287486 4.936682 5.475784 21 C 8.395565 6.366446 6.524357 6.143401 6.765572 22 C 9.282179 7.446353 7.594294 7.342908 7.879930 23 C 9.283236 7.636366 7.628868 7.537183 7.918799 24 C 8.400593 6.804274 6.608380 6.600208 6.859787 25 C 7.416423 5.607161 5.351367 5.237281 5.549110 26 C 3.205051 2.506498 1.523988 2.531164 3.006685 27 C 3.591350 3.568493 2.536906 3.623829 3.675716 28 C 4.220113 4.698521 3.806954 4.769013 4.684303 29 C 4.521508 5.054150 4.348047 5.121370 5.137975 30 C 4.215613 4.367802 3.843124 4.414512 4.680414 31 C 3.560044 3.090526 2.553852 3.112222 3.643888 32 H 3.132314 4.460524 5.181539 6.618165 7.567671 33 H 1.081516 2.857155 3.536854 4.810821 5.839707 34 H 4.345007 2.644032 1.931057 2.511130 3.073736 35 H 4.878019 2.762764 2.165340 1.093001 2.159957 36 H 8.138812 5.719214 5.868824 4.950113 5.679108 37 H 8.631009 6.513434 6.807128 6.304102 7.042811 38 H 10.121038 8.305978 8.554347 8.274361 8.861069 39 H 8.655446 7.268923 6.957702 7.080556 7.202512 40 H 6.863133 5.126816 4.639521 4.612946 4.771875 41 H 3.903442 3.820202 2.739498 3.875166 3.819335 42 H 5.345148 6.099149 5.430978 6.173194 6.107130 43 H 4.869455 5.044341 4.688179 5.085112 5.397616 44 H 2.736868 1.091228 2.188881 2.811067 4.234805 45 H 3.312193 1.091452 2.178620 2.765191 4.188677 46 H 6.000145 4.197922 2.769660 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721252 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455089 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861039 6.236398 5.759129 10.320616 6.778025 27 C 4.886955 7.253009 6.586177 10.598149 7.418836 28 C 6.137008 8.538142 7.936205 11.945589 8.800214 29 C 6.574821 8.974269 8.560965 12.969372 9.574446 30 C 5.854362 8.178970 7.946968 12.751162 9.092726 31 C 4.506401 6.813590 6.585580 11.491145 7.752207 32 H 6.800965 8.037807 7.141617 9.013440 7.249288 33 H 5.688442 7.594424 7.199037 11.309735 8.077213 34 H 2.491259 4.247041 3.231135 7.128129 3.831417 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601415 2.936477 37 H 4.818061 2.735072 2.724640 4.588616 2.160761 38 H 6.861920 5.068614 4.649495 2.673397 3.405637 39 H 6.185288 5.879516 4.636442 2.673570 3.405780 40 H 3.776133 4.027186 2.685652 4.597742 2.150615 41 H 4.925267 7.181245 6.338304 9.865993 6.985623 42 H 7.639987 10.041019 9.639103 13.994557 10.647902 43 H 6.488033 8.719359 8.630778 13.625229 9.850588 44 H 3.343485 5.070213 4.941648 9.816835 6.063081 45 H 2.571175 3.922980 3.505249 8.052841 4.428925 46 H 2.756830 4.791376 4.174446 8.554496 5.069066 47 H 2.695191 4.494803 4.396062 9.427238 5.581496 48 H 3.437663 5.711775 5.399368 10.229813 6.521297 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038540 9.087099 9.049379 7.956432 6.741367 27 C 8.739941 9.658225 9.424169 8.217719 7.125164 28 C 10.121838 11.044144 10.792506 9.567758 8.495625 29 C 10.855147 11.876517 11.753656 10.587254 9.435008 30 C 10.305344 11.424055 11.462459 10.392210 9.154388 31 C 8.942287 10.082110 10.176099 9.154752 7.887675 32 H 8.048640 8.503722 8.213390 7.426303 6.909876 33 H 9.089024 10.063278 10.127740 9.233051 8.166770 34 H 5.156336 6.042668 5.873926 4.757772 3.575240 35 H 6.798049 8.069638 8.394679 7.545856 6.169774 36 H 2.924923 4.245391 5.261082 5.279699 4.283398 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328006 9.131634 8.763890 7.502354 6.511036 42 H 11.934474 12.946263 12.797318 11.611563 10.479518 43 H 11.012983 12.183743 12.307887 11.286808 10.016981 44 H 7.009435 8.170183 8.489771 7.732985 6.498202 45 H 5.364050 6.455493 6.741311 6.028951 4.846413 46 H 6.425890 7.411575 7.280913 6.125752 4.894321 47 H 6.780941 7.934570 8.076226 7.110911 5.798645 48 H 7.825969 8.926848 8.916367 7.805765 6.523892 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535151 5.465437 6.248010 7.018882 7.073655 33 H 3.043397 3.535433 3.903467 3.882110 3.429766 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742729 4.021995 4.969541 5.021415 4.065668 36 H 7.287436 8.326980 9.605651 10.008369 9.166584 37 H 8.326524 9.166685 10.530582 11.147758 10.474247 38 H 10.060934 10.677059 12.063186 12.864137 12.365059 39 H 8.193321 8.272436 9.574425 10.688382 10.633586 40 H 5.932056 6.200067 7.551030 8.542395 8.354866 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989535 4.916492 4.968064 4.034077 45 H 3.457216 4.471214 5.688316 6.113556 5.417252 46 H 3.347719 3.694724 4.801085 5.517407 5.290671 47 H 4.007778 4.731276 5.657183 5.990696 5.435997 48 H 2.667943 3.178246 3.939112 4.281688 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378835 0.000000 33 H 2.972781 4.165044 0.000000 34 H 4.434555 4.961686 4.921673 0.000000 35 H 2.796332 7.125310 4.721907 3.516439 0.000000 36 H 7.805329 8.858836 8.519192 5.287651 5.201735 37 H 9.092688 8.513534 9.254324 5.685282 6.805142 38 H 11.009540 9.271969 10.903634 7.066640 8.938742 39 H 9.468718 7.461915 9.518699 5.038181 8.088738 40 H 7.144396 6.516407 7.579699 2.784600 5.628424 41 H 3.371823 5.125745 4.123384 3.185478 4.516188 42 H 3.388289 7.777617 4.644115 6.937029 6.028219 43 H 2.134511 7.867164 3.943987 6.556891 4.533766 44 H 2.798988 5.164916 2.695691 3.630444 2.580865 45 H 4.098879 4.603510 3.799222 2.525210 3.094388 46 H 4.288908 7.318333 6.175767 2.625872 3.062902 47 H 4.442381 8.544997 6.759643 3.896193 2.514973 48 H 3.112255 7.776643 5.646731 3.726839 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305019 0.000000 38 H 4.709312 2.464331 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753312 4.298054 4.959663 2.479336 0.000000 41 H 8.258019 8.867449 10.173460 7.452332 5.538405 42 H 11.070576 12.230846 13.938211 11.673719 9.567590 43 H 9.655052 11.096144 13.091502 11.582468 9.261800 44 H 5.956362 7.008685 8.972720 8.261496 6.070581 45 H 4.828836 5.473590 7.276895 6.600885 4.538047 46 H 5.804524 6.861495 8.438848 6.353904 4.009584 47 H 5.388511 6.969298 8.867966 7.527667 5.133031 48 H 6.710694 8.105676 9.918597 8.071359 5.681020 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965343 4.505844 0.000000 45 H 4.552379 7.168954 6.066300 1.778141 0.000000 46 H 3.523208 6.480505 6.127462 4.755512 4.377111 47 H 4.896289 6.911278 6.020664 4.916134 4.848294 48 H 3.518205 5.184328 4.622905 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722534 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989819000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000012 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2204. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2219 1141. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000234 -0.000003110 -0.000001251 2 9 -0.000001058 -0.000001237 -0.000000267 3 9 0.000000967 0.000003003 0.000001039 4 8 0.000000349 0.000000990 0.000000256 5 7 -0.000001910 0.000000275 0.000000879 6 7 -0.000002446 0.000001900 0.000001354 7 7 -0.000002766 0.000002101 0.000001518 8 7 0.000000635 -0.000000796 -0.000000511 9 7 0.000001356 0.000001257 0.000000179 10 6 -0.000002551 0.000002131 0.000001755 11 6 -0.000002762 0.000001554 0.000001580 12 6 -0.000001242 0.000000026 0.000000278 13 6 -0.000000031 -0.000000320 0.000000099 14 6 0.000000459 -0.000001030 -0.000000697 15 6 0.000001844 -0.000000975 -0.000000996 16 6 0.000000774 -0.000001628 -0.000000667 17 6 0.000000269 -0.000002770 -0.000001175 18 6 0.000000516 -0.000001540 -0.000000982 19 6 0.000001190 0.000000607 0.000000108 20 6 0.000000537 -0.000000962 -0.000000657 21 6 0.000000139 -0.000001578 -0.000000662 22 6 -0.000000007 -0.000000854 -0.000000381 23 6 0.000001036 0.000000174 -0.000000286 24 6 0.000001478 0.000000808 -0.000000368 25 6 0.000001197 0.000000230 -0.000000301 26 6 0.000000043 0.000000396 0.000000183 27 6 0.000000407 0.000001552 0.000000575 28 6 0.000000784 0.000001921 0.000000393 29 6 0.000000033 0.000001242 0.000000640 30 6 -0.000000469 0.000000177 0.000000167 31 6 -0.000000389 -0.000000305 -0.000000129 32 1 -0.000002849 0.000002977 0.000002097 33 1 -0.000002664 0.000000865 0.000001109 34 1 0.000000504 0.000000576 0.000000082 35 1 0.000000164 -0.000001813 -0.000000744 36 1 -0.000000063 -0.000003398 -0.000001434 37 1 -0.000000318 -0.000002460 -0.000000897 38 1 -0.000000023 -0.000001422 -0.000000553 39 1 0.000001923 0.000001631 0.000000131 40 1 0.000001604 0.000000594 -0.000000155 41 1 0.000000911 0.000002059 0.000000633 42 1 0.000000181 0.000001599 0.000000601 43 1 -0.000000777 -0.000000418 0.000000057 44 1 -0.000001876 -0.000000959 0.000000219 45 1 -0.000001575 -0.000000656 0.000000119 46 1 0.000002337 -0.000000188 -0.000000739 47 1 0.000002379 -0.000001642 -0.000001370 48 1 0.000001993 -0.000000585 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 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 0.000000652 RMS 0.000000130 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= 2.36D-11 DEPred=-1.39D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.42816552D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21057 0.78943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 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-0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 -0.00000 0.00000 0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.104262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946502 6.664020 2 9 0 -2.012781 10.802635 2.890066 3 9 0 2.348985 9.531850 -0.058556 4 8 0 1.107082 8.410638 4.440557 5 7 0 1.134659 11.169480 5.058017 6 7 0 2.181909 10.899867 5.862979 7 7 0 2.704177 12.552635 4.414227 8 7 0 -0.482828 7.355919 6.490468 9 7 0 3.712401 4.226349 12.040529 10 6 0 3.095873 11.753438 5.441918 11 6 0 1.464735 12.150888 4.199214 12 6 0 -0.086660 10.392502 5.137517 13 6 0 -0.045095 9.172603 4.181973 14 6 0 -1.330096 8.307378 4.365559 15 6 0 -1.303035 7.078778 3.446443 16 6 0 -1.462952 7.860289 5.798198 17 6 0 -2.194783 7.255437 8.035231 18 6 0 -0.875933 7.013136 7.769421 19 6 0 2.938016 4.699510 11.321376 20 6 0 0.107561 6.424894 8.696867 21 6 0 -0.142902 6.372993 10.074336 22 6 0 0.779655 5.805092 10.938674 23 6 0 1.975810 5.286783 10.428242 24 6 0 2.242432 5.340842 9.055914 25 6 0 1.310266 5.907828 8.199583 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174490 9.354235 1.964877 28 6 0 1.264604 9.844102 0.671036 29 6 0 0.284937 10.642504 0.103249 30 6 0 -0.831514 10.958378 0.871057 31 6 0 -0.921438 10.467668 2.162815 32 1 0 4.075747 11.805733 5.894760 33 1 0 0.778473 12.534909 3.456753 34 1 0 0.975851 7.977031 5.303246 35 1 0 -2.195566 8.927421 4.118251 36 1 0 -2.751338 7.050681 8.937692 37 1 0 -1.056962 6.793848 10.479182 38 1 0 0.584535 5.768032 12.004342 39 1 0 3.171487 4.937983 8.668718 40 1 0 1.505927 5.947249 7.134314 41 1 0 1.965219 8.737796 2.372435 42 1 0 0.398073 11.004588 -0.911450 43 1 0 -1.631133 11.579055 0.484337 44 1 0 -0.934598 11.038097 4.903028 45 1 0 -0.171752 10.052253 6.171083 46 1 0 -0.414835 6.478783 3.655066 47 1 0 -2.190660 6.464212 3.610631 48 1 0 -1.282584 7.385423 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827356 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455150 3.839397 5.507790 2.827230 0.000000 6 N 5.986267 5.142285 6.079800 3.061829 1.348105 7 N 7.641750 5.256926 5.408983 4.439318 2.188829 8 N 2.555538 5.213779 7.459461 2.800425 4.383085 9 N 9.343929 12.639470 13.281382 9.058451 10.178767 10 C 7.259321 5.789156 5.979006 4.016506 2.082005 11 C 6.584684 3.952819 5.076403 3.765054 1.345234 12 C 4.072735 2.988175 5.802781 2.416310 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440518 3.840071 15 C 3.723122 3.831501 5.624929 2.927589 5.027263 16 C 1.734242 4.173361 7.185162 2.958234 4.271557 17 C 1.717015 6.252076 9.557053 5.015823 5.938747 18 C 2.539577 6.281785 8.832963 4.119065 5.354380 19 C 8.188857 11.525863 12.377453 8.029351 9.183805 20 C 3.984578 7.574919 9.556913 4.801916 6.066899 21 C 4.696790 8.644761 10.902448 6.119961 7.057046 22 C 6.071795 9.876903 11.717107 7.008681 7.967736 23 C 6.755482 10.156651 11.319575 6.809224 8.009555 24 C 6.293523 9.271230 10.032421 5.658108 7.154255 25 C 4.977550 7.949387 9.077959 4.520578 6.130682 26 C 5.240614 2.369373 3.620390 2.355542 2.962333 27 C 6.417437 3.621123 2.346331 2.650266 3.586672 28 C 7.575646 4.072362 1.343759 4.035953 4.584661 29 C 7.801412 3.615453 2.349474 4.946654 5.054648 30 C 6.868302 2.344365 3.607595 4.794837 4.630447 31 C 5.548477 1.353561 4.062746 3.678909 3.619706 32 H 8.064188 6.863277 6.602592 4.738601 3.123292 33 H 6.733468 3.333618 4.882855 4.252701 2.134318 34 H 4.167513 4.768584 5.749076 0.974407 3.205790 35 H 2.834129 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155166 10.634941 6.079565 6.864208 37 H 4.417865 8.635892 11.407938 6.615292 7.303314 38 H 6.771311 10.731416 12.759040 8.029151 8.816445 39 H 7.120635 9.729521 9.896739 5.847944 7.484476 40 H 4.918395 7.346408 8.080686 3.672014 5.632099 41 H 6.582736 4.511761 2.586023 2.262865 3.716890 42 H 8.833871 4.506055 2.588907 5.989595 6.017000 43 H 7.290961 2.556563 4.508561 5.760934 5.360588 44 H 4.095603 2.295634 6.137427 3.359446 2.079209 45 H 3.531137 3.836343 6.740425 2.706480 2.047883 46 H 4.207348 4.672724 5.545350 2.581723 5.135353 47 H 3.480958 4.401450 6.594066 3.918221 5.940726 48 H 4.619051 3.528793 4.881746 3.306433 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478185 6.440003 0.000000 9 N 9.221733 11.335962 7.628718 0.000000 10 C 1.319548 1.359518 5.765825 10.028900 0.000000 11 C 2.201706 1.320549 5.659910 11.372622 2.088753 12 C 2.435184 3.602513 3.347874 10.005292 3.474669 13 C 3.281581 4.363148 2.970034 10.017041 4.256037 14 C 4.614916 5.856615 2.477575 10.049216 5.711662 15 C 5.708345 6.852552 3.164748 10.351293 6.721961 16 C 4.746393 6.426388 1.301641 8.885746 6.005533 17 C 6.095571 8.072905 2.308068 7.753232 7.412714 18 C 5.300150 7.400038 1.381214 6.860128 6.607796 19 C 8.295193 10.461117 6.488171 1.157900 9.184272 20 C 5.688517 7.914079 2.466488 5.385958 6.922289 21 C 6.605517 8.850461 3.731729 4.830875 7.803726 22 C 7.327054 9.581312 4.877035 3.508206 8.423895 23 C 7.238150 9.459995 5.082547 2.596100 8.242305 24 C 6.411026 8.588855 4.250776 3.508679 7.410177 25 C 5.580317 7.773376 2.869361 4.832234 6.705540 26 C 3.969617 4.256902 4.434584 11.373167 4.567134 27 C 4.312664 4.309179 5.217369 11.586845 4.640873 28 C 5.377022 4.839422 6.565848 12.915735 5.455312 29 C 6.069533 5.299609 7.224103 13.979027 6.134894 30 C 5.831246 5.253268 6.684091 13.810303 6.078590 31 C 4.848585 4.749845 5.348265 12.569636 5.342706 32 H 2.099577 2.151986 6.398150 9.764710 1.080719 33 H 3.230004 2.150677 6.133209 12.301273 3.149908 34 H 3.211051 4.971279 1.980662 8.182133 4.333009 35 H 5.108514 6.102235 3.321220 10.943794 6.143110 36 H 6.971874 8.971950 3.350852 7.706125 8.278058 37 H 6.975601 9.170250 4.068832 5.637080 8.198634 38 H 8.161107 10.398729 5.836391 3.487354 9.230239 39 H 6.662995 8.735102 4.893384 3.488283 7.541113 40 H 5.157680 7.243328 2.520721 5.648094 6.253316 41 H 4.111618 4.389530 4.986052 10.811005 4.449067 42 H 7.006136 6.006447 8.299227 14.989431 6.942924 43 H 6.628000 5.931847 7.431493 14.702421 6.852197 44 H 3.263929 3.971580 4.035157 10.905889 4.128779 45 H 2.520536 4.196359 2.732946 9.136640 3.755408 46 H 5.582468 6.869953 2.968753 9.613715 6.583305 47 H 6.623252 7.853286 3.464865 10.531730 7.699153 48 H 6.029779 6.830697 4.169718 11.309410 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216131 4.762573 4.810850 3.914174 4.677969 18 C 6.679940 4.355454 4.268884 3.669823 4.344521 19 C 10.412435 8.933025 8.937483 8.922830 9.255377 20 C 7.406606 5.333723 5.287483 4.936683 5.475792 21 C 8.395572 6.366458 6.524364 6.143404 6.765575 22 C 9.282176 7.446358 7.594298 7.342910 7.879936 23 C 9.283207 7.636354 7.628862 7.537184 7.918812 24 C 8.400541 6.804246 6.608364 6.600207 6.859805 25 C 7.416375 5.607134 5.351351 5.237280 5.549127 26 C 3.205052 2.506499 1.523988 2.531164 3.006683 27 C 3.591347 3.568493 2.536906 3.623829 3.675714 28 C 4.220113 4.698522 3.806954 4.769013 4.684300 29 C 4.521513 5.054151 4.348047 5.121370 5.137971 30 C 4.215622 4.367803 3.843125 4.414513 4.680410 31 C 3.560052 3.090527 2.553853 3.112223 3.643884 32 H 3.132314 4.460523 5.181540 6.618163 7.567671 33 H 1.081516 2.857155 3.536851 4.810822 5.839704 34 H 4.344994 2.644030 1.931056 2.511132 3.073743 35 H 4.878023 2.762762 2.165340 1.093001 2.159957 36 H 8.138830 5.719231 5.868830 4.950113 5.679101 37 H 8.631039 6.513461 6.807143 6.304107 7.042809 38 H 10.121048 8.305991 8.554355 8.274364 8.861072 39 H 8.655373 7.268884 6.957678 7.080555 7.202534 40 H 6.863064 5.126773 4.639493 4.612943 4.771899 41 H 3.903435 3.820202 2.739498 3.875165 3.819335 42 H 5.345153 6.099150 5.430978 6.173195 6.107126 43 H 4.869466 5.044342 4.688180 5.085112 5.397611 44 H 2.736871 1.091228 2.188882 2.811070 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188677 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487210 3.722256 1.400410 26 C 3.861040 6.236402 5.759129 10.320608 6.778022 27 C 4.886954 7.253010 6.586175 10.598140 7.418832 28 C 6.137008 8.538144 7.936203 11.945580 8.800210 29 C 6.574822 8.974273 8.560965 12.969364 9.574443 30 C 5.854364 8.178976 7.946969 12.751155 9.092724 31 C 4.506403 6.813597 6.585582 11.491139 7.752206 32 H 6.800958 8.037807 7.141601 9.013379 7.249257 33 H 5.688447 7.594441 7.199037 11.309705 8.077203 34 H 2.491258 4.247042 3.231132 7.128123 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936479 37 H 4.818064 2.735068 2.724641 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027190 2.685653 4.597741 2.150615 41 H 4.925264 7.181244 6.338300 9.865984 6.985617 42 H 7.639987 10.041023 9.639102 13.994548 10.647899 43 H 6.488037 8.719367 8.630781 13.625222 9.850587 44 H 3.343493 5.070234 4.941655 9.816823 6.063081 45 H 2.571176 3.922994 3.505251 8.052828 4.428920 46 H 2.756832 4.791373 4.174453 8.554516 5.069079 47 H 2.695188 4.494791 4.396062 9.427253 5.581502 48 H 3.437663 5.711770 5.399371 10.229829 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038546 9.087103 9.049373 7.956416 6.741352 27 C 8.739945 9.658227 9.424162 8.217702 7.125147 28 C 10.121843 11.044146 10.792499 9.567741 8.495608 29 C 10.855153 11.876520 11.753649 10.587238 9.434993 30 C 10.305352 11.424059 11.462453 10.392196 9.154375 31 C 8.942295 10.082114 10.176094 9.154738 7.887662 32 H 8.048634 8.503704 8.213336 7.426221 6.909803 33 H 9.089034 10.063279 10.127715 9.233006 8.166729 34 H 5.156341 6.042670 5.873920 4.757756 3.575221 35 H 6.798050 8.069638 8.394677 7.545853 6.169771 36 H 2.924920 4.245389 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131635 8.763882 7.502335 6.511017 42 H 11.934480 12.946266 12.797311 11.611547 10.479504 43 H 11.012991 12.183747 12.307882 11.286795 10.016969 44 H 7.009450 8.170191 8.489763 7.732962 6.498181 45 H 5.364062 6.455500 6.741300 6.028925 4.846385 46 H 6.425898 7.411586 7.280931 6.125776 4.894344 47 H 6.780938 7.934572 8.076239 7.110934 5.798667 48 H 7.825973 8.926856 8.916381 7.805783 6.523908 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535159 5.465447 6.248025 7.018899 7.073670 33 H 3.043393 3.535422 3.903458 3.882108 3.429771 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742731 4.021998 4.969544 5.021418 4.065672 36 H 7.287441 8.326982 9.605654 10.008373 9.166592 37 H 8.326539 9.166698 10.530595 11.147773 10.474264 38 H 10.060942 10.677066 12.063194 12.864146 12.365068 39 H 8.193298 8.272410 9.574399 10.688358 10.633564 40 H 5.932031 6.200039 7.551003 8.542371 8.354844 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968062 4.034076 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347712 3.694715 4.801075 5.517396 5.290661 47 H 4.007778 4.731276 5.657183 5.990695 5.435997 48 H 2.667943 3.178249 3.939113 4.281685 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961673 4.921661 0.000000 35 H 2.796335 7.125309 4.721913 3.516439 0.000000 36 H 7.805337 8.858839 8.519215 5.287652 5.201735 37 H 9.092705 8.513555 9.254357 5.685294 6.805145 38 H 11.009549 9.271967 10.903647 7.066646 8.938743 39 H 9.468697 7.461804 9.518634 5.038158 8.088734 40 H 7.144374 6.516310 7.579638 2.784566 5.628420 41 H 3.371822 5.125752 4.123370 3.185477 4.516189 42 H 3.388289 7.777636 4.644113 6.937029 6.028223 43 H 2.134511 7.867181 3.943997 6.556891 4.533770 44 H 2.798987 5.164916 2.695695 3.630443 2.580866 45 H 4.098879 4.603509 3.799223 2.525209 3.094380 46 H 4.288900 7.318330 6.175757 2.625882 3.062902 47 H 4.442381 8.544995 6.759644 3.896198 2.514974 48 H 3.112250 7.776650 5.646728 3.726849 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294099 4.960020 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867461 10.173466 7.452304 5.538374 42 H 11.070581 12.230861 13.938220 11.673694 9.567567 43 H 9.655062 11.096161 13.091511 11.582447 9.261780 44 H 5.956386 7.008717 8.972736 8.261461 6.070546 45 H 4.828853 5.473620 7.276910 6.600847 4.538003 46 H 5.804520 6.861498 8.438857 6.353934 4.009616 47 H 5.388496 6.969285 8.867963 7.527698 5.133065 48 H 6.710686 8.105676 9.918602 8.071382 5.681042 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965341 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523200 6.480494 6.127453 4.755513 4.377113 47 H 4.896289 6.911278 6.020664 4.916137 4.848292 48 H 3.518211 5.184324 4.622897 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991874888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2966 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2037 59. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000106 -0.000003041 -0.000001306 2 9 -0.000000966 -0.000001319 -0.000000271 3 9 0.000001103 0.000003001 0.000000935 4 8 0.000000425 0.000000872 0.000000258 5 7 -0.000002051 0.000000789 0.000000733 6 7 -0.000002055 0.000001490 0.000001431 7 7 -0.000003135 0.000002198 0.000001753 8 7 0.000000650 -0.000000941 -0.000000582 9 7 0.000001273 0.000001219 0.000000143 10 6 -0.000002625 0.000002204 0.000001688 11 6 -0.000002518 0.000001395 0.000001315 12 6 -0.000001492 -0.000000380 0.000000261 13 6 -0.000000106 0.000000010 0.000000016 14 6 0.000000578 -0.000001130 -0.000000618 15 6 0.000001924 -0.000000884 -0.000000924 16 6 0.000000358 -0.000001513 -0.000000859 17 6 0.000000198 -0.000002707 -0.000001215 18 6 0.000000409 -0.000001608 -0.000000645 19 6 0.000001181 0.000000710 0.000000037 20 6 0.000000622 -0.000000964 -0.000000602 21 6 0.000000188 -0.000001507 -0.000000738 22 6 0.000000335 -0.000000937 -0.000000492 23 6 0.000000914 0.000000191 -0.000000233 24 6 0.000001392 0.000000708 -0.000000130 25 6 0.000001168 0.000000164 -0.000000262 26 6 -0.000000002 0.000000414 0.000000158 27 6 0.000000522 0.000001553 0.000000490 28 6 0.000000556 0.000001924 0.000000681 29 6 0.000000124 0.000001248 0.000000486 30 6 -0.000000430 0.000000138 0.000000185 31 6 -0.000000484 -0.000000269 0.000000064 32 1 -0.000002875 0.000002997 0.000002101 33 1 -0.000002598 0.000000824 0.000001177 34 1 0.000000506 0.000000578 0.000000082 35 1 0.000000140 -0.000001779 -0.000000782 36 1 0.000000014 -0.000003393 -0.000001434 37 1 -0.000000310 -0.000002356 -0.000000903 38 1 0.000000016 -0.000001363 -0.000000577 39 1 0.000001854 0.000001569 0.000000129 40 1 0.000001552 0.000000559 -0.000000221 41 1 0.000000899 0.000002105 0.000000614 42 1 0.000000162 0.000001593 0.000000616 43 1 -0.000000800 -0.000000431 0.000000046 44 1 -0.000001885 -0.000000902 0.000000146 45 1 -0.000001516 -0.000000593 0.000000207 46 1 0.000002320 -0.000000185 -0.000000758 47 1 0.000002348 -0.000001652 -0.000001374 48 1 0.000002012 -0.000000600 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000029 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -1.46D-11 DEPred=-7.10D-11 R= 2.05D-01 Trust test= 2.05D-01 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.29085642D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89924 0.10076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 -0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 -0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 0.00000 2.13679 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10957 -0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 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0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.899178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946500 6.664017 2 9 0 -2.012782 10.802635 2.890067 3 9 0 2.348984 9.531852 -0.058557 4 8 0 1.107082 8.410638 4.440556 5 7 0 1.134658 11.169478 5.058021 6 7 0 2.181907 10.899863 5.862984 7 7 0 2.704179 12.552633 4.414236 8 7 0 -0.482828 7.355918 6.490466 9 7 0 3.712403 4.226354 12.040529 10 6 0 3.095872 11.753433 5.441925 11 6 0 1.464736 12.150889 4.199221 12 6 0 -0.086662 10.392500 5.137517 13 6 0 -0.045096 9.172602 4.181971 14 6 0 -1.330097 8.307377 4.365557 15 6 0 -1.303034 7.078777 3.446441 16 6 0 -1.462952 7.860287 5.798196 17 6 0 -2.194782 7.255437 8.035229 18 6 0 -0.875932 7.013136 7.769419 19 6 0 2.938017 4.699514 11.321376 20 6 0 0.107561 6.424894 8.696866 21 6 0 -0.142898 6.373001 10.074335 22 6 0 0.779659 5.805101 10.938674 23 6 0 1.975811 5.286786 10.428241 24 6 0 2.242430 5.340837 9.055912 25 6 0 1.310264 5.907823 8.199582 26 6 0 0.060305 9.664762 2.743496 27 6 0 1.174489 9.354236 1.964876 28 6 0 1.264603 9.844103 0.671035 29 6 0 0.284936 10.642506 0.103249 30 6 0 -0.831515 10.958379 0.871058 31 6 0 -0.921438 10.467668 2.162815 32 1 0 4.075746 11.805725 5.894768 33 1 0 0.778474 12.534912 3.456760 34 1 0 0.975851 7.977030 5.303244 35 1 0 -2.195566 8.927418 4.118248 36 1 0 -2.751337 7.050681 8.937690 37 1 0 -1.056956 6.793861 10.479182 38 1 0 0.584542 5.768047 12.004342 39 1 0 3.171482 4.937974 8.668716 40 1 0 1.505923 5.947239 7.134311 41 1 0 1.965219 8.737796 2.372433 42 1 0 0.398072 11.004591 -0.911450 43 1 0 -1.631134 11.579057 0.484338 44 1 0 -0.934599 11.038096 4.903026 45 1 0 -0.171757 10.052250 6.171082 46 1 0 -0.414834 6.478781 3.655064 47 1 0 -2.190659 6.464210 3.610628 48 1 0 -1.282583 7.385422 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827356 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455148 3.839398 5.507792 2.827229 0.000000 6 N 5.986263 5.142286 6.079805 3.061829 1.348105 7 N 7.641747 5.256928 5.408989 4.439317 2.188829 8 N 2.555538 5.213779 7.459461 2.800425 4.383082 9 N 9.343929 12.639469 13.281382 9.058450 10.178760 10 C 7.259317 5.789157 5.979010 4.016504 2.082005 11 C 6.584683 3.952822 5.076408 3.765055 1.345234 12 C 4.072733 2.988174 5.802782 2.416310 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479274 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723122 3.831503 5.624929 2.927588 5.027263 16 C 1.734242 4.173361 7.185161 2.958234 4.271555 17 C 1.717015 6.252075 9.557053 5.015822 5.938743 18 C 2.539577 6.281784 8.832963 4.119064 5.354375 19 C 8.188857 11.525861 12.377453 8.029350 9.183799 20 C 3.984578 7.574918 9.556913 4.801915 6.066893 21 C 4.696790 8.644758 10.902446 6.119958 7.057036 22 C 6.071795 9.876900 11.717105 7.008678 7.967726 23 C 6.755482 10.156650 11.319576 6.809223 8.009549 24 C 6.293523 9.271230 10.032423 5.658110 7.154254 25 C 4.977550 7.949388 9.077962 4.520580 6.130682 26 C 5.240614 2.369373 3.620390 2.355542 2.962335 27 C 6.417437 3.621123 2.346331 2.650266 3.586675 28 C 7.575646 4.072362 1.343759 4.035953 4.584664 29 C 7.801412 3.615453 2.349474 4.946654 5.054651 30 C 6.868301 2.344365 3.607595 4.794837 4.630449 31 C 5.548477 1.353561 4.062746 3.678909 3.619708 32 H 8.064183 6.863278 6.602597 4.738599 3.123292 33 H 6.733467 3.333622 4.882860 4.252702 2.134318 34 H 4.167512 4.768584 5.749077 0.974407 3.205788 35 H 2.834129 2.249062 6.201934 3.358337 4.123155 36 H 2.452944 7.155164 10.634941 6.079564 6.864204 37 H 4.417865 8.635887 11.407935 6.615288 7.303300 38 H 6.771311 10.731411 12.759037 8.029147 8.816432 39 H 7.120635 9.729524 9.896743 5.847947 7.484479 40 H 4.918394 7.346412 8.080691 3.672019 5.632105 41 H 6.582735 4.511761 2.586023 2.262866 3.716892 42 H 8.833870 4.506055 2.588907 5.989595 6.017003 43 H 7.290960 2.556563 4.508561 5.760934 5.360591 44 H 4.095604 2.295632 6.137426 3.359446 2.079209 45 H 3.531133 3.836341 6.740427 2.706481 2.047883 46 H 4.207348 4.672726 5.545351 2.581723 5.135353 47 H 3.480959 4.401452 6.594066 3.918220 5.940726 48 H 4.619051 3.528796 4.881745 3.306432 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478180 6.440000 0.000000 9 N 9.221724 11.335951 7.628718 0.000000 10 C 1.319548 1.359518 5.765820 10.028888 0.000000 11 C 2.201706 1.320549 5.659908 11.372615 2.088753 12 C 2.435184 3.602513 3.347873 10.005290 3.474669 13 C 3.281581 4.363149 2.970033 10.017040 4.256037 14 C 4.614915 5.856616 2.477575 10.049216 5.711661 15 C 5.708344 6.852553 3.164748 10.351293 6.721960 16 C 4.746390 6.426386 1.301641 8.885746 6.005530 17 C 6.095564 8.072899 2.308068 7.753232 7.412707 18 C 5.300143 7.400032 1.381214 6.860128 6.607789 19 C 8.295184 10.461107 6.488171 1.157900 9.184261 20 C 5.688509 7.914071 2.466488 5.385958 6.922280 21 C 6.605503 8.850448 3.731729 4.830876 7.803711 22 C 7.327041 9.581298 4.877034 3.508207 8.423880 23 C 7.238141 9.459985 5.082547 2.596101 8.242294 24 C 6.411023 8.588852 4.250776 3.508679 7.410172 25 C 5.580315 7.773374 2.869361 4.832234 6.705537 26 C 3.969619 4.256905 4.434584 11.373166 4.567136 27 C 4.312668 4.309183 5.217369 11.586845 4.640876 28 C 5.377026 4.839428 6.565848 12.915735 5.455316 29 C 6.069537 5.299616 7.224103 13.979027 6.134899 30 C 5.831249 5.253274 6.684090 13.810302 6.078594 31 C 4.848587 4.749850 5.348265 12.569635 5.342709 32 H 2.099577 2.151986 6.398143 9.764695 1.080719 33 H 3.230004 2.150677 6.133208 12.301267 3.149908 34 H 3.211048 4.971277 1.980662 8.182133 4.333006 35 H 5.108514 6.102237 3.321220 10.943794 6.143110 36 H 6.971866 8.971944 3.350852 7.706125 8.278050 37 H 6.975584 9.170233 4.068831 5.637081 8.198616 38 H 8.161090 10.398711 5.836390 3.487354 9.230220 39 H 6.662996 8.735102 4.893385 3.488284 7.541113 40 H 5.157685 7.243332 2.520723 5.648095 6.253319 41 H 4.111622 4.389533 4.986052 10.811006 4.449069 42 H 7.006140 6.006454 8.299227 14.989431 6.942929 43 H 6.628002 5.931853 7.431492 14.702421 6.852201 44 H 3.263930 3.971579 4.035158 10.905888 4.128779 45 H 2.520536 4.196359 2.732944 9.136639 3.755408 46 H 5.582467 6.869953 2.968753 9.613716 6.583303 47 H 6.623251 7.853287 3.464866 10.531732 7.699151 48 H 6.029779 6.830700 4.169718 11.309410 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826967 3.914085 2.550984 1.534589 0.000000 16 C 5.434826 2.956818 2.518862 1.506650 2.483361 17 C 7.216127 4.762570 4.810849 3.914174 4.677970 18 C 6.679936 4.355451 4.268883 3.669823 4.344521 19 C 10.412428 8.933023 8.937482 8.922830 9.255378 20 C 7.406601 5.333721 5.287483 4.936683 5.475792 21 C 8.395561 6.366452 6.524361 6.143403 6.765576 22 C 9.282165 7.446352 7.594295 7.342910 7.879937 23 C 9.283200 7.636352 7.628861 7.537184 7.918812 24 C 8.400539 6.804248 6.608366 6.600207 6.859804 25 C 7.416375 5.607136 5.351353 5.237281 5.549127 26 C 3.205056 2.506499 1.523988 2.531164 3.006683 27 C 3.591352 3.568494 2.536906 3.623828 3.675714 28 C 4.220119 4.698523 3.806954 4.769013 4.684300 29 C 4.521519 5.054151 4.348047 5.121370 5.137971 30 C 4.215628 4.367803 3.843124 4.414513 4.680411 31 C 3.560057 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536853 4.810825 5.839709 34 H 4.344994 2.644029 1.931056 2.511131 3.073743 35 H 4.878025 2.762762 2.165340 1.093001 2.159957 36 H 8.138826 5.719228 5.868829 4.950113 5.679101 37 H 8.631025 6.513452 6.807138 6.304106 7.042810 38 H 10.121034 8.305984 8.554351 8.274363 8.861074 39 H 8.655375 7.268887 6.957681 7.080556 7.202533 40 H 6.863069 5.126778 4.639497 4.612944 4.771897 41 H 3.903439 3.820202 2.739498 3.875165 3.819334 42 H 5.345159 6.099150 5.430978 6.173195 6.107126 43 H 4.869471 5.044342 4.688180 5.085113 5.397613 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188675 46 H 6.000141 4.197923 2.769658 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155658 3.758779 2.487209 3.722257 1.400410 26 C 3.861040 6.236402 5.759128 10.320608 6.778022 27 C 4.886954 7.253009 6.586175 10.598140 7.418832 28 C 6.137007 8.538144 7.936203 11.945580 8.800209 29 C 6.574821 8.974272 8.560964 12.969363 9.574443 30 C 5.854364 8.178976 7.946969 12.751154 9.092724 31 C 4.506403 6.813596 6.585581 11.491138 7.752205 32 H 6.800954 8.037800 7.141592 9.013365 7.249247 33 H 5.688447 7.594439 7.199035 11.309699 8.077199 34 H 2.491258 4.247041 3.231132 7.128122 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735069 2.724640 4.588616 2.160761 38 H 6.861921 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776132 4.027189 2.685653 4.597742 2.150615 41 H 4.925264 7.181243 6.338300 9.865984 6.985617 42 H 7.639987 10.041022 9.639102 13.994548 10.647899 43 H 6.488036 8.719366 8.630780 13.625221 9.850587 44 H 3.343494 5.070234 4.941655 9.816822 6.063080 45 H 2.571173 3.922989 3.505248 8.052827 4.428918 46 H 2.756832 4.791373 4.174453 8.554516 5.069079 47 H 2.695189 4.494792 4.396063 9.427254 5.581503 48 H 3.437663 5.711770 5.399371 10.229829 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038543 9.087100 9.049372 7.956418 6.741354 27 C 8.739943 9.658225 9.424162 8.217704 7.125150 28 C 10.121841 11.044144 10.792498 9.567743 8.495611 29 C 10.855150 11.876518 11.753649 10.587240 9.434995 30 C 10.305349 11.424056 11.462452 10.392197 9.154376 31 C 8.942292 10.082111 10.176093 9.154739 7.887664 32 H 8.048617 8.503686 8.213323 7.426214 6.909798 33 H 9.089025 10.063270 10.127709 9.233005 8.166730 34 H 5.156338 6.042668 5.873919 4.757757 3.575224 35 H 6.798049 8.069637 8.394677 7.545853 6.169772 36 H 2.924921 4.245390 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763882 7.502337 6.511020 42 H 11.934478 12.946264 12.797310 11.611549 10.479506 43 H 11.012988 12.183744 12.307881 11.286796 10.016971 44 H 7.009446 8.170187 8.489762 7.732964 6.498184 45 H 5.364056 6.455494 6.741298 6.028927 4.846388 46 H 6.425899 7.411587 7.280931 6.125776 4.894343 47 H 6.780941 7.934575 8.076240 7.110933 5.798666 48 H 7.825974 8.926856 8.916381 7.805783 6.523908 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465450 6.248029 7.018904 7.073674 33 H 3.043399 3.535427 3.903464 3.882115 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065672 36 H 7.287441 8.326982 9.605653 10.008373 9.166591 37 H 8.326534 9.166694 10.530591 11.147768 10.474259 38 H 10.060938 10.677063 12.063191 12.864142 12.365064 39 H 8.193301 8.272414 9.574403 10.688361 10.633567 40 H 5.932035 6.200043 7.551008 8.542376 8.354848 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347713 3.694716 4.801076 5.517398 5.290663 47 H 4.007778 4.731275 5.657182 5.990695 5.435998 48 H 2.667943 3.178248 3.939113 4.281686 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961668 4.921661 0.000000 35 H 2.796335 7.125309 4.721917 3.516439 0.000000 36 H 7.805336 8.858831 8.519211 5.287651 5.201735 37 H 9.092700 8.513534 9.254344 5.685290 6.805143 38 H 11.009545 9.271945 10.903634 7.066643 8.938742 39 H 9.468700 7.461802 9.518637 5.038161 8.088735 40 H 7.144378 6.516312 7.579644 2.784571 5.628421 41 H 3.371822 5.125754 4.123374 3.185477 4.516189 42 H 3.388289 7.777641 4.644120 6.937029 6.028223 43 H 2.134511 7.867185 3.944003 6.556891 4.533770 44 H 2.798985 5.164916 2.695694 3.630443 2.580867 45 H 4.098878 4.603509 3.799223 2.525209 3.094379 46 H 4.288902 7.318327 6.175761 2.625881 3.062902 47 H 4.442382 8.544993 6.759648 3.896198 2.514974 48 H 3.112251 7.776649 5.646734 3.726848 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709309 2.464330 0.000000 39 H 6.294098 4.960020 4.302056 0.000000 40 H 4.753317 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867457 10.173463 7.452308 5.538379 42 H 11.070581 12.230857 13.938216 11.673698 9.567571 43 H 9.655061 11.096156 13.091507 11.582450 9.261784 44 H 5.956386 7.008710 8.972731 8.261466 6.070552 45 H 4.828849 5.473610 7.276903 6.600852 4.538010 46 H 5.804520 6.861499 8.438859 6.353932 4.009614 47 H 5.388497 6.969289 8.867966 7.527696 5.133061 48 H 6.710687 8.105677 9.918603 8.071381 5.681041 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523201 6.480496 6.127455 4.755514 4.377112 47 H 4.896288 6.911278 6.020665 4.916138 4.848290 48 H 3.518209 5.184325 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992560606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2833 2386. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000149 -0.000003024 -0.000001284 2 9 -0.000001009 -0.000001356 -0.000000294 3 9 0.000001085 0.000003004 0.000000948 4 8 0.000000464 0.000000914 0.000000192 5 7 -0.000002279 0.000000939 0.000000935 6 7 -0.000001887 0.000001209 0.000001179 7 7 -0.000003095 0.000002128 0.000001782 8 7 0.000000667 -0.000000930 -0.000000612 9 7 0.000001252 0.000001206 0.000000126 10 6 -0.000002745 0.000002511 0.000001814 11 6 -0.000002363 0.000001186 0.000001116 12 6 -0.000001516 -0.000000292 0.000000362 13 6 -0.000000047 -0.000000006 0.000000019 14 6 0.000000572 -0.000001116 -0.000000588 15 6 0.000001885 -0.000000874 -0.000000929 16 6 0.000000259 -0.000001525 -0.000000872 17 6 0.000000180 -0.000002746 -0.000001240 18 6 0.000000386 -0.000001609 -0.000000549 19 6 0.000001278 0.000000684 0.000000117 20 6 0.000000627 -0.000000957 -0.000000617 21 6 0.000000172 -0.000001543 -0.000000744 22 6 0.000000180 -0.000000936 -0.000000475 23 6 0.000000901 0.000000188 -0.000000265 24 6 0.000001428 0.000000771 -0.000000225 25 6 0.000001185 0.000000215 -0.000000260 26 6 0.000000067 0.000000450 0.000000189 27 6 0.000000517 0.000001545 0.000000502 28 6 0.000000584 0.000001915 0.000000650 29 6 0.000000122 0.000001240 0.000000477 30 6 -0.000000435 0.000000141 0.000000177 31 6 -0.000000469 -0.000000213 0.000000065 32 1 -0.000002899 0.000002996 0.000002100 33 1 -0.000002631 0.000000815 0.000001140 34 1 0.000000525 0.000000563 0.000000118 35 1 0.000000136 -0.000001782 -0.000000782 36 1 0.000000013 -0.000003407 -0.000001448 37 1 -0.000000320 -0.000002409 -0.000000897 38 1 -0.000000000 -0.000001417 -0.000000562 39 1 0.000001897 0.000001604 0.000000138 40 1 0.000001588 0.000000597 -0.000000211 41 1 0.000000896 0.000002103 0.000000622 42 1 0.000000162 0.000001588 0.000000616 43 1 -0.000000808 -0.000000431 0.000000047 44 1 -0.000001880 -0.000000923 0.000000177 45 1 -0.000001503 -0.000000577 0.000000216 46 1 0.000002331 -0.000000185 -0.000000756 47 1 0.000002365 -0.000001646 -0.000001378 48 1 0.000002013 -0.000000607 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000078 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.82D-12 DEPred=-1.90D-12 R=-9.58D-01 Trust test=-9.58D-01 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.35817353D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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 0.000048 0.000004 NO Predicted change in Energy=-4.732751D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963129 7.946503 6.664029 2 9 0 -2.012778 10.802644 2.890063 3 9 0 2.348978 9.531818 -0.058557 4 8 0 1.107078 8.410640 4.440563 5 7 0 1.134672 11.169486 5.058006 6 7 0 2.181920 10.899880 5.862973 7 7 0 2.704198 12.552621 4.414194 8 7 0 -0.482831 7.355935 6.490479 9 7 0 3.712403 4.226340 12.040524 10 6 0 3.095888 11.753441 5.441900 11 6 0 1.464754 12.150878 4.199186 12 6 0 -0.086650 10.392513 5.137517 13 6 0 -0.045096 9.172609 4.181978 14 6 0 -1.330103 8.307394 4.365571 15 6 0 -1.303056 7.078794 3.446454 16 6 0 -1.462955 7.860304 5.798210 17 6 0 -2.194788 7.255432 8.035237 18 6 0 -0.875936 7.013140 7.769429 19 6 0 2.938018 4.699504 11.321374 20 6 0 0.107559 6.424895 8.696872 21 6 0 -0.142937 6.372918 10.074332 22 6 0 0.779620 5.805014 10.938667 23 6 0 1.975812 5.286781 10.428242 24 6 0 2.242468 5.340917 9.055923 25 6 0 1.310300 5.907904 8.199596 26 6 0 0.060304 9.664760 2.743499 27 6 0 1.174486 9.354223 1.964879 28 6 0 1.264601 9.844080 0.671035 29 6 0 0.284937 10.642485 0.103244 30 6 0 -0.831512 10.958369 0.871052 31 6 0 -0.921436 10.467668 2.162813 32 1 0 4.075762 11.805738 5.894742 33 1 0 0.778494 12.534889 3.456718 34 1 0 0.975847 7.977038 5.303254 35 1 0 -2.195569 8.927443 4.118268 36 1 0 -2.751346 7.050669 8.937695 37 1 0 -1.057027 6.793710 10.479176 38 1 0 0.584473 5.767893 12.004328 39 1 0 3.171549 4.938116 8.668732 40 1 0 1.505989 5.947384 7.134333 41 1 0 1.965212 8.737782 2.372440 42 1 0 0.398073 11.004562 -0.911457 43 1 0 -1.631128 11.579048 0.484329 44 1 0 -0.934588 11.038110 4.903031 45 1 0 -0.171737 10.052268 6.171084 46 1 0 -0.414856 6.478796 3.655067 47 1 0 -2.190681 6.464231 3.610652 48 1 0 -1.282617 7.385439 2.398283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827373 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661096 4.226018 4.800149 0.000000 5 N 5.455172 3.839400 5.507787 2.827229 0.000000 6 N 5.986290 5.142290 6.079805 3.061838 1.348105 7 N 7.641773 5.256925 5.408968 4.439313 2.188829 8 N 2.555538 5.213783 7.459456 2.800423 4.383088 9 N 9.343931 12.639478 13.281370 9.058449 10.178778 10 C 7.259344 5.789158 5.979006 4.016511 2.082005 11 C 6.584707 3.952818 5.076387 3.765046 1.345234 12 C 4.072755 2.988180 5.802781 2.416310 1.449702 13 C 4.022292 2.863185 4.882905 1.405335 2.479273 14 C 2.842522 2.978160 5.882836 2.440519 3.840071 15 C 3.723110 3.831492 5.624926 2.927595 5.027263 16 C 1.734242 4.173366 7.185160 2.958234 4.271563 17 C 1.717014 6.252092 9.557052 5.015826 5.938773 18 C 2.539577 6.281796 8.832960 4.119066 5.354397 19 C 8.188858 11.525870 12.377441 8.029349 9.183817 20 C 3.984579 7.574928 9.556907 4.801915 6.066914 21 C 4.696788 8.644796 10.902465 6.119985 7.057116 22 C 6.071794 9.876934 11.717120 7.008700 7.967797 23 C 6.755484 10.156659 11.319565 6.809222 8.009567 24 C 6.293527 9.271214 10.032385 5.658080 7.154214 25 C 4.977554 7.949368 9.077923 4.520544 6.130634 26 C 5.240622 2.369373 3.620390 2.355541 2.962331 27 C 6.417441 3.621123 2.346331 2.650264 3.586670 28 C 7.575651 4.072363 1.343758 4.035951 4.584659 29 C 7.801420 3.615453 2.349474 4.946653 5.054646 30 C 6.868312 2.344364 3.607595 4.794836 4.630446 31 C 5.548489 1.353561 4.062746 3.678909 3.619706 32 H 8.064210 6.863279 6.602595 4.738608 3.123292 33 H 6.733490 3.333612 4.882828 4.252687 2.134318 34 H 4.167514 4.768586 5.749074 0.974407 3.205791 35 H 2.834130 2.249061 6.201939 3.358338 4.123150 36 H 2.452942 7.155183 10.634940 6.079568 6.864238 37 H 4.417861 8.635950 11.407976 6.615335 7.303426 38 H 6.771308 10.731460 12.759067 8.029183 8.816536 39 H 7.120640 9.729488 9.896681 5.847896 7.484396 40 H 4.918403 7.346366 8.080623 3.671943 5.631994 41 H 6.582736 4.511761 2.586023 2.262863 3.716887 42 H 8.833878 4.506055 2.588908 5.989594 6.016999 43 H 7.290974 2.556563 4.508561 5.760934 5.360589 44 H 4.095623 2.295643 6.137433 3.359446 2.079210 45 H 3.531163 3.836351 6.740423 2.706477 2.047883 46 H 4.207341 4.672713 5.545334 2.581726 5.135353 47 H 3.480937 4.401445 6.594065 3.918224 5.940726 48 H 4.619038 3.528777 4.881751 3.306446 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478193 6.440005 0.000000 9 N 9.221749 11.335976 7.628719 0.000000 10 C 1.319548 1.359518 5.765831 10.028917 0.000000 11 C 2.201706 1.320548 5.659910 11.372634 2.088753 12 C 2.435184 3.602513 3.347876 10.005299 3.474669 13 C 3.281587 4.363144 2.970033 10.017042 4.256040 14 C 4.614922 5.856612 2.477575 10.049217 5.711665 15 C 5.708356 6.852547 3.164754 10.351297 6.721967 16 C 4.746402 6.426392 1.301641 8.885748 6.005541 17 C 6.095598 8.072932 2.308067 7.753234 7.412742 18 C 5.300170 7.400055 1.381214 6.860128 6.607816 19 C 8.295209 10.461131 6.488172 1.157901 9.184289 20 C 5.688536 7.914095 2.466488 5.385959 6.922308 21 C 6.605596 8.850542 3.731736 4.830875 7.803810 22 C 7.327126 9.581386 4.877040 3.508207 8.423974 23 C 7.238166 9.460009 5.082548 2.596101 8.242322 24 C 6.410981 8.588803 4.250771 3.508679 7.410126 25 C 5.580265 7.773319 2.869354 4.832234 6.705484 26 C 3.969621 4.256893 4.434583 11.373166 4.567135 27 C 4.312670 4.309167 5.217366 11.586838 4.640874 28 C 5.377027 4.839408 6.565845 12.915728 5.455312 29 C 6.069537 5.299597 7.224102 13.979023 6.134893 30 C 5.831249 5.253260 6.684091 13.810303 6.078590 31 C 4.848589 4.749839 5.348266 12.569638 5.342707 32 H 2.099577 2.151986 6.398157 9.764729 1.080719 33 H 3.230004 2.150677 6.133206 12.301282 3.149908 34 H 3.211060 4.971277 1.980660 8.182132 4.333015 35 H 5.108514 6.102229 3.321219 10.943795 6.143108 36 H 6.971905 8.971984 3.350852 7.706130 8.278091 37 H 6.975725 9.170381 4.068845 5.637079 8.198767 38 H 8.161211 10.398842 5.836398 3.487355 9.230355 39 H 6.662904 8.734999 4.893376 3.488284 7.541010 40 H 5.157564 7.243206 2.520708 5.648094 6.253192 41 H 4.111625 4.389517 4.986047 10.810996 4.449069 42 H 7.006139 6.006435 8.299225 14.989426 6.942922 43 H 6.628002 5.931841 7.431494 14.702424 6.852196 44 H 3.263928 3.971583 4.035157 10.905895 4.128779 45 H 2.520532 4.196360 2.732948 9.136647 3.755406 46 H 5.582480 6.869944 2.968763 9.613725 6.583310 47 H 6.623261 7.853281 3.464866 10.531728 7.699157 48 H 6.029793 6.830693 4.169724 11.309419 6.893066 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755131 2.547508 1.559982 0.000000 15 C 5.826956 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956825 2.518864 1.506650 2.483361 17 C 7.216157 4.762594 4.810858 3.914174 4.677960 18 C 6.679956 4.355467 4.268888 3.669824 4.344520 19 C 10.412446 8.933032 8.937484 8.922831 9.255382 20 C 7.406620 5.333734 5.287486 4.936683 5.475792 21 C 8.395644 6.366511 6.524392 6.143412 6.765567 22 C 9.282241 7.446403 7.594321 7.342917 7.879931 23 C 9.283218 7.636362 7.628863 7.537185 7.918816 24 C 8.400494 6.804214 6.608340 6.600201 6.859818 25 C 7.416323 5.607095 5.351323 5.237273 5.549141 26 C 3.205040 2.506500 1.523989 2.531164 3.006679 27 C 3.591332 3.568493 2.536905 3.623829 3.675711 28 C 4.220098 4.698524 3.806954 4.769013 4.684296 29 C 4.521500 5.054153 4.348048 5.121370 5.137963 30 C 4.215613 4.367806 3.843126 4.414513 4.680401 31 C 3.560044 3.090531 2.553854 3.112223 3.643876 32 H 3.132314 4.460523 5.181544 6.618167 7.567681 33 H 1.081516 2.857155 3.536839 4.810811 5.839686 34 H 4.344990 2.644029 1.931055 2.511133 3.073751 35 H 4.878016 2.762759 2.165340 1.093001 2.159957 36 H 8.138863 5.719255 5.868838 4.950112 5.679089 37 H 8.631158 6.513550 6.807192 6.304123 7.042796 38 H 10.121147 8.306058 8.554391 8.274374 8.861062 39 H 8.655283 7.268824 6.957637 7.080544 7.202554 40 H 6.862953 5.126690 4.639434 4.612929 4.771926 41 H 3.903420 3.820200 2.739496 3.875165 3.819336 42 H 5.345140 6.099152 5.430979 6.173195 6.107118 43 H 4.869460 5.044346 4.688181 5.085112 5.397601 44 H 2.736877 1.091227 2.188883 2.811068 4.234804 45 H 3.312197 1.091452 2.178619 2.765189 4.188680 46 H 6.000126 4.197923 2.769655 2.164778 1.091979 47 H 6.785759 4.710591 3.502179 2.169735 1.092029 48 H 5.787980 4.239839 2.811939 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715929 3.024373 2.501949 3.721251 1.401016 22 C 5.973078 4.402354 3.774189 2.455056 2.421067 23 C 6.315484 5.195764 4.264044 1.438200 2.789859 24 C 5.539871 4.939272 3.765082 2.455090 2.421108 25 C 4.155654 3.758788 2.487211 3.722257 1.400410 26 C 3.861041 6.236409 5.759132 10.320607 6.778024 27 C 4.886953 7.253011 6.586175 10.598134 7.418829 28 C 6.137007 8.538146 7.936203 11.945573 8.800206 29 C 6.574822 8.974278 8.560967 12.969360 9.574443 30 C 5.854367 8.178986 7.946975 12.751156 9.092727 31 C 4.506406 6.813607 6.585588 11.491141 7.752210 32 H 6.800967 8.037835 7.141621 9.013399 7.249278 33 H 5.688447 7.594466 7.199050 11.309714 8.077214 34 H 2.491257 4.247043 3.231133 7.128121 3.831411 35 H 2.120781 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209845 6.601421 2.936482 37 H 4.818074 2.735054 2.724641 4.588614 2.160762 38 H 6.861927 5.068604 4.649495 2.673398 3.405637 39 H 6.185282 5.879528 4.636443 2.673571 3.405780 40 H 3.776125 4.027203 2.685656 4.597741 2.150616 41 H 4.925261 7.181242 6.338296 9.865975 6.985611 42 H 7.639988 10.041028 9.639104 13.994543 10.647898 43 H 6.488040 8.719379 8.630788 13.625225 9.850592 44 H 3.343496 5.070254 4.941666 9.816829 6.063089 45 H 2.571183 3.923021 3.505268 8.052835 4.428933 46 H 2.756835 4.791368 4.174457 8.554525 5.069084 47 H 2.695184 4.494771 4.396053 9.427250 5.581495 48 H 3.437663 5.711761 5.399371 10.229837 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038572 9.087125 9.049373 7.956391 6.741324 27 C 8.739966 9.658244 9.424156 8.217671 7.125114 28 C 10.121864 11.044163 10.792492 9.567709 8.495576 29 C 10.855177 11.876541 11.753646 10.587210 9.434963 30 C 10.305380 11.424084 11.462454 10.392172 9.154349 31 C 8.942325 10.082140 10.176097 9.154716 7.887638 32 H 8.048722 8.503788 8.213356 7.426166 6.909745 33 H 9.089101 10.063339 10.127724 9.232960 8.166679 34 H 5.156362 6.042688 5.873918 4.757730 3.575188 35 H 6.798058 8.069644 8.394677 7.545845 6.169762 36 H 2.924908 4.245382 5.261089 5.279717 4.283418 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156697 3.409450 3.875876 39 H 3.875589 3.409611 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145393 1.083807 41 H 8.328026 9.131649 8.763873 7.502300 6.510980 42 H 11.934504 12.946286 12.797307 11.611518 10.479473 43 H 11.013022 12.183774 12.307885 11.286773 10.016946 44 H 7.009500 8.170233 8.489769 7.732930 6.498144 45 H 5.364121 6.455548 6.741308 6.028890 4.846344 46 H 6.425894 7.411585 7.280940 6.125797 4.894366 47 H 6.780911 7.934549 8.076235 7.110951 5.798687 48 H 7.825970 8.926855 8.916388 7.805797 6.523922 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535162 5.465451 6.248027 7.018900 7.073671 33 H 3.043373 3.535397 3.903432 3.882084 3.429752 34 H 3.199839 3.616745 5.002667 5.884051 5.639086 35 H 2.742734 4.022001 4.969549 5.021423 4.065676 36 H 7.287448 8.326984 9.605657 10.008380 9.166602 37 H 8.326587 9.166740 10.530638 11.147819 10.474315 38 H 10.060978 10.677097 12.063225 12.864181 12.365107 39 H 8.193253 8.272358 9.574346 10.688308 10.633521 40 H 5.931974 6.199976 7.550943 8.542315 8.354793 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745811 3.989537 4.916496 4.968070 4.034084 45 H 3.457216 4.471213 5.688317 6.113557 5.417256 46 H 3.347701 3.694702 4.801059 5.517378 5.290644 47 H 4.007777 4.731276 5.657182 5.990693 5.435994 48 H 2.667943 3.178254 3.939114 4.281679 3.911746 31 32 33 34 35 31 C 0.000000 32 H 6.378849 0.000000 33 H 2.972769 4.165044 0.000000 34 H 4.434556 4.961681 4.921651 0.000000 35 H 2.796339 7.125309 4.721903 3.516438 0.000000 36 H 7.805349 8.858873 8.519246 5.287654 5.201734 37 H 9.092757 8.513693 9.254468 5.685332 6.805163 38 H 11.009589 9.272093 10.903739 7.066674 8.938754 39 H 9.468656 7.461692 9.518549 5.038115 8.088721 40 H 7.144324 6.516182 7.579534 2.784493 5.628404 41 H 3.371822 5.125757 4.123346 3.185474 4.516191 42 H 3.388288 7.777636 4.644090 6.937028 6.028228 43 H 2.134511 7.867181 3.943983 6.556891 4.533774 44 H 2.798995 5.164915 2.695704 3.630441 2.580860 45 H 4.098883 4.603506 3.799228 2.525205 3.094378 46 H 4.288886 7.318340 6.175734 2.625891 3.062902 47 H 4.442378 8.545002 6.759629 3.896201 2.514978 48 H 3.112239 7.776663 5.646707 3.726862 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304975 0.000000 38 H 4.709293 2.464328 0.000000 39 H 6.294117 4.960019 4.302057 0.000000 40 H 4.753341 4.298056 4.959663 2.479333 0.000000 41 H 8.258016 8.867497 10.173492 7.452248 5.538306 42 H 11.070587 12.230908 13.938255 11.673644 9.567511 43 H 9.655075 11.096215 13.091553 11.582406 9.261733 44 H 5.956408 7.008802 8.972800 8.261404 6.070471 45 H 4.828883 5.473718 7.276981 6.600785 4.537917 46 H 5.804513 6.861487 8.438850 6.353962 4.009655 47 H 5.388472 6.969242 8.867928 7.527730 5.133111 48 H 6.710674 8.105668 9.918598 8.071402 5.681065 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965349 4.505852 0.000000 45 H 4.552376 7.168957 6.066305 1.778140 0.000000 46 H 3.523191 6.480475 6.127435 4.755511 4.377117 47 H 4.896289 6.911275 6.020660 4.916135 4.848294 48 H 3.518223 5.184317 4.622881 4.442623 4.751848 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722536 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8987408189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000052 -0.000011 0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000003048 -0.000001412 2 9 -0.000000820 -0.000001327 -0.000000149 3 9 0.000001261 0.000002975 0.000000816 4 8 0.000000453 0.000000585 0.000000439 5 7 -0.000001717 0.000000666 0.000000923 6 7 -0.000002417 0.000001900 0.000001359 7 7 -0.000002756 0.000002631 0.000002118 8 7 0.000000467 -0.000000879 -0.000000397 9 7 0.000001168 0.000001317 0.000000060 10 6 -0.000002578 0.000001698 0.000001369 11 6 -0.000002904 0.000001014 0.000001501 12 6 -0.000001401 -0.000000724 0.000000098 13 6 -0.000000357 0.000000509 -0.000000071 14 6 0.000000725 -0.000001122 -0.000000666 15 6 0.000002102 -0.000000765 -0.000000764 16 6 0.000000640 -0.000001758 -0.000000642 17 6 0.000000036 -0.000002727 -0.000001132 18 6 0.000000580 -0.000001516 -0.000001234 19 6 0.000001237 0.000000656 0.000000045 20 6 0.000000683 -0.000001026 -0.000000391 21 6 0.000000175 -0.000001480 -0.000000861 22 6 0.000000830 -0.000001127 -0.000000593 23 6 0.000000712 0.000000296 -0.000000192 24 6 0.000001340 0.000000638 0.000000180 25 6 0.000001106 0.000000136 -0.000000286 26 6 -0.000000264 0.000000355 0.000000187 27 6 0.000000733 0.000001526 0.000000320 28 6 0.000000240 0.000001980 0.000000970 29 6 0.000000198 0.000001270 0.000000352 30 6 -0.000000299 0.000000100 0.000000142 31 6 -0.000000586 -0.000000306 0.000000244 32 1 -0.000002858 0.000003062 0.000002078 33 1 -0.000002683 0.000000948 0.000000996 34 1 0.000000468 0.000000609 -0.000000008 35 1 0.000000076 -0.000001699 -0.000000886 36 1 0.000000083 -0.000003388 -0.000001385 37 1 -0.000000338 -0.000002280 -0.000000945 38 1 0.000000055 -0.000001351 -0.000000610 39 1 0.000001791 0.000001590 0.000000174 40 1 0.000001463 0.000000589 -0.000000221 41 1 0.000000895 0.000002127 0.000000580 42 1 0.000000141 0.000001586 0.000000660 43 1 -0.000000790 -0.000000441 0.000000059 44 1 -0.000001974 -0.000000784 -0.000000052 45 1 -0.000001512 -0.000000557 0.000000201 46 1 0.000002284 -0.000000182 -0.000000776 47 1 0.000002256 -0.000001690 -0.000001366 48 1 0.000002024 -0.000000584 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001295 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 0.000000118 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= 3.55D-11 DEPred=-4.73D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.20280003D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46553 0.53447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 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-0.00000 -0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.367703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.946491 6.664019 2 9 0 -2.012778 10.802643 2.890068 3 9 0 2.348977 9.531835 -0.058561 4 8 0 1.107078 8.410635 4.440556 5 7 0 1.134669 11.169476 5.058016 6 7 0 2.181916 10.899862 5.862981 7 7 0 2.704195 12.552621 4.414222 8 7 0 -0.482830 7.355928 6.490472 9 7 0 3.712407 4.226361 12.040530 10 6 0 3.095885 11.753426 5.441917 11 6 0 1.464751 12.150880 4.199209 12 6 0 -0.086655 10.392504 5.137517 13 6 0 -0.045097 9.172604 4.181973 14 6 0 -1.330101 8.307386 4.365563 15 6 0 -1.303049 7.078787 3.446445 16 6 0 -1.462955 7.860294 5.798201 17 6 0 -2.194788 7.255426 8.035229 18 6 0 -0.875935 7.013136 7.769422 19 6 0 2.938021 4.699520 11.321378 20 6 0 0.107561 6.424896 8.696868 21 6 0 -0.142919 6.372959 10.074333 22 6 0 0.779639 5.805061 10.938671 23 6 0 1.975813 5.286791 10.428243 24 6 0 2.242453 5.340886 9.055920 25 6 0 1.310285 5.907870 8.199590 26 6 0 0.060303 9.664761 2.743497 27 6 0 1.174485 9.354228 1.964875 28 6 0 1.264599 9.844092 0.671033 29 6 0 0.284934 10.642498 0.103247 30 6 0 -0.831514 10.958378 0.871057 31 6 0 -0.921437 10.467670 2.162815 32 1 0 4.075758 11.805717 5.894760 33 1 0 0.778492 12.534901 3.456745 34 1 0 0.975847 7.977031 5.303246 35 1 0 -2.195569 8.927432 4.118258 36 1 0 -2.751344 7.050663 8.937687 37 1 0 -1.056995 6.793782 10.479176 38 1 0 0.584505 5.767972 12.004335 39 1 0 3.171522 4.938058 8.668727 40 1 0 1.505960 5.947319 7.134323 41 1 0 1.965212 8.737786 2.372432 42 1 0 0.398070 11.004580 -0.911453 43 1 0 -1.631131 11.579058 0.484337 44 1 0 -0.934590 11.038103 4.903027 45 1 0 -0.171748 10.052256 6.171082 46 1 0 -0.414851 6.478788 3.655062 47 1 0 -2.190676 6.464224 3.610636 48 1 0 -1.282604 7.385433 2.398274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827367 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661095 4.226017 4.800151 0.000000 5 N 5.455166 3.839399 5.507791 2.827229 0.000000 6 N 5.986280 5.142288 6.079808 3.061833 1.348105 7 N 7.641766 5.256929 5.408985 4.439316 2.188829 8 N 2.555538 5.213779 7.459459 2.800423 4.383079 9 N 9.343930 12.639469 13.281378 9.058449 10.178757 10 C 7.259335 5.789159 5.979012 4.016507 2.082005 11 C 6.584702 3.952822 5.076402 3.765051 1.345234 12 C 4.072751 2.988175 5.802781 2.416311 1.449703 13 C 4.022291 2.863183 4.882905 1.405336 2.479274 14 C 2.842521 2.978161 5.882836 2.440518 3.840071 15 C 3.723112 3.831498 5.624927 2.927591 5.027263 16 C 1.734242 4.173364 7.185160 2.958233 4.271559 17 C 1.717015 6.252085 9.557053 5.015825 5.938760 18 C 2.539577 6.281789 8.832962 4.119065 5.354383 19 C 8.188858 11.525863 12.377449 8.029349 9.183797 20 C 3.984578 7.574921 9.556911 4.801915 6.066897 21 C 4.696789 8.644774 10.902457 6.119972 7.057071 22 C 6.071795 9.876914 11.717114 7.008690 7.967754 23 C 6.755483 10.156651 11.319572 6.809222 8.009548 24 C 6.293525 9.271219 10.032405 5.658093 7.154221 25 C 4.977552 7.949376 9.077943 4.520560 6.130647 26 C 5.240619 2.369373 3.620390 2.355542 2.962335 27 C 6.417440 3.621123 2.346331 2.650266 3.586674 28 C 7.575649 4.072362 1.343759 4.035953 4.584663 29 C 7.801417 3.615453 2.349474 4.946654 5.054650 30 C 6.868308 2.344365 3.607595 4.794837 4.630450 31 C 5.548485 1.353561 4.062747 3.678909 3.619708 32 H 8.064200 6.863280 6.602601 4.738603 3.123292 33 H 6.733487 3.333621 4.882848 4.252696 2.134318 34 H 4.167514 4.768584 5.749076 0.974407 3.205787 35 H 2.834130 2.249062 6.201936 3.358337 4.123153 36 H 2.452943 7.155175 10.634941 6.079567 6.864224 37 H 4.417863 8.635916 11.407957 6.615313 7.303361 38 H 6.771310 10.731433 12.759054 8.029166 8.816478 39 H 7.120637 9.729503 9.896713 5.847919 7.484423 40 H 4.918398 7.346387 8.080657 3.671977 5.632037 41 H 6.582736 4.511761 2.586023 2.262865 3.716891 42 H 8.833875 4.506055 2.588908 5.989595 6.017003 43 H 7.290969 2.556563 4.508561 5.760934 5.360591 44 H 4.095624 2.295634 6.137427 3.359446 2.079210 45 H 3.531154 3.836343 6.740426 2.706481 2.047883 46 H 4.207339 4.672720 5.545343 2.581724 5.135353 47 H 3.480941 4.401449 6.594065 3.918222 5.940726 48 H 4.619041 3.528787 4.881747 3.306438 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439996 0.000000 9 N 9.221720 11.335946 7.628719 0.000000 10 C 1.319548 1.359518 5.765817 10.028883 0.000000 11 C 2.201706 1.320549 5.659904 11.372610 2.088753 12 C 2.435184 3.602513 3.347871 10.005288 3.474669 13 C 3.281584 4.363148 2.970032 10.017040 4.256039 14 C 4.614917 5.856615 2.477576 10.049218 5.711662 15 C 5.708349 6.852552 3.164754 10.351301 6.721963 16 C 4.746394 6.426388 1.301641 8.885747 6.005534 17 C 6.095581 8.072918 2.308068 7.753233 7.412725 18 C 5.300151 7.400040 1.381214 6.860128 6.607797 19 C 8.295181 10.461102 6.488172 1.157900 9.184257 20 C 5.688513 7.914074 2.466488 5.385959 6.922284 21 C 6.605542 8.850487 3.731732 4.830875 7.803752 22 C 7.327073 9.581331 4.877037 3.508207 8.423915 23 C 7.238139 9.459982 5.082548 2.596101 8.242292 24 C 6.410985 8.588811 4.250774 3.508679 7.410130 25 C 5.580275 7.773333 2.869358 4.832234 6.705494 26 C 3.969622 4.256903 4.434583 11.373165 4.567138 27 C 4.312671 4.309180 5.217367 11.586842 4.640878 28 C 5.377029 4.839424 6.565846 12.915732 5.455318 29 C 6.069540 5.299614 7.224102 13.979025 6.134900 30 C 5.831252 5.253273 6.684090 13.810301 6.078596 31 C 4.848589 4.749849 5.348264 12.569634 5.342710 32 H 2.099577 2.151986 6.398142 9.764689 1.080719 33 H 3.230004 2.150677 6.133204 12.301263 3.149908 34 H 3.211050 4.971274 1.980659 8.182132 4.333006 35 H 5.108513 6.102235 3.321219 10.943795 6.143109 36 H 6.971887 8.971967 3.350852 7.706127 8.278072 37 H 6.975650 9.170302 4.068837 5.637080 8.198686 38 H 8.161142 10.398767 5.836394 3.487354 9.230277 39 H 6.662930 8.735031 4.893381 3.488284 7.541039 40 H 5.157607 7.243254 2.520716 5.648094 6.253237 41 H 4.111625 4.389529 4.986049 10.811002 4.449071 42 H 7.006143 6.006452 8.299225 14.989428 6.942931 43 H 6.628005 5.931853 7.431492 14.702420 6.852203 44 H 3.263929 3.971580 4.035156 10.905887 4.128779 45 H 2.520535 4.196359 2.732941 9.136637 3.755407 46 H 5.582472 6.869950 2.968761 9.613728 6.583306 47 H 6.623254 7.853285 3.464870 10.531739 7.699154 48 H 6.029784 6.830698 4.169723 11.309420 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956822 2.518864 1.506650 2.483361 17 C 7.216145 4.762586 4.810855 3.914174 4.677963 18 C 6.679943 4.355458 4.268886 3.669824 4.344522 19 C 10.412424 8.933021 8.937482 8.922832 9.255385 20 C 7.406604 5.333724 5.287483 4.936684 5.475795 21 C 8.395597 6.366479 6.524376 6.143408 6.765574 22 C 9.282195 7.446374 7.594307 7.342914 7.879938 23 C 9.283198 7.636352 7.628861 7.537185 7.918819 24 C 8.400504 6.804224 6.608351 6.600205 6.859817 25 C 7.416339 5.607110 5.351336 5.237278 5.549139 26 C 3.205052 2.506499 1.523988 2.531164 3.006681 27 C 3.591346 3.568493 2.536906 3.623828 3.675712 28 C 4.220113 4.698523 3.806954 4.769013 4.684298 29 C 4.521514 5.054152 4.348047 5.121370 5.137967 30 C 4.215625 4.367804 3.843125 4.414513 4.680406 31 C 3.560055 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460524 5.181541 6.618163 7.567674 33 H 1.081516 2.857155 3.536848 4.810821 5.839701 34 H 4.344990 2.644028 1.931056 2.511132 3.073748 35 H 4.878023 2.762760 2.165340 1.093001 2.159957 36 H 8.138848 5.719246 5.868836 4.950112 5.679093 37 H 8.631088 6.513501 6.807166 6.304114 7.042803 38 H 10.121083 8.306019 8.554371 8.274369 8.861071 39 H 8.655314 7.268848 6.957656 7.080551 7.202551 40 H 6.862999 5.126727 4.639463 4.612938 4.771918 41 H 3.903432 3.820202 2.739498 3.875165 3.819335 42 H 5.345155 6.099150 5.430978 6.173194 6.107122 43 H 4.869470 5.044343 4.688180 5.085113 5.397607 44 H 2.736872 1.091228 2.188882 2.811070 4.234806 45 H 3.312194 1.091452 2.178620 2.765187 4.188677 46 H 6.000136 4.197923 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721252 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758783 2.487210 3.722257 1.400410 26 C 3.861041 6.236406 5.759130 10.320606 6.778022 27 C 4.886954 7.253011 6.586175 10.598137 7.418830 28 C 6.137007 8.538146 7.936203 11.945577 8.800208 29 C 6.574822 8.974276 8.560966 12.969361 9.574443 30 C 5.854366 8.178982 7.946971 12.751154 9.092725 31 C 4.506405 6.813603 6.585584 11.491138 7.752206 32 H 6.800958 8.037817 7.141600 9.013360 7.249250 33 H 5.688449 7.594456 7.199041 11.309695 8.077202 34 H 2.491257 4.247042 3.231132 7.128121 3.831411 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818068 2.735062 2.724641 4.588615 2.160761 38 H 6.861924 5.068608 4.649495 2.673397 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776129 4.027196 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865981 6.985615 42 H 7.639988 10.041026 9.639103 13.994545 10.647898 43 H 6.488038 8.719374 8.630784 13.625221 9.850589 44 H 3.343498 5.070250 4.941662 9.816821 6.063084 45 H 2.571178 3.923008 3.505256 8.052826 4.428922 46 H 2.756833 4.791368 4.174456 8.554527 5.069085 47 H 2.695186 4.494779 4.396060 9.427261 5.581504 48 H 3.437663 5.711764 5.399372 10.229838 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038558 9.087112 9.049371 7.956403 6.741338 27 C 8.739955 9.658235 9.424159 8.217687 7.125131 28 C 10.121853 11.044154 10.792496 9.567726 8.495593 29 C 10.855164 11.876529 11.753647 10.587225 9.434979 30 C 10.305363 11.424069 11.462452 10.392183 9.154362 31 C 8.942307 10.082124 10.176093 9.154726 7.887649 32 H 8.048659 8.503723 8.213320 7.426168 6.909753 33 H 9.089059 10.063298 10.127708 9.232973 8.166696 34 H 5.156350 6.042678 5.873918 4.757742 3.575204 35 H 6.798053 8.069640 8.394677 7.545850 6.169768 36 H 2.924914 4.245386 5.261085 5.279709 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328018 9.131643 8.763878 7.502319 6.511000 42 H 11.934491 12.946275 12.797308 11.611533 10.479489 43 H 11.013004 12.183758 12.307881 11.286783 10.016957 44 H 7.009473 8.170209 8.489762 7.732943 6.498160 45 H 5.364086 6.455518 6.741298 6.028902 4.846360 46 H 6.425899 7.411590 7.280942 6.125793 4.894361 47 H 6.780929 7.934567 8.076245 7.110951 5.798685 48 H 7.825974 8.926858 8.916389 7.805796 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465453 6.248032 7.018907 7.073677 33 H 3.043390 3.535416 3.903453 3.882105 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065674 36 H 7.287446 8.326984 9.605656 10.008377 9.166598 37 H 8.326561 9.166718 10.530615 11.147794 10.474286 38 H 10.060958 10.677081 12.063209 12.864161 12.365084 39 H 8.193275 8.272385 9.574374 10.688334 10.633542 40 H 5.932003 6.200009 7.550975 8.542345 8.354820 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968061 4.034075 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347708 3.694710 4.801068 5.517389 5.290655 47 H 4.007777 4.731275 5.657181 5.990693 5.435995 48 H 2.667942 3.178250 3.939112 4.281682 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961670 4.921655 0.000000 35 H 2.796337 7.125309 4.721913 3.516438 0.000000 36 H 7.805344 8.858853 8.519233 5.287653 5.201735 37 H 9.092727 8.513608 9.254404 5.685312 6.805152 38 H 11.009566 9.272007 10.903680 7.066660 8.938747 39 H 9.468676 7.461721 9.518581 5.038135 8.088729 40 H 7.144349 6.516226 7.579580 2.784528 5.628414 41 H 3.371822 5.125758 4.123363 3.185477 4.516190 42 H 3.388289 7.777645 4.644110 6.937029 6.028226 43 H 2.134511 7.867187 3.943999 6.556891 4.533772 44 H 2.798987 5.164916 2.695697 3.630442 2.580864 45 H 4.098878 4.603508 3.799224 2.525208 3.094376 46 H 4.288895 7.318332 6.175751 2.625888 3.062902 47 H 4.442380 8.544996 6.759642 3.896201 2.514975 48 H 3.112245 7.776655 5.646724 3.726856 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304993 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294107 4.960019 4.302056 0.000000 40 H 4.753328 4.298055 4.959663 2.479334 0.000000 41 H 8.258018 8.867479 10.173480 7.452278 5.538342 42 H 11.070585 12.230882 13.938235 11.673671 9.567541 43 H 9.655070 11.096184 13.091528 11.582426 9.261757 44 H 5.956405 7.008758 8.972765 8.261429 6.070507 45 H 4.828870 5.473664 7.276940 6.600812 4.537957 46 H 5.804513 6.861494 8.438858 6.353956 4.009642 47 H 5.388481 6.969267 8.867952 7.527724 5.133096 48 H 6.710678 8.105673 9.918603 8.071398 5.681059 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965340 4.505843 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523196 6.480486 6.127446 4.755513 4.377115 47 H 4.896289 6.911276 6.020662 4.916137 4.848291 48 H 3.518215 5.184321 4.622890 4.442623 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722537 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990627352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000033 0.000003 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000183 -0.000003077 -0.000001256 2 9 -0.000001025 -0.000001323 -0.000000240 3 9 0.000001099 0.000002998 0.000000937 4 8 0.000000467 0.000000849 0.000000296 5 7 -0.000002185 0.000000939 0.000000883 6 7 -0.000002003 0.000001324 0.000001290 7 7 -0.000003102 0.000002113 0.000001794 8 7 0.000000689 -0.000000913 -0.000000742 9 7 0.000001275 0.000001207 0.000000139 10 6 -0.000002685 0.000002385 0.000001742 11 6 -0.000002459 0.000001235 0.000001163 12 6 -0.000001439 -0.000000320 0.000000312 13 6 -0.000000088 0.000000012 0.000000005 14 6 0.000000590 -0.000001102 -0.000000609 15 6 0.000001908 -0.000000857 -0.000000901 16 6 0.000000317 -0.000001534 -0.000000801 17 6 -0.000000025 -0.000002681 -0.000001176 18 6 0.000000346 -0.000001549 -0.000000742 19 6 0.000000891 0.000000913 -0.000000242 20 6 0.000000638 -0.000000989 -0.000000515 21 6 0.000000141 -0.000001547 -0.000000542 22 6 0.000000507 -0.000001064 -0.000000597 23 6 0.000001071 0.000000085 -0.000000065 24 6 0.000001384 0.000000736 0.000000119 25 6 0.000001371 0.000000115 -0.000000355 26 6 -0.000000039 0.000000503 0.000000135 27 6 0.000000508 0.000001539 0.000000521 28 6 0.000000564 0.000001933 0.000000631 29 6 0.000000081 0.000001267 0.000000495 30 6 -0.000000424 0.000000118 0.000000230 31 6 -0.000000340 -0.000000293 -0.000000023 32 1 -0.000002891 0.000002995 0.000002109 33 1 -0.000002602 0.000000825 0.000001150 34 1 0.000000522 0.000000590 0.000000068 35 1 0.000000137 -0.000001795 -0.000000791 36 1 0.000000052 -0.000003416 -0.000001438 37 1 -0.000000345 -0.000002396 -0.000000930 38 1 -0.000000038 -0.000001407 -0.000000617 39 1 0.000001853 0.000001647 0.000000117 40 1 0.000001554 0.000000631 -0.000000240 41 1 0.000000900 0.000002104 0.000000621 42 1 0.000000168 0.000001584 0.000000618 43 1 -0.000000803 -0.000000434 0.000000052 44 1 -0.000001895 -0.000000913 0.000000151 45 1 -0.000001532 -0.000000584 0.000000228 46 1 0.000002326 -0.000000186 -0.000000762 47 1 0.000002359 -0.000001652 -0.000001381 48 1 0.000002020 -0.000000612 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000077 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= -3.09D-11 DEPred=-4.37D-11 R= 7.08D-01 Trust test= 7.08D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.25595471D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51697 0.48303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 -0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 0.00000 0.00000 -0.00000 0.00000 1.93260 A19 1.91824 0.00000 -0.00000 0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 0.00000 -0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 0.00000 -0.00000 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D115 -0.00127 0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.319148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946481 6.664016 2 9 0 -2.012778 10.802649 2.890069 3 9 0 2.348970 9.531827 -0.058565 4 8 0 1.107073 8.410632 4.440553 5 7 0 1.134675 11.169469 5.058020 6 7 0 2.181915 10.899849 5.862993 7 7 0 2.704217 12.552598 4.414231 8 7 0 -0.482832 7.355933 6.490472 9 7 0 3.712417 4.226383 12.040530 10 6 0 3.095894 11.753403 5.441931 11 6 0 1.464770 12.150867 4.199212 12 6 0 -0.086654 10.392505 5.137515 13 6 0 -0.045100 9.172604 4.181971 14 6 0 -1.330107 8.307389 4.365563 15 6 0 -1.303061 7.078792 3.446443 16 6 0 -1.462958 7.860295 5.798201 17 6 0 -2.194792 7.255417 8.035226 18 6 0 -0.875937 7.013135 7.769421 19 6 0 2.938028 4.699537 11.321378 20 6 0 0.107561 6.424900 8.696867 21 6 0 -0.142929 6.372941 10.074329 22 6 0 0.779631 5.805046 10.938667 23 6 0 1.975819 5.286804 10.428243 24 6 0 2.242469 5.340921 9.055922 25 6 0 1.310298 5.907900 8.199592 26 6 0 0.060300 9.664761 2.743495 27 6 0 1.174480 9.354225 1.964872 28 6 0 1.264594 9.844088 0.671030 29 6 0 0.284930 10.642497 0.103245 30 6 0 -0.831516 10.958380 0.871056 31 6 0 -0.921439 10.467673 2.162815 32 1 0 4.075765 11.805688 5.894780 33 1 0 0.778518 12.534891 3.456743 34 1 0 0.975842 7.977031 5.303245 35 1 0 -2.195573 8.927439 4.118261 36 1 0 -2.751349 7.050650 8.937683 37 1 0 -1.057016 6.793742 10.479171 38 1 0 0.584489 5.767940 12.004329 39 1 0 3.171548 4.938114 8.668732 40 1 0 1.505982 5.947366 7.134328 41 1 0 1.965206 8.737780 2.372429 42 1 0 0.398066 11.004578 -0.911456 43 1 0 -1.631131 11.579062 0.484337 44 1 0 -0.934584 11.038110 4.903022 45 1 0 -0.171754 10.052257 6.171080 46 1 0 -0.414862 6.478790 3.655056 47 1 0 -2.190687 6.464230 3.610636 48 1 0 -1.282618 7.385440 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827376 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661096 4.226017 4.800151 0.000000 5 N 5.455174 3.839405 5.507796 2.827225 0.000000 6 N 5.986281 5.142293 6.079822 3.061833 1.348105 7 N 7.641775 5.256941 5.408989 4.439306 2.188829 8 N 2.555538 5.213779 7.459457 2.800420 4.383070 9 N 9.343931 12.639465 13.281372 9.058444 10.178735 10 C 7.259338 5.789168 5.979026 4.016501 2.082005 11 C 6.584715 3.952833 5.076401 3.765043 1.345234 12 C 4.072761 2.988175 5.802782 2.416311 1.449703 13 C 4.022295 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440518 3.840071 15 C 3.723105 3.831496 5.624926 2.927592 5.027263 16 C 1.734242 4.173366 7.185160 2.958232 4.271557 17 C 1.717014 6.252090 9.557053 5.015825 5.938763 18 C 2.539577 6.281791 8.832960 4.119063 5.354378 19 C 8.188858 11.525859 12.377443 8.029344 9.183776 20 C 3.984579 7.574921 9.556908 4.801912 6.066886 21 C 4.696789 8.644781 10.902461 6.119977 7.057075 22 C 6.071794 9.876919 11.717117 7.008693 7.967753 23 C 6.755483 10.156649 11.319567 6.809218 8.009530 24 C 6.293526 9.271211 10.032393 5.658081 7.154187 25 C 4.977554 7.949367 9.077931 4.520546 6.130614 26 C 5.240623 2.369373 3.620390 2.355542 2.962339 27 C 6.417442 3.621123 2.346331 2.650266 3.586677 28 C 7.575651 4.072363 1.343759 4.035953 4.584669 29 C 7.801420 3.615453 2.349474 4.946654 5.054657 30 C 6.868313 2.344365 3.607595 4.794837 4.630457 31 C 5.548491 1.353561 4.062747 3.678909 3.619715 32 H 8.064200 6.863289 6.602619 4.738598 3.123292 33 H 6.733504 3.333634 4.882837 4.252686 2.134318 34 H 4.167515 4.768584 5.749076 0.974407 3.205779 35 H 2.834131 2.249063 6.201938 3.358337 4.123154 36 H 2.452943 7.155181 10.634941 6.079568 6.864229 37 H 4.417862 8.635930 11.407967 6.615324 7.303381 38 H 6.771309 10.731441 12.759061 8.029173 8.816486 39 H 7.120639 9.729489 9.896694 5.847900 7.484375 40 H 4.918401 7.346372 8.080637 3.671952 5.631987 41 H 6.582737 4.511761 2.586023 2.262865 3.716892 42 H 8.833878 4.506055 2.588908 5.989595 6.017011 43 H 7.290975 2.556563 4.508561 5.760934 5.360599 44 H 4.095642 2.295632 6.137423 3.359446 2.079210 45 H 3.531160 3.836339 6.740428 2.706483 2.047882 46 H 4.207333 4.672718 5.545339 2.581725 5.135351 47 H 3.480930 4.401448 6.594064 3.918222 5.940726 48 H 4.619035 3.528784 4.881747 3.306441 5.218854 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478163 6.439983 0.000000 9 N 9.221689 11.335906 7.628719 0.000000 10 C 1.319548 1.359518 5.765800 10.028841 0.000000 11 C 2.201706 1.320549 5.659895 11.372582 2.088753 12 C 2.435184 3.602513 3.347867 10.005280 3.474669 13 C 3.281585 4.363146 2.970030 10.017035 4.256038 14 C 4.614915 5.856614 2.477576 10.049218 5.711660 15 C 5.708349 6.852550 3.164758 10.351309 6.721961 16 C 4.746387 6.426385 1.301641 8.885747 6.005527 17 C 6.095575 8.072918 2.308068 7.753233 7.412719 18 C 5.300138 7.400030 1.381214 6.860128 6.607782 19 C 8.295151 10.461066 6.488172 1.157900 9.184217 20 C 5.688493 7.914055 2.466488 5.385959 6.922260 21 C 6.605539 8.850486 3.731734 4.830875 7.803747 22 C 7.327065 9.581323 4.877038 3.508206 8.423902 23 C 7.238111 9.459950 5.082548 2.596100 8.242256 24 C 6.410939 8.588759 4.250773 3.508679 7.410074 25 C 5.580230 7.773286 2.869356 4.832234 6.705442 26 C 3.969630 4.256907 4.434581 11.373160 4.567145 27 C 4.312682 4.309181 5.217365 11.586836 4.640886 28 C 5.377042 4.839431 6.565844 12.915726 5.455331 29 C 6.069554 5.299626 7.224101 13.979019 6.134916 30 C 5.831263 5.253287 6.684089 13.810296 6.078611 31 C 4.848598 4.749860 5.348263 12.569630 5.342721 32 H 2.099577 2.151986 6.398122 9.764637 1.080719 33 H 3.230004 2.150677 6.133198 12.301239 3.149908 34 H 3.211042 4.971261 1.980656 8.182128 4.332994 35 H 5.108511 6.102238 3.321219 10.943794 6.143109 36 H 6.971882 8.971970 3.350852 7.706128 8.278068 37 H 6.975664 9.170321 4.068841 5.637079 8.198700 38 H 8.161143 10.398769 5.836396 3.487354 9.230276 39 H 6.662869 8.734961 4.893379 3.488284 7.540964 40 H 5.157544 7.243188 2.520712 5.648094 6.253167 41 H 4.111635 4.389525 4.986047 10.810996 4.449076 42 H 7.006157 6.006466 8.299224 14.989423 6.942948 43 H 6.628016 5.931870 7.431492 14.702415 6.852218 44 H 3.263928 3.971582 4.035158 10.905882 4.128779 45 H 2.520533 4.196359 2.732937 9.136632 3.755406 46 H 5.582472 6.869944 2.968767 9.613738 6.583302 47 H 6.623252 7.853284 3.464875 10.531748 7.699151 48 H 6.029788 6.830700 4.169727 11.309428 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956824 2.518864 1.506650 2.483361 17 C 7.216150 4.762593 4.810858 3.914174 4.677960 18 C 6.679939 4.355460 4.268886 3.669825 4.344523 19 C 10.412398 8.933014 8.937478 8.922832 9.255392 20 C 7.406592 5.333722 5.287482 4.936684 5.475799 21 C 8.395601 6.366490 6.524382 6.143411 6.765575 22 C 9.282193 7.446381 7.594311 7.342916 7.879940 23 C 9.283176 7.636346 7.628857 7.537186 7.918826 24 C 8.400464 6.804206 6.608341 6.600205 6.859827 25 C 7.416302 5.607091 5.351324 5.237277 5.549149 26 C 3.205054 2.506499 1.523988 2.531164 3.006680 27 C 3.591344 3.568494 2.536906 3.623828 3.675711 28 C 4.220114 4.698523 3.806954 4.769013 4.684296 29 C 4.521521 5.054152 4.348047 5.121370 5.137965 30 C 4.215635 4.367804 3.843125 4.414513 4.680404 31 C 3.560063 3.090527 2.553853 3.112223 3.643879 32 H 3.132314 4.460523 5.181541 6.618160 7.567672 33 H 1.081516 2.857155 3.536845 4.810824 5.839700 34 H 4.344979 2.644027 1.931055 2.511132 3.073751 35 H 4.878027 2.762758 2.165340 1.093001 2.159957 36 H 8.138856 5.719254 5.868838 4.950112 5.679089 37 H 8.631110 6.513523 6.807178 6.304118 7.042801 38 H 10.121091 8.306032 8.554379 8.274372 8.861072 39 H 8.655259 7.268821 6.957640 7.080549 7.202564 40 H 6.862945 5.126696 4.639442 4.612935 4.771932 41 H 3.903426 3.820202 2.739498 3.875165 3.819334 42 H 5.345162 6.099150 5.430978 6.173194 6.107120 43 H 4.869483 5.044343 4.688180 5.085113 5.397605 44 H 2.736874 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765183 4.188675 46 H 6.000131 4.197924 2.769656 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024375 2.501950 3.721251 1.401016 22 C 5.973077 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539872 4.939270 3.765082 2.455089 2.421108 25 C 4.155656 3.758786 2.487210 3.722256 1.400410 26 C 3.861041 6.236408 5.759130 10.320602 6.778021 27 C 4.886953 7.253012 6.586174 10.598133 7.418828 28 C 6.137007 8.538146 7.936202 11.945572 8.800206 29 C 6.574822 8.974278 8.560966 12.969356 9.574441 30 C 5.854367 8.178985 7.946972 12.751149 9.092724 31 C 4.506406 6.813606 6.585585 11.491134 7.752206 32 H 6.800949 8.037808 7.141581 9.013311 7.249221 33 H 5.688452 7.594467 7.199041 11.309674 8.077195 34 H 2.491256 4.247042 3.231130 7.128117 3.831408 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818071 2.735058 2.724641 4.588614 2.160761 38 H 6.861925 5.068606 4.649495 2.673397 3.405637 39 H 6.185284 5.879525 4.636443 2.673570 3.405780 40 H 3.776127 4.027200 2.685655 4.597741 2.150616 41 H 4.925262 7.181243 6.338297 9.865976 6.985612 42 H 7.639988 10.041027 9.639103 13.994540 10.647897 43 H 6.488040 8.719378 8.630785 13.625217 9.850588 44 H 3.343506 5.070265 4.941669 9.816818 6.063087 45 H 2.571176 3.923014 3.505257 8.052821 4.428921 46 H 2.756833 4.791366 4.174459 8.554537 5.069091 47 H 2.695185 4.494773 4.396061 9.427269 5.581508 48 H 3.437663 5.711761 5.399374 10.229845 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038563 9.087116 9.049368 7.956393 6.741327 27 C 8.739960 9.658238 9.424155 8.217676 7.125120 28 C 10.121858 11.044157 10.792492 9.567715 8.495582 29 C 10.855169 11.876533 11.753644 10.587214 9.434968 30 C 10.305370 11.424073 11.462449 10.392173 9.154352 31 C 8.942313 10.082128 10.176090 9.154716 7.887640 32 H 8.048649 8.503704 8.213276 7.426103 6.909694 33 H 9.089067 10.063300 10.127690 9.232939 8.166665 34 H 5.156355 6.042681 5.873915 4.757731 3.575191 35 H 6.798055 8.069641 8.394677 7.545848 6.169765 36 H 2.924911 4.245384 5.261087 5.279713 4.283413 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328023 9.131646 8.763874 7.502307 6.510987 42 H 11.934496 12.946279 12.797305 11.611522 10.479479 43 H 11.013010 12.183762 12.307878 11.286774 10.016948 44 H 7.009489 8.170220 8.489760 7.732929 6.498147 45 H 5.364098 6.455526 6.741294 6.028887 4.846343 46 H 6.425902 7.411595 7.280951 6.125807 4.894374 47 H 6.780927 7.934567 8.076253 7.110966 5.798699 48 H 7.825975 8.926862 8.916396 7.805805 6.523929 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535171 5.465464 6.248049 7.018926 7.073693 33 H 3.043387 3.535407 3.903445 3.882105 3.429778 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742734 4.022000 4.969547 5.021422 4.065676 36 H 7.287448 8.326985 9.605657 10.008379 9.166602 37 H 8.326573 9.166729 10.530627 11.147806 10.474299 38 H 10.060965 10.677088 12.063216 12.864169 12.365092 39 H 8.193259 8.272367 9.574356 10.688317 10.633526 40 H 5.931984 6.199988 7.550955 8.542327 8.354803 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347705 3.694706 4.801063 5.517384 5.290651 47 H 4.007777 4.731274 5.657181 5.990692 5.435994 48 H 2.667941 3.178251 3.939112 4.281680 3.911750 31 32 33 34 35 31 C 0.000000 32 H 6.378863 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961657 4.921645 0.000000 35 H 2.796339 7.125308 4.721921 3.516438 0.000000 36 H 7.805348 8.858844 8.519247 5.287653 5.201735 37 H 9.092740 8.513617 9.254430 5.685322 6.805155 38 H 11.009574 9.272000 10.903692 7.066666 8.938749 39 H 9.468660 7.461635 9.518532 5.038119 8.088726 40 H 7.144333 6.516149 7.579533 2.784502 5.628410 41 H 3.371822 5.125766 4.123350 3.185477 4.516191 42 H 3.388289 7.777666 4.644110 6.937029 6.028227 43 H 2.134511 7.867205 3.944010 6.556891 4.533774 44 H 2.798983 5.164916 2.695700 3.630442 2.580867 45 H 4.098877 4.603507 3.799225 2.525209 3.094370 46 H 4.288891 7.318328 6.175746 2.625892 3.062902 47 H 4.442379 8.544993 6.759644 3.896204 2.514976 48 H 3.112242 7.776659 5.646724 3.726861 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304984 0.000000 38 H 4.709297 2.464329 0.000000 39 H 6.294112 4.960019 4.302056 0.000000 40 H 4.753334 4.298055 4.959663 2.479334 0.000000 41 H 8.258018 8.867489 10.173486 7.452259 5.538319 42 H 11.070587 12.230894 13.938243 11.673654 9.567523 43 H 9.655075 11.096198 13.091537 11.582411 9.261742 44 H 5.956421 7.008786 8.972783 8.261406 6.070482 45 H 4.828876 5.473688 7.276955 6.600787 4.537926 46 H 5.804510 6.861494 8.438861 6.353973 4.009661 47 H 5.388474 6.969258 8.867948 7.527744 5.133119 48 H 6.710674 8.105672 9.918605 8.071410 5.681071 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965336 4.505839 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523193 6.480481 6.127442 4.755515 4.377116 47 H 4.896288 6.911275 6.020661 4.916140 4.848289 48 H 3.518217 5.184319 4.622887 4.442623 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722538 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993094910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000004 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2189 1138. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000041 -0.000002982 -0.000001344 2 9 -0.000000990 -0.000001369 -0.000000271 3 9 0.000001091 0.000003010 0.000000935 4 8 0.000000460 0.000000866 0.000000215 5 7 -0.000002076 0.000000965 0.000001151 6 7 -0.000002070 0.000001177 0.000000874 7 7 -0.000002937 0.000002336 0.000001826 8 7 0.000000527 -0.000000992 -0.000000375 9 7 0.000001260 0.000001216 0.000000144 10 6 -0.000002805 0.000002375 0.000001918 11 6 -0.000002618 0.000000951 0.000001124 12 6 -0.000001386 -0.000000263 0.000000376 13 6 -0.000000070 0.000000109 0.000000079 14 6 0.000000626 -0.000001139 -0.000000655 15 6 0.000001904 -0.000000861 -0.000000907 16 6 0.000000384 -0.000001600 -0.000000738 17 6 0.000000193 -0.000002766 -0.000001153 18 6 0.000000578 -0.000001528 -0.000000934 19 6 0.000001206 0.000000732 0.000000026 20 6 0.000000565 -0.000000960 -0.000000566 21 6 0.000000170 -0.000001471 -0.000000762 22 6 0.000000369 -0.000000931 -0.000000505 23 6 0.000000921 0.000000166 -0.000000183 24 6 0.000001329 0.000000729 -0.000000173 25 6 0.000001201 0.000000118 -0.000000285 26 6 0.000000038 0.000000424 0.000000210 27 6 0.000000607 0.000001508 0.000000423 28 6 0.000000523 0.000001927 0.000000692 29 6 0.000000144 0.000001253 0.000000459 30 6 -0.000000378 0.000000138 0.000000145 31 6 -0.000000552 -0.000000182 0.000000063 32 1 -0.000002856 0.000003019 0.000002094 33 1 -0.000002624 0.000000880 0.000001106 34 1 0.000000509 0.000000573 0.000000094 35 1 0.000000100 -0.000001757 -0.000000813 36 1 0.000000019 -0.000003430 -0.000001418 37 1 -0.000000313 -0.000002336 -0.000000897 38 1 0.000000013 -0.000001352 -0.000000560 39 1 0.000001861 0.000001557 0.000000125 40 1 0.000001533 0.000000553 -0.000000205 41 1 0.000000883 0.000002110 0.000000625 42 1 0.000000163 0.000001586 0.000000634 43 1 -0.000000814 -0.000000429 0.000000061 44 1 -0.000001908 -0.000000934 0.000000148 45 1 -0.000001525 -0.000000554 0.000000197 46 1 0.000002329 -0.000000180 -0.000000759 47 1 0.000002350 -0.000001651 -0.000001382 48 1 0.000002027 -0.000000611 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000044 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.73D-12 DEPred=-2.32D-11 R= 1.18D-01 Trust test= 1.18D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.27923906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -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 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.064299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.946481 6.664011 2 9 0 -2.012778 10.802642 2.890075 3 9 0 2.348977 9.531850 -0.058562 4 8 0 1.107079 8.410630 4.440551 5 7 0 1.134668 11.169471 5.058018 6 7 0 2.181919 10.899850 5.862975 7 7 0 2.704188 12.552624 4.414230 8 7 0 -0.482829 7.355921 6.490468 9 7 0 3.712407 4.226376 12.040538 10 6 0 3.095884 11.753421 5.441916 11 6 0 1.464744 12.150881 4.199217 12 6 0 -0.086655 10.392497 5.137519 13 6 0 -0.045096 9.172600 4.181971 14 6 0 -1.330099 8.307380 4.365558 15 6 0 -1.303043 7.078782 3.446439 16 6 0 -1.462954 7.860285 5.798196 17 6 0 -2.194789 7.255417 8.035223 18 6 0 -0.875936 7.013130 7.769418 19 6 0 2.938020 4.699530 11.321384 20 6 0 0.107559 6.424894 8.696866 21 6 0 -0.142909 6.372987 10.074334 22 6 0 0.779650 5.805093 10.938675 23 6 0 1.975812 5.286797 10.428246 24 6 0 2.242440 5.340862 9.055920 25 6 0 1.310272 5.907842 8.199587 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174486 9.354234 1.964874 28 6 0 1.264599 9.844104 0.671034 29 6 0 0.284933 10.642511 0.103251 30 6 0 -0.831515 10.958387 0.871063 31 6 0 -0.921437 10.467674 2.162820 32 1 0 4.075759 11.805711 5.894756 33 1 0 0.778481 12.534907 3.456759 34 1 0 0.975851 7.977026 5.303242 35 1 0 -2.195567 8.927425 4.118253 36 1 0 -2.751346 7.050652 8.937681 37 1 0 -1.056974 6.793832 10.479178 38 1 0 0.584526 5.768028 12.004341 39 1 0 3.171500 4.938013 8.668727 40 1 0 1.505937 5.947268 7.134318 41 1 0 1.965214 8.737791 2.372428 42 1 0 0.398068 11.004597 -0.911447 43 1 0 -1.631133 11.579067 0.484347 44 1 0 -0.934590 11.038096 4.903030 45 1 0 -0.171747 10.052248 6.171084 46 1 0 -0.414846 6.478782 3.655060 47 1 0 -2.190671 6.464220 3.610624 48 1 0 -1.282591 7.385430 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827362 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661096 4.226016 4.800152 0.000000 5 N 5.455166 3.839395 5.507789 2.827230 0.000000 6 N 5.986283 5.142283 6.079797 3.061828 1.348105 7 N 7.641765 5.256925 5.408985 4.439320 2.188828 8 N 2.555538 5.213776 7.459463 2.800425 4.383078 9 N 9.343930 12.639462 13.281386 9.058450 10.178748 10 C 7.259337 5.789154 5.979005 4.016507 2.082005 11 C 6.584700 3.952817 5.076403 3.765055 1.345234 12 C 4.072750 2.988172 5.802781 2.416311 1.449703 13 C 4.022290 2.863181 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882836 2.440517 3.840071 15 C 3.723112 3.831501 5.624928 2.927588 5.027262 16 C 1.734242 4.173360 7.185162 2.958234 4.271559 17 C 1.717015 6.252078 9.557055 5.015827 5.938759 18 C 2.539577 6.281783 8.832965 4.119066 5.354380 19 C 8.188857 11.525855 12.377457 8.029350 9.183788 20 C 3.984578 7.574915 9.556916 4.801917 6.066892 21 C 4.696790 8.644757 10.902453 6.119965 7.057045 22 C 6.071795 9.876898 11.717112 7.008683 7.967730 23 C 6.755482 10.156645 11.319579 6.809223 8.009540 24 C 6.293524 9.271222 10.032423 5.658104 7.154234 25 C 4.977551 7.949381 9.077961 4.520574 6.130664 26 C 5.240618 2.369372 3.620390 2.355542 2.962332 27 C 6.417440 3.621123 2.346331 2.650266 3.586671 28 C 7.575648 4.072362 1.343759 4.035953 4.584660 29 C 7.801414 3.615453 2.349474 4.946654 5.054647 30 C 6.868305 2.344365 3.607594 4.794837 4.630445 31 C 5.548481 1.353561 4.062747 3.678909 3.619704 32 H 8.064204 6.863275 6.602591 4.738601 3.123291 33 H 6.733482 3.333617 4.882856 4.252703 2.134318 34 H 4.167517 4.768583 5.749077 0.974407 3.205786 35 H 2.834130 2.249060 6.201934 3.358337 4.123153 36 H 2.452944 7.155170 10.634943 6.079569 6.864223 37 H 4.417864 8.635890 11.407944 6.615298 7.303320 38 H 6.771311 10.731411 12.759047 8.029155 8.816442 39 H 7.120635 9.729513 9.896739 5.847937 7.484448 40 H 4.918395 7.346401 8.080685 3.672005 5.632075 41 H 6.582738 4.511761 2.586023 2.262866 3.716890 42 H 8.833872 4.506055 2.588908 5.989595 6.016999 43 H 7.290964 2.556564 4.508561 5.760934 5.360587 44 H 4.095622 2.295630 6.137424 3.359446 2.079209 45 H 3.531155 3.836340 6.740426 2.706482 2.047883 46 H 4.207337 4.672725 5.545352 2.581723 5.135353 47 H 3.480943 4.401448 6.594064 3.918220 5.940725 48 H 4.619043 3.528794 4.881743 3.306430 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478177 6.439997 0.000000 9 N 9.221710 11.335939 7.628718 0.000000 10 C 1.319547 1.359518 5.765818 10.028875 0.000000 11 C 2.201706 1.320549 5.659904 11.372602 2.088753 12 C 2.435184 3.602513 3.347868 10.005278 3.474669 13 C 3.281579 4.363149 2.970032 10.017037 4.256037 14 C 4.614914 5.856615 2.477576 10.049218 5.711661 15 C 5.708343 6.852552 3.164755 10.351305 6.721959 16 C 4.746394 6.426390 1.301641 8.885747 6.005535 17 C 6.095583 8.072916 2.308068 7.753232 7.412726 18 C 5.300150 7.400038 1.381214 6.860128 6.607797 19 C 8.295172 10.461096 6.488171 1.157900 9.184249 20 C 5.688510 7.914072 2.466488 5.385958 6.922282 21 C 6.605517 8.850461 3.731729 4.830875 7.803726 22 C 7.327049 9.581305 4.877035 3.508206 8.423889 23 C 7.238132 9.459978 5.082548 2.596101 8.242286 24 C 6.410999 8.588831 4.250776 3.508679 7.410149 25 C 5.580293 7.773356 2.869361 4.832234 6.705517 26 C 3.969614 4.256902 4.434583 11.373164 4.567133 27 C 4.312661 4.309180 5.217370 11.586846 4.640872 28 C 5.377019 4.839423 6.565848 12.915737 5.455310 29 C 6.069531 5.299610 7.224103 13.979027 6.134893 30 C 5.831244 5.253268 6.684089 13.810300 6.078588 31 C 4.848582 4.749845 5.348263 12.569631 5.342704 32 H 2.099577 2.151986 6.398143 9.764681 1.080719 33 H 3.230004 2.150677 6.133204 12.301255 3.149908 34 H 3.211044 4.971277 1.980662 8.182132 4.333005 35 H 5.108513 6.102235 3.321220 10.943794 6.143109 36 H 6.971890 8.971965 3.350852 7.706125 8.278074 37 H 6.975610 9.170257 4.068832 5.637080 8.198644 38 H 8.161106 10.398726 5.836390 3.487354 9.230237 39 H 6.662958 8.735069 4.893384 3.488284 7.541075 40 H 5.157648 7.243301 2.520722 5.648095 6.253284 41 H 4.111615 4.389532 4.986054 10.811008 4.449066 42 H 7.006133 6.006448 8.299227 14.989432 6.942923 43 H 6.627997 5.931847 7.431491 14.702417 6.852195 44 H 3.263930 3.971578 4.035153 10.905876 4.128778 45 H 2.520537 4.196358 2.732939 9.136626 3.755408 46 H 5.582467 6.869955 2.968760 9.613730 6.583305 47 H 6.623251 7.853286 3.464875 10.531749 7.699152 48 H 6.029774 6.830696 4.169723 11.309421 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550983 1.534589 0.000000 16 C 5.434829 2.956821 2.518864 1.506650 2.483361 17 C 7.216141 4.762583 4.810855 3.914174 4.677965 18 C 6.679940 4.355454 4.268885 3.669824 4.344523 19 C 10.412417 8.933012 8.937479 8.922832 9.255388 20 C 7.406600 5.333718 5.287482 4.936684 5.475798 21 C 8.395570 6.366456 6.524365 6.143404 6.765579 22 C 9.282169 7.446353 7.594297 7.342911 7.879943 23 C 9.283191 7.636343 7.628859 7.537185 7.918822 24 C 8.400519 6.804231 6.608359 6.600209 6.859817 25 C 7.416358 5.607120 5.351346 5.237282 5.549138 26 C 3.205052 2.506498 1.523988 2.531164 3.006682 27 C 3.591347 3.568493 2.536906 3.623829 3.675713 28 C 4.220113 4.698521 3.806953 4.769012 4.684299 29 C 4.521512 5.054150 4.348047 5.121369 5.137970 30 C 4.215621 4.367802 3.843124 4.414512 4.680409 31 C 3.560051 3.090525 2.553852 3.112223 3.643883 32 H 3.132314 4.460524 5.181539 6.618162 7.567670 33 H 1.081516 2.857155 3.536851 4.810822 5.839704 34 H 4.344991 2.644027 1.931056 2.511133 3.073746 35 H 4.878022 2.762761 2.165340 1.093001 2.159957 36 H 8.138844 5.719243 5.868835 4.950113 5.679094 37 H 8.631045 6.513465 6.807146 6.304107 7.042809 38 H 10.121045 8.305989 8.554356 8.274365 8.861078 39 H 8.655344 7.268864 6.957671 7.080556 7.202549 40 H 6.863040 5.126755 4.639485 4.612945 4.771913 41 H 3.903436 3.820202 2.739498 3.875166 3.819335 42 H 5.345153 6.099149 5.430978 6.173194 6.107124 43 H 4.869465 5.044341 4.688179 5.085112 5.397610 44 H 2.736869 1.091228 2.188881 2.811070 4.234806 45 H 3.312193 1.091452 2.178621 2.765188 4.188677 46 H 6.000140 4.197923 2.769659 2.164778 1.091979 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787987 4.239836 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487209 3.722257 1.400410 26 C 3.861041 6.236405 5.759130 10.320606 6.778022 27 C 4.886955 7.253012 6.586177 10.598141 7.418833 28 C 6.137008 8.538146 7.936205 11.945581 8.800211 29 C 6.574822 8.974275 8.560966 12.969363 9.574444 30 C 5.854364 8.178978 7.946969 12.751152 9.092723 31 C 4.506403 6.813599 6.585581 11.491135 7.752204 32 H 6.800960 8.037820 7.141602 9.013354 7.249250 33 H 5.688449 7.594451 7.199037 11.309688 8.077197 34 H 2.491260 4.247046 3.231135 7.128122 3.831414 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735068 2.724640 4.588616 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027190 2.685653 4.597742 2.150615 41 H 4.925265 7.181247 6.338303 9.865987 6.985621 42 H 7.639987 10.041024 9.639103 13.994548 10.647900 43 H 6.488036 8.719369 8.630780 13.625218 9.850585 44 H 3.343497 5.070246 4.941657 9.816812 6.063077 45 H 2.571179 3.923006 3.505252 8.052815 4.428915 46 H 2.756831 4.791366 4.174455 8.554529 5.069086 47 H 2.695188 4.494784 4.396066 9.427270 5.581512 48 H 3.437663 5.711766 5.399373 10.229839 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038547 9.087103 9.049371 7.956413 6.741349 27 C 8.739949 9.658230 9.424163 8.217701 7.125146 28 C 10.121846 11.044149 10.792500 9.567741 8.495608 29 C 10.855154 11.876522 11.753649 10.587237 9.434992 30 C 10.305351 11.424058 11.462450 10.392192 9.154372 31 C 8.942294 10.082112 10.176090 9.154733 7.887658 32 H 8.048635 8.503698 8.213316 7.426190 6.909778 33 H 9.089032 10.063273 10.127701 9.232987 8.166714 34 H 5.156344 6.042673 5.873919 4.757752 3.575217 35 H 6.798049 8.069636 8.394677 7.545853 6.169771 36 H 2.924919 4.245389 5.261083 5.279702 4.283402 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328015 9.131641 8.763885 7.502336 6.511017 42 H 11.934482 12.946268 12.797311 11.611546 10.479503 43 H 11.012990 12.183745 12.307878 11.286790 10.016965 44 H 7.009450 8.170187 8.489753 7.732948 6.498169 45 H 5.364061 6.455494 6.741288 6.028908 4.846370 46 H 6.425903 7.411594 7.280943 6.125791 4.894357 47 H 6.780944 7.934581 8.076254 7.110953 5.798684 48 H 7.825976 8.926861 8.916390 7.805794 6.523918 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465446 6.248023 7.018898 7.073668 33 H 3.043394 3.535423 3.903459 3.882109 3.429771 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287445 8.326985 9.605656 10.008376 9.166595 37 H 8.326542 9.166703 10.530600 11.147775 10.474264 38 H 10.060943 10.677071 12.063198 12.864147 12.365067 39 H 8.193292 8.272407 9.574397 10.688355 10.633559 40 H 5.932025 6.200035 7.551000 8.542368 8.354840 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034071 45 H 3.457216 4.471215 5.688317 6.113555 5.417250 46 H 3.347714 3.694717 4.801076 5.517397 5.290663 47 H 4.007776 4.731275 5.657180 5.990692 5.435994 48 H 2.667941 3.178246 3.939110 4.281683 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972786 4.165044 0.000000 34 H 4.434555 4.961668 4.921659 0.000000 35 H 2.796335 7.125309 4.721913 3.516439 0.000000 36 H 7.805341 8.858857 8.519227 5.287656 5.201736 37 H 9.092705 8.513566 9.254361 5.685300 6.805143 38 H 11.009548 9.271967 10.903643 7.066650 8.938742 39 H 9.468690 7.461761 9.518610 5.038151 8.088734 40 H 7.144369 6.516276 7.579618 2.784555 5.628421 41 H 3.371823 5.125751 4.123372 3.185478 4.516189 42 H 3.388289 7.777635 4.644114 6.937030 6.028222 43 H 2.134511 7.867179 3.943996 6.556891 4.533769 44 H 2.798983 5.164916 2.695692 3.630441 2.580866 45 H 4.098877 4.603510 3.799222 2.525208 3.094380 46 H 4.288901 7.318330 6.175760 2.625886 3.062902 47 H 4.442379 8.544995 6.759643 3.896203 2.514973 48 H 3.112249 7.776646 5.646728 3.726851 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294099 4.960019 4.302056 0.000000 40 H 4.753318 4.298054 4.959663 2.479335 0.000000 41 H 8.258022 8.867468 10.173473 7.452302 5.538371 42 H 11.070583 12.230863 13.938222 11.673692 9.567564 43 H 9.655065 11.096160 13.091509 11.582442 9.261776 44 H 5.956402 7.008721 8.972734 8.261444 6.070531 45 H 4.828868 5.473625 7.276908 6.600827 4.537984 46 H 5.804512 6.861499 8.438864 6.353952 4.009633 47 H 5.388487 6.969285 8.867970 7.527721 5.133086 48 H 6.710681 8.105676 9.918607 8.071395 5.681054 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552382 7.168954 6.066297 1.778141 0.000000 46 H 3.523202 6.480495 6.127454 4.755514 4.377115 47 H 4.896288 6.911275 6.020661 4.916136 4.848293 48 H 3.518208 5.184322 4.622896 4.442623 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993478215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000029 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2768 2680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2414 2072. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000067 -0.000003164 -0.000001117 2 9 -0.000001143 -0.000001229 -0.000000266 3 9 0.000000977 0.000003015 0.000001034 4 8 0.000000404 0.000001015 0.000000322 5 7 -0.000002151 0.000000231 0.000000787 6 7 -0.000002287 0.000001839 0.000001554 7 7 -0.000002847 0.000001861 0.000001692 8 7 0.000000745 -0.000000793 -0.000001049 9 7 0.000001277 0.000001237 0.000000114 10 6 -0.000002491 0.000002432 0.000001531 11 6 -0.000002528 0.000001759 0.000001508 12 6 -0.000001292 0.000000005 0.000000260 13 6 -0.000000050 -0.000000446 0.000000039 14 6 0.000000432 -0.000001070 -0.000000622 15 6 0.000001797 -0.000000947 -0.000000995 16 6 0.000000590 -0.000001509 -0.000000724 17 6 -0.000000070 -0.000002594 -0.000001103 18 6 0.000000232 -0.000001524 -0.000000818 19 6 0.000001135 0.000000708 0.000000043 20 6 0.000000627 -0.000000999 -0.000000536 21 6 0.000000134 -0.000001570 -0.000000343 22 6 0.000000031 -0.000000854 -0.000000474 23 6 0.000001071 0.000000120 -0.000000225 24 6 0.000001461 0.000000778 -0.000000243 25 6 0.000001477 0.000000110 -0.000000424 26 6 0.000000005 0.000000498 0.000000076 27 6 0.000000288 0.000001572 0.000000713 28 6 0.000000858 0.000001902 0.000000339 29 6 -0.000000036 0.000001288 0.000000635 30 6 -0.000000530 0.000000157 0.000000269 31 6 -0.000000142 -0.000000417 -0.000000243 32 1 -0.000002930 0.000002950 0.000002102 33 1 -0.000002668 0.000000851 0.000001130 34 1 0.000000529 0.000000576 0.000000075 35 1 0.000000204 -0.000001878 -0.000000711 36 1 -0.000000012 -0.000003404 -0.000001471 37 1 -0.000000307 -0.000002453 -0.000000914 38 1 -0.000000042 -0.000001410 -0.000000573 39 1 0.000001914 0.000001610 0.000000098 40 1 0.000001596 0.000000593 -0.000000209 41 1 0.000000923 0.000002070 0.000000641 42 1 0.000000193 0.000001594 0.000000583 43 1 -0.000000789 -0.000000426 0.000000046 44 1 -0.000001863 -0.000000986 0.000000289 45 1 -0.000001558 -0.000000654 0.000000149 46 1 0.000002343 -0.000000195 -0.000000750 47 1 0.000002420 -0.000001634 -0.000001386 48 1 0.000002005 -0.000000618 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003404 RMS 0.000001296 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 0.000000105 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= 1.68D-11 DEPred=-2.06D-11 R=-8.15D-01 Trust test=-8.15D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.35297909D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31642 0.68358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 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-0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 0.00000 0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.018714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946476 6.664013 2 9 0 -2.012778 10.802648 2.890072 3 9 0 2.348971 9.531835 -0.058564 4 8 0 1.107074 8.410631 4.440552 5 7 0 1.134674 11.169468 5.058020 6 7 0 2.181917 10.899846 5.862988 7 7 0 2.704210 12.552602 4.414231 8 7 0 -0.482832 7.355929 6.490470 9 7 0 3.712416 4.226388 12.040534 10 6 0 3.095892 11.753405 5.441926 11 6 0 1.464764 12.150868 4.199214 12 6 0 -0.086654 10.392501 5.137517 13 6 0 -0.045099 9.172603 4.181972 14 6 0 -1.330105 8.307386 4.365561 15 6 0 -1.303057 7.078790 3.446440 16 6 0 -1.462958 7.860291 5.798199 17 6 0 -2.194793 7.255412 8.035223 18 6 0 -0.875938 7.013132 7.769419 19 6 0 2.938028 4.699541 11.321380 20 6 0 0.107560 6.424898 8.696866 21 6 0 -0.142924 6.372956 10.074330 22 6 0 0.779637 5.805063 10.938669 23 6 0 1.975818 5.286805 10.428244 24 6 0 2.242461 5.340906 9.055922 25 6 0 1.310290 5.907883 8.199590 26 6 0 0.060301 9.664762 2.743497 27 6 0 1.174481 9.354228 1.964873 28 6 0 1.264595 9.844094 0.671032 29 6 0 0.284931 10.642503 0.103248 30 6 0 -0.831515 10.958384 0.871059 31 6 0 -0.921439 10.467674 2.162817 32 1 0 4.075765 11.805690 5.894772 33 1 0 0.778509 12.534894 3.456748 34 1 0 0.975845 7.977029 5.303244 35 1 0 -2.195572 8.927436 4.118259 36 1 0 -2.751350 7.050643 8.937680 37 1 0 -1.057004 6.793770 10.479172 38 1 0 0.584501 5.767971 12.004333 39 1 0 3.171534 4.938086 8.668731 40 1 0 1.505968 5.947336 7.134324 41 1 0 1.965207 8.737783 2.372429 42 1 0 0.398067 11.004586 -0.911452 43 1 0 -1.631131 11.579067 0.484342 44 1 0 -0.934585 11.038105 4.903027 45 1 0 -0.171751 10.052253 6.171082 46 1 0 -0.414859 6.478788 3.655055 47 1 0 -2.190684 6.464228 3.610631 48 1 0 -1.282612 7.385439 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827373 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661097 4.226016 4.800151 0.000000 5 N 5.455175 3.839402 5.507793 2.827226 0.000000 6 N 5.986286 5.142290 6.079813 3.061830 1.348105 7 N 7.641776 5.256936 5.408985 4.439309 2.188829 8 N 2.555538 5.213777 7.459458 2.800421 4.383071 9 N 9.343930 12.639462 13.281374 9.058444 10.178733 10 C 7.259341 5.789164 5.979018 4.016502 2.082005 11 C 6.584714 3.952829 5.076399 3.765045 1.345234 12 C 4.072761 2.988175 5.802782 2.416311 1.449703 13 C 4.022295 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723106 3.831497 5.624926 2.927591 5.027262 16 C 1.734242 4.173364 7.185160 2.958233 4.271558 17 C 1.717015 6.252088 9.557054 5.015826 5.938764 18 C 2.539577 6.281789 8.832962 4.119064 5.354378 19 C 8.188858 11.525856 12.377446 8.029344 9.183774 20 C 3.984579 7.574919 9.556910 4.801913 6.066886 21 C 4.696789 8.644773 10.902458 6.119972 7.057063 22 C 6.071795 9.876911 11.717114 7.008689 7.967742 23 C 6.755483 10.156646 11.319570 6.809218 8.009528 24 C 6.293525 9.271213 10.032401 5.658087 7.154197 25 C 4.977553 7.949371 9.077940 4.520554 6.130626 26 C 5.240623 2.369373 3.620390 2.355542 2.962336 27 C 6.417442 3.621123 2.346331 2.650266 3.586675 28 C 7.575651 4.072362 1.343759 4.035953 4.584666 29 C 7.801420 3.615453 2.349474 4.946654 5.054654 30 C 6.868312 2.344365 3.607595 4.794837 4.630453 31 C 5.548489 1.353561 4.062746 3.678909 3.619711 32 H 8.064205 6.863285 6.602609 4.738598 3.123292 33 H 6.733501 3.333629 4.882841 4.252690 2.134318 34 H 4.167517 4.768584 5.749076 0.974407 3.205780 35 H 2.834131 2.249062 6.201937 3.358337 4.123153 36 H 2.452943 7.155180 10.634942 6.079569 6.864230 37 H 4.417863 8.635916 11.407959 6.615315 7.303360 38 H 6.771309 10.731430 12.759055 8.029166 8.816468 39 H 7.120638 9.729495 9.896707 5.847910 7.484393 40 H 4.918399 7.346381 8.080651 3.671967 5.632012 41 H 6.582738 4.511761 2.586023 2.262865 3.716891 42 H 8.833878 4.506055 2.588908 5.989595 6.017007 43 H 7.290973 2.556563 4.508561 5.760934 5.360595 44 H 4.095639 2.295632 6.137424 3.359446 2.079210 45 H 3.531162 3.836340 6.740428 2.706483 2.047882 46 H 4.207333 4.672719 5.545341 2.581724 5.135352 47 H 3.480931 4.401448 6.594063 3.918222 5.940726 48 H 4.619036 3.528786 4.881746 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439986 0.000000 9 N 9.221689 11.335908 7.628718 0.000000 10 C 1.319547 1.359518 5.765804 10.028844 0.000000 11 C 2.201706 1.320549 5.659896 11.372582 2.088753 12 C 2.435184 3.602513 3.347866 10.005275 3.474669 13 C 3.281583 4.363146 2.970030 10.017033 4.256037 14 C 4.614915 5.856614 2.477576 10.049218 5.711660 15 C 5.708347 6.852549 3.164758 10.351310 6.721960 16 C 4.746390 6.426387 1.301641 8.885747 6.005530 17 C 6.095580 8.072920 2.308068 7.753233 7.412724 18 C 5.300142 7.400032 1.381214 6.860128 6.607787 19 C 8.295151 10.461069 6.488172 1.157900 9.184220 20 C 5.688496 7.914058 2.466488 5.385959 6.922265 21 C 6.605530 8.850476 3.731732 4.830875 7.803738 22 C 7.327056 9.581313 4.877037 3.508207 8.423894 23 C 7.238112 9.459953 5.082548 2.596100 8.242260 24 C 6.410952 8.588776 4.250774 3.508679 7.410091 25 C 5.580246 7.773304 2.869358 4.832234 6.705462 26 C 3.969624 4.256904 4.434581 11.373160 4.567140 27 C 4.312674 4.309179 5.217366 11.586837 4.640881 28 C 5.377034 4.839426 6.565845 12.915728 5.455323 29 C 6.069546 5.299619 7.224101 13.979019 6.134908 30 C 5.831256 5.253280 6.684089 13.810295 6.078603 31 C 4.848593 4.749854 5.348263 12.569628 5.342715 32 H 2.099577 2.151986 6.398127 9.764642 1.080719 33 H 3.230004 2.150677 6.133198 12.301238 3.149908 34 H 3.211041 4.971264 1.980658 8.182127 4.332996 35 H 5.108512 6.102237 3.321219 10.943793 6.143109 36 H 6.971888 8.971972 3.350852 7.706127 8.278074 37 H 6.975645 9.170300 4.068837 5.637080 8.198681 38 H 8.161127 10.398752 5.836394 3.487354 9.230259 39 H 6.662891 8.734988 4.893381 3.488284 7.540992 40 H 5.157573 7.243220 2.520716 5.648094 6.253200 41 H 4.111628 4.389525 4.986049 10.810998 4.449072 42 H 7.006149 6.006458 8.299225 14.989423 6.942939 43 H 6.628010 5.931862 7.431491 14.702413 6.852210 44 H 3.263929 3.971581 4.035155 10.905876 4.128779 45 H 2.520534 4.196359 2.732936 9.136625 3.755407 46 H 5.582470 6.869946 2.968767 9.613739 6.583302 47 H 6.623252 7.853284 3.464876 10.531751 7.699151 48 H 6.029784 6.830697 4.169727 11.309428 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216150 4.762592 4.810857 3.914174 4.677961 18 C 6.679939 4.355458 4.268885 3.669824 4.344524 19 C 10.412398 8.933009 8.937476 8.922832 9.255393 20 C 7.406593 5.333719 5.287481 4.936684 5.475800 21 C 8.395589 6.366477 6.524376 6.143408 6.765577 22 C 9.282182 7.446369 7.594305 7.342914 7.879943 23 C 9.283176 7.636341 7.628856 7.537185 7.918827 24 C 8.400477 6.804211 6.608345 6.600206 6.859826 25 C 7.416316 5.607098 5.351330 5.237278 5.549148 26 C 3.205052 2.506499 1.523988 2.531164 3.006680 27 C 3.591343 3.568493 2.536906 3.623828 3.675711 28 C 4.220112 4.698523 3.806954 4.769013 4.684296 29 C 4.521517 5.054152 4.348048 5.121370 5.137966 30 C 4.215629 4.367803 3.843125 4.414513 4.680405 31 C 3.560059 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536846 4.810822 5.839700 34 H 4.344981 2.644026 1.931055 2.511133 3.073751 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138856 5.719253 5.868838 4.950112 5.679090 37 H 8.631088 6.513503 6.807167 6.304114 7.042805 38 H 10.121073 8.306015 8.554370 8.274369 8.861075 39 H 8.655280 7.268831 6.957648 7.080552 7.202562 40 H 6.862972 5.126712 4.639455 4.612938 4.771928 41 H 3.903427 3.820202 2.739498 3.875165 3.819334 42 H 5.345158 6.099150 5.430978 6.173194 6.107121 43 H 4.869476 5.044342 4.688180 5.085113 5.397606 44 H 2.736873 1.091228 2.188882 2.811073 4.234807 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000132 4.197924 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787987 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765081 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861041 6.236408 5.759130 10.320602 6.778020 27 C 4.886954 7.253012 6.586175 10.598134 7.418829 28 C 6.137007 8.538147 7.936203 11.945573 8.800207 29 C 6.574822 8.974277 8.560965 12.969357 9.574442 30 C 5.854366 8.178984 7.946971 12.751148 9.092723 31 C 4.506406 6.813605 6.585584 11.491132 7.752204 32 H 6.800953 8.037814 7.141588 9.013317 7.249228 33 H 5.688451 7.594464 7.199040 11.309673 8.077194 34 H 2.491258 4.247044 3.231132 7.128117 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735062 2.724641 4.588615 2.160761 38 H 6.861924 5.068608 4.649495 2.673397 3.405637 39 H 6.185285 5.879523 4.636443 2.673570 3.405780 40 H 3.776129 4.027196 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865978 6.985614 42 H 7.639988 10.041027 9.639103 13.994541 10.647897 43 H 6.488039 8.719376 8.630784 13.625215 9.850587 44 H 3.343503 5.070261 4.941665 9.816811 6.063082 45 H 2.571178 3.923014 3.505255 8.052814 4.428917 46 H 2.756833 4.791366 4.174459 8.554538 5.069091 47 H 2.695186 4.494775 4.396063 9.427272 5.581510 48 H 3.437663 5.711762 5.399374 10.229846 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038557 9.087110 9.049367 7.956398 6.741333 27 C 8.739956 9.658234 9.424156 8.217682 7.125127 28 C 10.121853 11.044154 10.792493 9.567722 8.495589 29 C 10.855163 11.876528 11.753644 10.587220 9.434975 30 C 10.305363 11.424067 11.462448 10.392178 9.154357 31 C 8.942306 10.082122 10.176089 9.154720 7.887645 32 H 8.048642 8.503698 8.213282 7.426123 6.909716 33 H 9.089054 10.063288 10.127689 9.232950 8.166677 34 H 5.156351 6.042677 5.873915 4.757736 3.575198 35 H 6.798052 8.069639 8.394676 7.545849 6.169767 36 H 2.924914 4.245386 5.261086 5.279709 4.283409 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328019 9.131643 8.763876 7.502315 6.510996 42 H 11.934491 12.946274 12.797305 11.611529 10.479486 43 H 11.013003 12.183755 12.307877 11.286777 10.016953 44 H 7.009474 8.170206 8.489754 7.732932 6.498152 45 H 5.364084 6.455513 6.741289 6.028890 4.846349 46 H 6.425904 7.411597 7.280952 6.125805 4.894372 47 H 6.780933 7.934573 8.076256 7.110964 5.798697 48 H 7.825977 8.926863 8.916396 7.805804 6.523927 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465457 6.248040 7.018916 7.073685 33 H 3.043388 3.535410 3.903447 3.882104 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287448 8.326985 9.605657 10.008379 9.166601 37 H 8.326562 9.166720 10.530617 11.147795 10.474287 38 H 10.060957 10.677081 12.063209 12.864161 12.365083 39 H 8.193268 8.272378 9.574368 10.688328 10.633535 40 H 5.931996 6.200002 7.550969 8.542340 8.354814 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347707 3.694708 4.801066 5.517387 5.290653 47 H 4.007777 4.731274 5.657180 5.990692 5.435994 48 H 2.667941 3.178249 3.939111 4.281680 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378857 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961659 4.921648 0.000000 35 H 2.796338 7.125308 4.721918 3.516439 0.000000 36 H 7.805347 8.858852 8.519244 5.287655 5.201736 37 H 9.092728 8.513600 9.254407 5.685315 6.805151 38 H 11.009564 9.271985 10.903673 7.066660 8.938746 39 H 9.468668 7.461666 9.518551 5.038127 8.088728 40 H 7.144344 6.516185 7.579557 2.784518 5.628413 41 H 3.371822 5.125760 4.123355 3.185477 4.516190 42 H 3.388289 7.777655 4.644109 6.937029 6.028226 43 H 2.134511 7.867196 3.944004 6.556891 4.533773 44 H 2.798984 5.164916 2.695698 3.630441 2.580866 45 H 4.098877 4.603508 3.799225 2.525208 3.094373 46 H 4.288893 7.318328 6.175748 2.625892 3.062902 47 H 4.442379 8.544993 6.759643 3.896205 2.514975 48 H 3.112244 7.776655 5.646723 3.726859 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304993 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294107 4.960019 4.302056 0.000000 40 H 4.753329 4.298055 4.959663 2.479334 0.000000 41 H 8.258019 8.867482 10.173481 7.452271 5.538334 42 H 11.070587 12.230884 13.938235 11.673664 9.567536 43 H 9.655073 11.096185 13.091526 11.582419 9.261752 44 H 5.956418 7.008763 8.972764 8.261415 6.070496 45 H 4.828877 5.473666 7.276936 6.600796 4.537942 46 H 5.804510 6.861497 8.438864 6.353970 4.009655 47 H 5.388476 6.969267 8.867957 7.527740 5.133111 48 H 6.710675 8.105674 9.918607 8.071409 5.681068 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523195 6.480484 6.127445 4.755514 4.377116 47 H 4.896288 6.911275 6.020661 4.916139 4.848291 48 H 3.518214 5.184319 4.622889 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994058429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000015 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3009 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2397 2201. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000067 -0.000003014 -0.000001342 2 9 -0.000000950 -0.000001344 -0.000000289 3 9 0.000001091 0.000003008 0.000000940 4 8 0.000000461 0.000000883 0.000000231 5 7 -0.000001961 0.000000811 0.000000811 6 7 -0.000002105 0.000001447 0.000001305 7 7 -0.000003102 0.000002257 0.000001772 8 7 0.000000638 -0.000000988 -0.000000413 9 7 0.000001282 0.000001212 0.000000158 10 6 -0.000002639 0.000002196 0.000001748 11 6 -0.000002614 0.000001303 0.000001287 12 6 -0.000001473 -0.000000332 0.000000269 13 6 -0.000000102 0.000000028 0.000000051 14 6 0.000000584 -0.000001145 -0.000000638 15 6 0.000001908 -0.000000875 -0.000000915 16 6 0.000000299 -0.000001508 -0.000000857 17 6 0.000000267 -0.000002724 -0.000001217 18 6 0.000000512 -0.000001612 -0.000000719 19 6 0.000001184 0.000000718 0.000000032 20 6 0.000000589 -0.000000948 -0.000000618 21 6 0.000000202 -0.000001475 -0.000000818 22 6 0.000000322 -0.000000916 -0.000000471 23 6 0.000000912 0.000000188 -0.000000246 24 6 0.000001370 0.000000708 -0.000000183 25 6 0.000001130 0.000000154 -0.000000223 26 6 0.000000007 0.000000399 0.000000170 27 6 0.000000574 0.000001536 0.000000447 28 6 0.000000552 0.000001921 0.000000695 29 6 0.000000138 0.000001247 0.000000476 30 6 -0.000000405 0.000000141 0.000000163 31 6 -0.000000578 -0.000000217 0.000000085 32 1 -0.000002860 0.000003007 0.000002100 33 1 -0.000002595 0.000000845 0.000001165 34 1 0.000000495 0.000000565 0.000000102 35 1 0.000000127 -0.000001770 -0.000000791 36 1 0.000000001 -0.000003408 -0.000001429 37 1 -0.000000303 -0.000002347 -0.000000886 38 1 0.000000025 -0.000001352 -0.000000560 39 1 0.000001855 0.000001550 0.000000133 40 1 0.000001554 0.000000536 -0.000000211 41 1 0.000000892 0.000002105 0.000000621 42 1 0.000000162 0.000001592 0.000000624 43 1 -0.000000805 -0.000000430 0.000000052 44 1 -0.000001901 -0.000000918 0.000000158 45 1 -0.000001511 -0.000000595 0.000000204 46 1 0.000002333 -0.000000190 -0.000000755 47 1 0.000002353 -0.000001649 -0.000001376 48 1 0.000002018 -0.000000602 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001285 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 0.000000046 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= -5.59D-11 DEPred=-5.02D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.94104841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67744 0.32256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 0.00000 -0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 -0.00000 0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 -0.00000 0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 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-3.13395 0.00000 -0.00000 0.00000 0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02590 D103 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.501905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963134 7.946478 6.664012 2 9 0 -2.012778 10.802646 2.890072 3 9 0 2.348972 9.531839 -0.058564 4 8 0 1.107075 8.410631 4.440552 5 7 0 1.134671 11.169468 5.058022 6 7 0 2.181915 10.899846 5.862989 7 7 0 2.704205 12.552607 4.414236 8 7 0 -0.482831 7.355927 6.490468 9 7 0 3.712415 4.226386 12.040534 10 6 0 3.095889 11.753407 5.441928 11 6 0 1.464759 12.150873 4.199220 12 6 0 -0.086655 10.392500 5.137517 13 6 0 -0.045099 9.172602 4.181971 14 6 0 -1.330104 8.307384 4.365559 15 6 0 -1.303052 7.078786 3.446439 16 6 0 -1.462957 7.860289 5.798197 17 6 0 -2.194791 7.255415 8.035223 18 6 0 -0.875937 7.013132 7.769418 19 6 0 2.938026 4.699539 11.321380 20 6 0 0.107560 6.424898 8.696865 21 6 0 -0.142917 6.372969 10.074331 22 6 0 0.779643 5.805076 10.938670 23 6 0 1.975817 5.286804 10.428244 24 6 0 2.242454 5.340891 9.055920 25 6 0 1.310284 5.907869 8.199588 26 6 0 0.060301 9.664762 2.743496 27 6 0 1.174482 9.354229 1.964873 28 6 0 1.264596 9.844096 0.671032 29 6 0 0.284932 10.642505 0.103248 30 6 0 -0.831516 10.958385 0.871060 31 6 0 -0.921439 10.467674 2.162817 32 1 0 4.075762 11.805692 5.894773 33 1 0 0.778503 12.534900 3.456756 34 1 0 0.975845 7.977028 5.303243 35 1 0 -2.195571 8.927431 4.118256 36 1 0 -2.751348 7.050648 8.937680 37 1 0 -1.056992 6.793794 10.479173 38 1 0 0.584512 5.767993 12.004335 39 1 0 3.171522 4.938061 8.668728 40 1 0 1.505957 5.947312 7.134321 41 1 0 1.965209 8.737785 2.372428 42 1 0 0.398067 11.004589 -0.911451 43 1 0 -1.631132 11.579067 0.484342 44 1 0 -0.934588 11.038102 4.903026 45 1 0 -0.171753 10.052250 6.171082 46 1 0 -0.414854 6.478786 3.655056 47 1 0 -2.190679 6.464224 3.610629 48 1 0 -1.282605 7.385435 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827370 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661096 4.226016 4.800152 0.000000 5 N 5.455170 3.839402 5.507795 2.827227 0.000000 6 N 5.986281 5.142289 6.079814 3.061829 1.348105 7 N 7.641770 5.256935 5.408989 4.439311 2.188829 8 N 2.555538 5.213777 7.459459 2.800421 4.383071 9 N 9.343930 12.639462 13.281377 9.058445 10.178734 10 C 7.259336 5.789162 5.979018 4.016501 2.082005 11 C 6.584708 3.952828 5.076405 3.765048 1.345234 12 C 4.072756 2.988174 5.802782 2.416311 1.449703 13 C 4.022293 2.863182 4.882905 1.405336 2.479274 14 C 2.842522 2.978161 5.882835 2.440517 3.840071 15 C 3.723109 3.831500 5.624926 2.927590 5.027263 16 C 1.734242 4.173364 7.185160 2.958233 4.271557 17 C 1.717015 6.252085 9.557054 5.015825 5.938759 18 C 2.539577 6.281787 8.832962 4.119064 5.354376 19 C 8.188858 11.525856 12.377448 8.029345 9.183775 20 C 3.984578 7.574918 9.556911 4.801913 6.066884 21 C 4.696789 8.644768 10.902455 6.119968 7.057053 22 C 6.071795 9.876906 11.717112 7.008686 7.967733 23 C 6.755483 10.156646 11.319571 6.809219 8.009528 24 C 6.293525 9.271216 10.032407 5.658092 7.154207 25 C 4.977552 7.949374 9.077946 4.520560 6.130636 26 C 5.240621 2.369373 3.620390 2.355542 2.962337 27 C 6.417441 3.621123 2.346331 2.650266 3.586677 28 C 7.575650 4.072362 1.343759 4.035953 4.584667 29 C 7.801418 3.615453 2.349474 4.946654 5.054655 30 C 6.868310 2.344365 3.607595 4.794837 4.630454 31 C 5.548487 1.353561 4.062746 3.678909 3.619712 32 H 8.064200 6.863283 6.602608 4.738597 3.123292 33 H 6.733495 3.333629 4.882850 4.252694 2.134318 34 H 4.167516 4.768583 5.749077 0.974407 3.205781 35 H 2.834131 2.249063 6.201935 3.358337 4.123154 36 H 2.452944 7.155176 10.634941 6.079568 6.864224 37 H 4.417863 8.635907 11.407953 6.615308 7.303341 38 H 6.771310 10.731423 12.759051 8.029161 8.816455 39 H 7.120637 9.729502 9.896717 5.847919 7.484410 40 H 4.918397 7.346388 8.080662 3.671980 5.632032 41 H 6.582737 4.511761 2.586023 2.262866 3.716893 42 H 8.833876 4.506055 2.588908 5.989595 6.017008 43 H 7.290971 2.556563 4.508561 5.760934 5.360595 44 H 4.095634 2.295631 6.137424 3.359446 2.079210 45 H 3.531156 3.836339 6.740428 2.706483 2.047882 46 H 4.207335 4.672722 5.545344 2.581724 5.135352 47 H 3.480936 4.401450 6.594063 3.918221 5.940726 48 H 4.619038 3.528790 4.881745 3.306437 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478165 6.439986 0.000000 9 N 9.221690 11.335911 7.628718 0.000000 10 C 1.319548 1.359518 5.765804 10.028846 0.000000 11 C 2.201706 1.320549 5.659897 11.372584 2.088753 12 C 2.435184 3.602513 3.347866 10.005275 3.474669 13 C 3.281583 4.363147 2.970030 10.017034 4.256037 14 C 4.614914 5.856615 2.477576 10.049218 5.711660 15 C 5.708346 6.852551 3.164757 10.351307 6.721959 16 C 4.746388 6.426386 1.301641 8.885747 6.005529 17 C 6.095575 8.072915 2.308068 7.753232 7.412719 18 C 5.300139 7.400030 1.381214 6.860128 6.607784 19 C 8.295152 10.461070 6.488172 1.157900 9.184221 20 C 5.688495 7.914057 2.466488 5.385959 6.922264 21 C 6.605518 8.850464 3.731731 4.830875 7.803726 22 C 7.327046 9.581303 4.877036 3.508207 8.423883 23 C 7.238113 9.459954 5.082548 2.596101 8.242260 24 C 6.410963 8.588788 4.250775 3.508679 7.410104 25 C 5.580258 7.773317 2.869359 4.832234 6.705474 26 C 3.969624 4.256906 4.434581 11.373160 4.567140 27 C 4.312675 4.309182 5.217367 11.586839 4.640881 28 C 5.377034 4.839430 6.565845 12.915729 5.455323 29 C 6.069546 5.299622 7.224101 13.979021 6.134908 30 C 5.831256 5.253281 6.684089 13.810296 6.078602 31 C 4.848592 4.749855 5.348263 12.569629 5.342715 32 H 2.099577 2.151986 6.398127 9.764644 1.080719 33 H 3.230004 2.150677 6.133199 12.301240 3.149908 34 H 3.211041 4.971266 1.980658 8.182128 4.332996 35 H 5.108512 6.102238 3.321219 10.943793 6.143110 36 H 6.971882 8.971965 3.350852 7.706126 8.278068 37 H 6.975625 9.170278 4.068835 5.637080 8.198660 38 H 8.161112 10.398735 5.836393 3.487354 9.230242 39 H 6.662910 8.735010 4.893382 3.488284 7.541014 40 H 5.157596 7.243244 2.520718 5.648094 6.253224 41 H 4.111628 4.389529 4.986049 10.811000 4.449072 42 H 7.006149 6.006461 8.299225 14.989425 6.942939 43 H 6.628009 5.931862 7.431491 14.702414 6.852210 44 H 3.263929 3.971581 4.035154 10.905876 4.128779 45 H 2.520535 4.196359 2.732935 9.136626 3.755408 46 H 5.582468 6.869948 2.968764 9.613735 6.583301 47 H 6.623251 7.853285 3.464875 10.531749 7.699150 48 H 6.029782 6.830699 4.169725 11.309425 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434828 2.956822 2.518864 1.506650 2.483361 17 C 7.216144 4.762587 4.810856 3.914174 4.677963 18 C 6.679936 4.355455 4.268885 3.669824 4.344523 19 C 10.412399 8.933010 8.937477 8.922832 9.255391 20 C 7.406592 5.333718 5.287481 4.936684 5.475799 21 C 8.395578 6.366468 6.524371 6.143407 6.765578 22 C 9.282172 7.446362 7.594302 7.342913 7.879942 23 C 9.283176 7.636341 7.628856 7.537185 7.918824 24 C 8.400488 6.804217 6.608349 6.600207 6.859823 25 C 7.416327 5.607105 5.351335 5.237279 5.549144 26 C 3.205056 2.506499 1.523988 2.531164 3.006681 27 C 3.591348 3.568494 2.536906 3.623828 3.675712 28 C 4.220117 4.698523 3.806954 4.769012 4.684297 29 C 4.521521 5.054152 4.348048 5.121370 5.137968 30 C 4.215632 4.367803 3.843125 4.414513 4.680407 31 C 3.560061 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181539 6.618160 7.567669 33 H 1.081516 2.857155 3.536850 4.810825 5.839705 34 H 4.344984 2.644027 1.931055 2.511133 3.073749 35 H 4.878027 2.762760 2.165340 1.093001 2.159957 36 H 8.138849 5.719248 5.868837 4.950112 5.679092 37 H 8.631069 6.513488 6.807159 6.304112 7.042806 38 H 10.121058 8.306004 8.554364 8.274367 8.861076 39 H 8.655299 7.268842 6.957656 7.080553 7.202557 40 H 6.862994 5.126727 4.639465 4.612940 4.771922 41 H 3.903433 3.820203 2.739498 3.875165 3.819333 42 H 5.345162 6.099150 5.430978 6.173194 6.107122 43 H 4.869478 5.044342 4.688180 5.085113 5.397609 44 H 2.736872 1.091228 2.188882 2.811072 4.234808 45 H 3.312194 1.091452 2.178620 2.765185 4.188676 46 H 6.000136 4.197923 2.769657 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169735 1.092029 48 H 5.787991 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715925 3.024377 2.501949 3.721252 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236407 5.759129 10.320602 6.778020 27 C 4.886954 7.253012 6.586175 10.598135 7.418830 28 C 6.137007 8.538146 7.936203 11.945575 8.800208 29 C 6.574822 8.974276 8.560965 12.969358 9.574442 30 C 5.854366 8.178982 7.946970 12.751149 9.092723 31 C 4.506405 6.813603 6.585583 11.491133 7.752204 32 H 6.800952 8.037809 7.141585 9.013318 7.249227 33 H 5.688451 7.594459 7.199038 11.309675 8.077193 34 H 2.491258 4.247043 3.231131 7.128118 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735064 2.724641 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776130 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865980 6.985615 42 H 7.639988 10.041026 9.639103 13.994542 10.647897 43 H 6.488038 8.719374 8.630782 13.625216 9.850586 44 H 3.343501 5.070256 4.941662 9.816812 6.063080 45 H 2.571176 3.923008 3.505252 8.052814 4.428915 46 H 2.756832 4.791367 4.174458 8.554534 5.069089 47 H 2.695187 4.494779 4.396063 9.427270 5.581510 48 H 3.437663 5.711764 5.399373 10.229843 6.521312 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038553 9.087107 9.049368 7.956402 6.741338 27 C 8.739952 9.658232 9.424157 8.217688 7.125133 28 C 10.121850 11.044151 10.792494 9.567727 8.495595 29 C 10.855159 11.876525 11.753645 10.587225 9.434980 30 C 10.305358 11.424063 11.462448 10.392182 9.154362 31 C 8.942301 10.082118 10.176089 9.154724 7.887649 32 H 8.048629 8.503687 8.213283 7.426137 6.909729 33 H 9.089043 10.063279 10.127690 9.232960 8.166688 34 H 5.156347 6.042674 5.873915 4.757741 3.575204 35 H 6.798051 8.069638 8.394676 7.545850 6.169768 36 H 2.924916 4.245387 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328016 9.131641 8.763878 7.502320 6.511002 42 H 11.934487 12.946271 12.797306 11.611534 10.479491 43 H 11.012998 12.183751 12.307877 11.286782 10.016957 44 H 7.009465 8.170199 8.489753 7.732938 6.498158 45 H 5.364075 6.455505 6.741288 6.028896 4.846356 46 H 6.425904 7.411596 7.280948 6.125800 4.894366 47 H 6.780936 7.934575 8.076254 7.110959 5.798691 48 H 7.825976 8.926862 8.916393 7.805800 6.523924 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535165 5.465457 6.248039 7.018915 7.073684 33 H 3.043394 3.535418 3.903456 3.882111 3.429779 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065674 36 H 7.287447 8.326985 9.605656 10.008378 9.166599 37 H 8.326554 9.166713 10.530610 11.147788 10.474278 38 H 10.060951 10.677077 12.063204 12.864155 12.365077 39 H 8.193276 8.272387 9.574377 10.688336 10.633543 40 H 5.932006 6.200013 7.550979 8.542349 8.354823 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347709 3.694710 4.801069 5.517390 5.290657 47 H 4.007777 4.731274 5.657180 5.990693 5.435996 48 H 2.667942 3.178248 3.939111 4.281682 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972794 4.165044 0.000000 34 H 4.434555 4.961659 4.921652 0.000000 35 H 2.796337 7.125308 4.721920 3.516439 0.000000 36 H 7.805345 8.858846 8.519237 5.287654 5.201736 37 H 9.092720 8.513578 9.254388 5.685308 6.805148 38 H 11.009558 9.271967 10.903659 7.066655 8.938744 39 H 9.468676 7.461690 9.518569 5.038135 8.088730 40 H 7.144352 6.516210 7.579577 2.784531 5.628416 41 H 3.371822 5.125759 4.123363 3.185478 4.516189 42 H 3.388289 7.777654 4.644116 6.937030 6.028225 43 H 2.134511 7.867195 3.944008 6.556891 4.533772 44 H 2.798983 5.164916 2.695697 3.630441 2.580867 45 H 4.098877 4.603509 3.799224 2.525208 3.094374 46 H 4.288896 7.318326 6.175754 2.625890 3.062902 47 H 4.442380 8.544992 6.759647 3.896203 2.514975 48 H 3.112246 7.776652 5.646730 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304998 0.000000 38 H 4.709303 2.464330 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867476 10.173476 7.452281 5.538346 42 H 11.070585 12.230876 13.938229 11.673673 9.567545 43 H 9.655071 11.096176 13.091520 11.582427 9.261760 44 H 5.956412 7.008748 8.972753 8.261425 6.070509 45 H 4.828871 5.473650 7.276925 6.600807 4.537957 46 H 5.804511 6.861498 8.438864 6.353962 4.009647 47 H 5.388480 6.969273 8.867961 7.527732 5.133101 48 H 6.710678 8.105675 9.918607 8.071403 5.681062 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523196 6.480488 6.127448 4.755515 4.377115 47 H 4.896287 6.911276 6.020663 4.916139 4.848290 48 H 3.518212 5.184321 4.622893 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993842679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000006 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2430 2174. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000054 -0.000003005 -0.000001298 2 9 -0.000001005 -0.000001358 -0.000000287 3 9 0.000001084 0.000003004 0.000000947 4 8 0.000000467 0.000000906 0.000000183 5 7 -0.000002118 0.000000901 0.000001010 6 7 -0.000002048 0.000001256 0.000001043 7 7 -0.000002991 0.000002229 0.000001767 8 7 0.000000600 -0.000000936 -0.000000503 9 7 0.000001300 0.000001202 0.000000169 10 6 -0.000002749 0.000002401 0.000001889 11 6 -0.000002536 0.000001094 0.000001160 12 6 -0.000001470 -0.000000232 0.000000367 13 6 -0.000000044 0.000000033 0.000000031 14 6 0.000000559 -0.000001125 -0.000000633 15 6 0.000001905 -0.000000871 -0.000000922 16 6 0.000000379 -0.000001601 -0.000000793 17 6 0.000000183 -0.000002759 -0.000001217 18 6 0.000000472 -0.000001556 -0.000000769 19 6 0.000000976 0.000000850 -0.000000158 20 6 0.000000604 -0.000000958 -0.000000628 21 6 0.000000186 -0.000001535 -0.000000671 22 6 0.000000433 -0.000001016 -0.000000530 23 6 0.000001013 0.000000129 -0.000000172 24 6 0.000001382 0.000000728 0.000000021 25 6 0.000001229 0.000000158 -0.000000268 26 6 0.000000039 0.000000432 0.000000219 27 6 0.000000545 0.000001532 0.000000482 28 6 0.000000575 0.000001925 0.000000649 29 6 0.000000114 0.000001240 0.000000487 30 6 -0.000000414 0.000000140 0.000000173 31 6 -0.000000487 -0.000000191 0.000000053 32 1 -0.000002870 0.000003009 0.000002100 33 1 -0.000002629 0.000000841 0.000001117 34 1 0.000000518 0.000000563 0.000000113 35 1 0.000000117 -0.000001766 -0.000000791 36 1 -0.000000001 -0.000003410 -0.000001433 37 1 -0.000000338 -0.000002381 -0.000000899 38 1 -0.000000011 -0.000001384 -0.000000597 39 1 0.000001849 0.000001613 0.000000123 40 1 0.000001567 0.000000588 -0.000000218 41 1 0.000000899 0.000002097 0.000000624 42 1 0.000000162 0.000001588 0.000000624 43 1 -0.000000801 -0.000000433 0.000000052 44 1 -0.000001886 -0.000000923 0.000000168 45 1 -0.000001511 -0.000000584 0.000000192 46 1 0.000002327 -0.000000184 -0.000000754 47 1 0.000002354 -0.000001650 -0.000001378 48 1 0.000002015 -0.000000602 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000046 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= 4.82D-11 DEPred=-8.50D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-4.30846255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.308278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.946466 6.664012 2 9 0 -2.012776 10.802654 2.890073 3 9 0 2.348967 9.531824 -0.058565 4 8 0 1.107071 8.410628 4.440552 5 7 0 1.134682 11.169464 5.058018 6 7 0 2.181924 10.899842 5.862987 7 7 0 2.704224 12.552589 4.414222 8 7 0 -0.482834 7.355935 6.490473 9 7 0 3.712423 4.226402 12.040535 10 6 0 3.095902 11.753396 5.441923 11 6 0 1.464777 12.150859 4.199207 12 6 0 -0.086649 10.392503 5.137519 13 6 0 -0.045101 9.172603 4.181973 14 6 0 -1.330110 8.307392 4.365564 15 6 0 -1.303070 7.078797 3.446441 16 6 0 -1.462962 7.860294 5.798201 17 6 0 -2.194798 7.255400 8.035221 18 6 0 -0.875941 7.013130 7.769419 19 6 0 2.938032 4.699552 11.321381 20 6 0 0.107558 6.424899 8.696867 21 6 0 -0.142937 6.372929 10.074327 22 6 0 0.779625 5.805040 10.938667 23 6 0 1.975821 5.286813 10.428245 24 6 0 2.242476 5.340941 9.055926 25 6 0 1.310303 5.907914 8.199594 26 6 0 0.060300 9.664762 2.743498 27 6 0 1.174478 9.354223 1.964873 28 6 0 1.264592 9.844088 0.671032 29 6 0 0.284931 10.642500 0.103248 30 6 0 -0.831514 10.958386 0.871060 31 6 0 -0.921438 10.467677 2.162818 32 1 0 4.075775 11.805679 5.894769 33 1 0 0.778523 12.534883 3.456739 34 1 0 0.975842 7.977028 5.303245 35 1 0 -2.195574 8.927446 4.118266 36 1 0 -2.751357 7.050625 8.937675 37 1 0 -1.057030 6.793718 10.479167 38 1 0 0.584479 5.767926 12.004327 39 1 0 3.171561 4.938145 8.668738 40 1 0 1.505992 5.947387 7.134331 41 1 0 1.965202 8.737776 2.372429 42 1 0 0.398067 11.004582 -0.911452 43 1 0 -1.631128 11.579070 0.484342 44 1 0 -0.934579 11.038109 4.903030 45 1 0 -0.171745 10.052255 6.171084 46 1 0 -0.414872 6.478793 3.655049 47 1 0 -2.190697 6.464237 3.610635 48 1 0 -1.282629 7.385448 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827383 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661100 4.226017 4.800150 0.000000 5 N 5.455190 3.839405 5.507792 2.827225 0.000000 6 N 5.986299 5.142293 6.079815 3.061832 1.348105 7 N 7.641791 5.256938 5.408979 4.439305 2.188829 8 N 2.555538 5.213778 7.459456 2.800419 4.383068 9 N 9.343931 12.639460 13.281368 9.058440 10.178723 10 C 7.259355 5.789166 5.979018 4.016502 2.082005 11 C 6.584729 3.952830 5.076392 3.765041 1.345234 12 C 4.072775 2.988177 5.802782 2.416311 1.449702 13 C 4.022300 2.863184 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440518 3.840071 15 C 3.723098 3.831493 5.624924 2.927594 5.027263 16 C 1.734242 4.173367 7.185160 2.958233 4.271561 17 C 1.717014 6.252095 9.557054 5.015828 5.938777 18 C 2.539577 6.281792 8.832960 4.119064 5.354383 19 C 8.188858 11.525854 12.377440 8.029340 9.183765 20 C 3.984579 7.574920 9.556907 4.801912 6.066886 21 C 4.696788 8.644783 10.902463 6.119980 7.057082 22 C 6.071794 9.876918 11.717118 7.008694 7.967756 23 C 6.755483 10.156646 11.319564 6.809215 8.009521 24 C 6.293527 9.271205 10.032387 5.658074 7.154171 25 C 4.977554 7.949362 9.077926 4.520540 6.130600 26 C 5.240628 2.369373 3.620390 2.355541 2.962336 27 C 6.417444 3.621123 2.346331 2.650265 3.586674 28 C 7.575654 4.072363 1.343759 4.035952 4.584665 29 C 7.801424 3.615453 2.349474 4.946653 5.054653 30 C 6.868318 2.344364 3.607595 4.794836 4.630454 31 C 5.548496 1.353561 4.062746 3.678909 3.619712 32 H 8.064218 6.863288 6.602611 4.738599 3.123292 33 H 6.733516 3.333629 4.882829 4.252683 2.134318 34 H 4.167519 4.768585 5.749075 0.974407 3.205778 35 H 2.834132 2.249062 6.201939 3.358338 4.123152 36 H 2.452943 7.155188 10.634942 6.079571 6.864246 37 H 4.417861 8.635935 11.407972 6.615331 7.303397 38 H 6.771308 10.731442 12.759064 8.029176 8.816493 39 H 7.120640 9.729481 9.896684 5.847890 7.484351 40 H 4.918402 7.346365 8.080628 3.671939 5.631965 41 H 6.582738 4.511761 2.586023 2.262863 3.716889 42 H 8.833882 4.506055 2.588908 5.989594 6.017006 43 H 7.290981 2.556563 4.508561 5.760934 5.360596 44 H 4.095655 2.295636 6.137425 3.359446 2.079210 45 H 3.531179 3.836343 6.740427 2.706482 2.047882 46 H 4.207327 4.672714 5.545334 2.581726 5.135351 47 H 3.480917 4.401446 6.594063 3.918223 5.940726 48 H 4.619028 3.528779 4.881747 3.306444 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478163 6.439981 0.000000 9 N 9.221677 11.335894 7.628718 0.000000 10 C 1.319548 1.359518 5.765801 10.028829 0.000000 11 C 2.201706 1.320549 5.659892 11.372570 2.088753 12 C 2.435184 3.602513 3.347864 10.005267 3.474669 13 C 3.281585 4.363144 2.970028 10.017029 4.256038 14 C 4.614916 5.856612 2.477576 10.049218 5.711661 15 C 5.708350 6.852547 3.164763 10.351318 6.721962 16 C 4.746393 6.426388 1.301641 8.885747 6.005532 17 C 6.095593 8.072934 2.308067 7.753233 7.412737 18 C 5.300146 7.400036 1.381214 6.860128 6.607791 19 C 8.295140 10.461056 6.488171 1.157901 9.184207 20 C 5.688495 7.914057 2.466488 5.385959 6.922264 21 C 6.605551 8.850498 3.731734 4.830875 7.803760 22 C 7.327071 9.581329 4.877038 3.508206 8.423910 23 C 7.238104 9.459944 5.082548 2.596100 8.242250 24 C 6.410921 8.588742 4.250773 3.508679 7.410056 25 C 5.580215 7.773272 2.869356 4.832234 6.705429 26 C 3.969626 4.256901 4.434580 11.373155 4.567141 27 C 4.312676 4.309174 5.217364 11.586832 4.640881 28 C 5.377036 4.839421 6.565843 12.915722 5.455324 29 C 6.069547 5.299615 7.224100 13.979014 6.134909 30 C 5.831258 5.253278 6.684088 13.810291 6.078604 31 C 4.848595 4.749853 5.348262 12.569625 5.342717 32 H 2.099577 2.151986 6.398124 9.764625 1.080719 33 H 3.230004 2.150677 6.133194 12.301227 3.149908 34 H 3.211041 4.971259 1.980657 8.182124 4.332994 35 H 5.108511 6.102235 3.321218 10.943792 6.143109 36 H 6.971903 8.971989 3.350852 7.706129 8.278090 37 H 6.975686 9.170342 4.068841 5.637079 8.198724 38 H 8.161155 10.398782 5.836396 3.487354 9.230289 39 H 6.662841 8.734933 4.893378 3.488284 7.540935 40 H 5.157519 7.243165 2.520712 5.648093 6.253143 41 H 4.111629 4.389518 4.986046 10.810992 4.449072 42 H 7.006151 6.006454 8.299223 14.989418 6.942940 43 H 6.628011 5.931861 7.431491 14.702410 6.852212 44 H 3.263928 3.971583 4.035152 10.905868 4.128779 45 H 2.520533 4.196359 2.732933 9.136617 3.755406 46 H 5.582473 6.869941 2.968775 9.613750 6.583303 47 H 6.623254 7.853282 3.464880 10.531759 7.699152 48 H 6.029789 6.830695 4.169732 11.309438 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755134 2.547508 1.559982 0.000000 15 C 5.826958 3.914086 2.550984 1.534590 0.000000 16 C 5.434831 2.956826 2.518865 1.506650 2.483361 17 C 7.216163 4.762603 4.810861 3.914174 4.677956 18 C 6.679943 4.355462 4.268886 3.669825 4.344525 19 C 10.412388 8.933003 8.937472 8.922832 9.255401 20 C 7.406592 5.333719 5.287480 4.936684 5.475804 21 C 8.395609 6.366492 6.524384 6.143411 6.765577 22 C 9.282196 7.446379 7.594311 7.342916 7.879945 23 C 9.283168 7.636337 7.628853 7.537186 7.918833 24 C 8.400448 6.804192 6.608333 6.600204 6.859837 25 C 7.416288 5.607078 5.351317 5.237276 5.549158 26 C 3.205047 2.506499 1.523989 2.531164 3.006679 27 C 3.591336 3.568493 2.536906 3.623828 3.675710 28 C 4.220106 4.698523 3.806954 4.769013 4.684294 29 C 4.521512 5.054152 4.348048 5.121370 5.137963 30 C 4.215627 4.367805 3.843125 4.414513 4.680401 31 C 3.560056 3.090528 2.553854 3.112223 3.643876 32 H 3.132314 4.460523 5.181541 6.618162 7.567674 33 H 1.081516 2.857155 3.536841 4.810819 5.839693 34 H 4.344976 2.644025 1.931055 2.511135 3.073757 35 H 4.878024 2.762758 2.165340 1.093001 2.159957 36 H 8.138873 5.719266 5.868843 4.950112 5.679084 37 H 8.631127 6.513532 6.807183 6.304119 7.042801 38 H 10.121100 8.306033 8.554380 8.274372 8.861075 39 H 8.655233 7.268801 6.957629 7.080549 7.202576 40 H 6.862923 5.126677 4.639431 4.612935 4.771944 41 H 3.903419 3.820201 2.739497 3.875165 3.819334 42 H 5.345153 6.099151 5.430978 6.173194 6.107117 43 H 4.869475 5.044344 4.688181 5.085113 5.397602 44 H 2.736875 1.091228 2.188882 2.811073 4.234807 45 H 3.312196 1.091452 2.178620 2.765186 4.188678 46 H 6.000126 4.197924 2.769656 2.164778 1.091979 47 H 6.785763 4.710591 3.502179 2.169735 1.092029 48 H 5.787983 4.239838 2.811938 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715927 3.024374 2.501949 3.721251 1.401016 22 C 5.973077 4.402355 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939271 3.765082 2.455089 2.421108 25 C 4.155656 3.758786 2.487211 3.722256 1.400410 26 C 3.861042 6.236411 5.759131 10.320598 6.778020 27 C 4.886954 7.253013 6.586174 10.598129 7.418827 28 C 6.137007 8.538148 7.936203 11.945568 8.800205 29 C 6.574823 8.974280 8.560966 12.969352 9.574440 30 C 5.854368 8.178988 7.946973 12.751145 9.092723 31 C 4.506407 6.813610 6.585586 11.491129 7.752205 32 H 6.800955 8.037827 7.141591 9.013302 7.249227 33 H 5.688452 7.594477 7.199043 11.309663 8.077193 34 H 2.491259 4.247046 3.231132 7.128114 3.831408 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818071 2.735057 2.724641 4.588614 2.160762 38 H 6.861925 5.068605 4.649495 2.673397 3.405637 39 H 6.185284 5.879526 4.636443 2.673570 3.405780 40 H 3.776127 4.027201 2.685656 4.597740 2.150616 41 H 4.925261 7.181244 6.338297 9.865972 6.985611 42 H 7.639989 10.041030 9.639104 13.994536 10.647896 43 H 6.488041 8.719382 8.630786 13.625212 9.850587 44 H 3.343506 5.070272 4.941668 9.816805 6.063082 45 H 2.571182 3.923028 3.505260 8.052807 4.428917 46 H 2.756834 4.791363 4.174463 8.554549 5.069098 47 H 2.695184 4.494766 4.396061 9.427279 5.581512 48 H 3.437663 5.711758 5.399375 10.229854 6.521318 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038565 9.087116 9.049365 7.956386 6.741321 27 C 8.739962 9.658239 9.424152 8.217669 7.125114 28 C 10.121860 11.044158 10.792489 9.567709 8.495576 29 C 10.855171 11.876533 11.753640 10.587208 9.434963 30 C 10.305371 11.424073 11.462445 10.392167 9.154347 31 C 8.942315 10.082128 10.176087 9.154710 7.887634 32 H 8.048665 8.503715 8.213271 7.426085 6.909681 33 H 9.089073 10.063301 10.127682 9.232923 8.166651 34 H 5.156358 6.042682 5.873912 4.757724 3.575184 35 H 6.798054 8.069640 8.394675 7.545846 6.169764 36 H 2.924911 4.245384 5.261087 5.279713 4.283414 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875672 3.392192 2.145393 1.083807 41 H 8.328025 9.131646 8.763871 7.502300 6.510981 42 H 11.934498 12.946279 12.797301 11.611516 10.479474 43 H 11.013012 12.183762 12.307875 11.286767 10.016943 44 H 7.009488 8.170215 8.489749 7.732914 6.498133 45 H 5.364101 6.455524 6.741283 6.028869 4.846327 46 H 6.425907 7.411602 7.280962 6.125820 4.894387 47 H 6.780927 7.934570 8.076262 7.110979 5.798711 48 H 7.825978 8.926867 8.916404 7.805816 6.523938 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465459 6.248042 7.018918 7.073687 33 H 3.043379 3.535399 3.903436 3.882094 3.429767 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742734 4.022001 4.969548 5.021423 4.065677 36 H 7.287452 8.326987 9.605659 10.008383 9.166606 37 H 8.326578 9.166734 10.530632 11.147811 10.474304 38 H 10.060967 10.677091 12.063218 12.864171 12.365094 39 H 8.193249 8.272357 9.574347 10.688308 10.633517 40 H 5.931974 6.199978 7.550946 8.542319 8.354795 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916488 4.968060 4.034075 45 H 3.457216 4.471216 5.688319 6.113557 5.417252 46 H 3.347702 3.694702 4.801059 5.517379 5.290646 47 H 4.007776 4.731274 5.657180 5.990691 5.435993 48 H 2.667941 3.178252 3.939112 4.281677 3.911746 31 32 33 34 35 31 C 0.000000 32 H 6.378859 0.000000 33 H 2.972784 4.165045 0.000000 34 H 4.434555 4.961658 4.921642 0.000000 35 H 2.796339 7.125308 4.721915 3.516439 0.000000 36 H 7.805353 8.858868 8.519261 5.287657 5.201736 37 H 9.092745 8.513644 9.254444 5.685328 6.805155 38 H 11.009575 9.272017 10.903698 7.066668 8.938748 39 H 9.468651 7.461604 9.518508 5.038109 8.088724 40 H 7.144325 6.516125 7.579512 2.784489 5.628409 41 H 3.371822 5.125761 4.123344 3.185476 4.516191 42 H 3.388288 7.777657 4.644100 6.937029 6.028228 43 H 2.134511 7.867198 3.944001 6.556891 4.533775 44 H 2.798987 5.164916 2.695702 3.630440 2.580865 45 H 4.098879 4.603507 3.799226 2.525206 3.094372 46 H 4.288887 7.318331 6.175738 2.625898 3.062902 47 H 4.442378 8.544995 6.759637 3.896208 2.514977 48 H 3.112239 7.776660 5.646715 3.726867 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304982 0.000000 38 H 4.709296 2.464328 0.000000 39 H 6.294113 4.960019 4.302056 0.000000 40 H 4.753336 4.298056 4.959663 2.479334 0.000000 41 H 8.258019 8.867494 10.173489 7.452249 5.538308 42 H 11.070590 12.230899 13.938245 11.673644 9.567515 43 H 9.655080 11.096202 13.091538 11.582402 9.261735 44 H 5.956431 7.008791 8.972780 8.261386 6.070465 45 H 4.828893 5.473698 7.276955 6.600765 4.537905 46 H 5.804506 6.861496 8.438867 6.353989 4.009677 47 H 5.388465 6.969253 8.867949 7.527761 5.133136 48 H 6.710669 8.105673 9.918609 8.071423 5.681083 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965339 4.505843 0.000000 45 H 4.552382 7.168956 6.066299 1.778141 0.000000 46 H 3.523190 6.480476 6.127437 4.755514 4.377118 47 H 4.896288 6.911274 6.020659 4.916139 4.848292 48 H 3.518219 5.184316 4.622882 4.442622 4.751846 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994293101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000013 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3124 1516. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 -0.000003055 -0.000001359 2 9 -0.000000898 -0.000001326 -0.000000218 3 9 0.000001189 0.000002991 0.000000866 4 8 0.000000459 0.000000723 0.000000353 5 7 -0.000001910 0.000000767 0.000000789 6 7 -0.000002181 0.000001681 0.000001479 7 7 -0.000002986 0.000002388 0.000001978 8 7 0.000000575 -0.000000913 -0.000000523 9 7 0.000001198 0.000001263 0.000000087 10 6 -0.000002599 0.000001992 0.000001460 11 6 -0.000002663 0.000001229 0.000001387 12 6 -0.000001497 -0.000000601 0.000000184 13 6 -0.000000257 0.000000251 -0.000000038 14 6 0.000000678 -0.000001156 -0.000000623 15 6 0.000001997 -0.000000806 -0.000000837 16 6 0.000000405 -0.000001559 -0.000000812 17 6 0.000000101 -0.000002702 -0.000001159 18 6 0.000000467 -0.000001597 -0.000000837 19 6 0.000001317 0.000000640 0.000000133 20 6 0.000000666 -0.000000995 -0.000000484 21 6 0.000000167 -0.000001477 -0.000000835 22 6 0.000000477 -0.000000982 -0.000000532 23 6 0.000000812 0.000000233 -0.000000202 24 6 0.000001369 0.000000690 -0.000000082 25 6 0.000001119 0.000000166 -0.000000285 26 6 -0.000000115 0.000000381 0.000000139 27 6 0.000000627 0.000001538 0.000000406 28 6 0.000000377 0.000001950 0.000000858 29 6 0.000000188 0.000001264 0.000000391 30 6 -0.000000366 0.000000123 0.000000168 31 6 -0.000000545 -0.000000302 0.000000161 32 1 -0.000002887 0.000003028 0.000002082 33 1 -0.000002624 0.000000884 0.000001099 34 1 0.000000481 0.000000595 0.000000042 35 1 0.000000116 -0.000001744 -0.000000828 36 1 0.000000058 -0.000003403 -0.000001429 37 1 -0.000000309 -0.000002326 -0.000000921 38 1 0.000000037 -0.000001360 -0.000000572 39 1 0.000001843 0.000001561 0.000000145 40 1 0.000001514 0.000000563 -0.000000220 41 1 0.000000887 0.000002126 0.000000597 42 1 0.000000149 0.000001589 0.000000640 43 1 -0.000000806 -0.000000433 0.000000051 44 1 -0.000001934 -0.000000852 0.000000068 45 1 -0.000001494 -0.000000564 0.000000219 46 1 0.000002308 -0.000000187 -0.000000772 47 1 0.000002312 -0.000001672 -0.000001377 48 1 0.000002025 -0.000000606 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003403 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000066 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.36D-12 DEPred=-1.31D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.16209781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 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0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 0.00000 0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 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0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.556138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963135 7.946469 6.664006 2 9 0 -2.012777 10.802648 2.890077 3 9 0 2.348971 9.531848 -0.058566 4 8 0 1.107076 8.410626 4.440548 5 7 0 1.134671 11.169464 5.058024 6 7 0 2.181918 10.899838 5.862986 7 7 0 2.704201 12.552611 4.414244 8 7 0 -0.482830 7.355924 6.490466 9 7 0 3.712414 4.226396 12.040541 10 6 0 3.095890 11.753402 5.441928 11 6 0 1.464755 12.150875 4.199228 12 6 0 -0.086655 10.392494 5.137518 13 6 0 -0.045098 9.172599 4.181969 14 6 0 -1.330102 8.307380 4.365556 15 6 0 -1.303049 7.078783 3.446435 16 6 0 -1.462956 7.860284 5.798193 17 6 0 -2.194792 7.255408 8.035218 18 6 0 -0.875937 7.013129 7.769415 19 6 0 2.938026 4.699546 11.321385 20 6 0 0.107560 6.424897 8.696865 21 6 0 -0.142911 6.372986 10.074332 22 6 0 0.779649 5.805095 10.938673 23 6 0 1.975816 5.286808 10.428247 24 6 0 2.242447 5.340878 9.055921 25 6 0 1.310277 5.907853 8.199587 26 6 0 0.060302 9.664762 2.743495 27 6 0 1.174482 9.354232 1.964870 28 6 0 1.264594 9.844103 0.671031 29 6 0 0.284930 10.642513 0.103250 30 6 0 -0.831517 10.958391 0.871064 31 6 0 -0.921439 10.467676 2.162820 32 1 0 4.075764 11.805686 5.894771 33 1 0 0.778496 12.534907 3.456768 34 1 0 0.975847 7.977024 5.303239 35 1 0 -2.195570 8.927427 4.118252 36 1 0 -2.751349 7.050640 8.937675 37 1 0 -1.056980 6.793824 10.479174 38 1 0 0.584523 5.768027 12.004339 39 1 0 3.171510 4.938036 8.668729 40 1 0 1.505945 5.947284 7.134319 41 1 0 1.965209 8.737786 2.372423 42 1 0 0.398065 11.004600 -0.911448 43 1 0 -1.631133 11.579074 0.484349 44 1 0 -0.934587 11.038097 4.903027 45 1 0 -0.171752 10.052244 6.171082 46 1 0 -0.414853 6.478781 3.655055 47 1 0 -2.190678 6.464222 3.610621 48 1 0 -1.282598 7.385432 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827367 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800153 0.000000 5 N 5.455171 3.839398 5.507795 2.827229 0.000000 6 N 5.986284 5.142286 6.079809 3.061828 1.348105 7 N 7.641771 5.256932 5.408995 4.439317 2.188829 8 N 2.555538 5.213775 7.459461 2.800422 4.383068 9 N 9.343930 12.639458 13.281385 9.058447 10.178728 10 C 7.259338 5.789159 5.979016 4.016503 2.082005 11 C 6.584708 3.952825 5.076411 3.765054 1.345234 12 C 4.072756 2.988171 5.802781 2.416311 1.449703 13 C 4.022293 2.863181 4.882905 1.405336 2.479274 14 C 2.842521 2.978161 5.882836 2.440516 3.840071 15 C 3.723107 3.831503 5.624927 2.927588 5.027262 16 C 1.734242 4.173362 7.185161 2.958233 4.271556 17 C 1.717015 6.252081 9.557055 5.015827 5.938758 18 C 2.539577 6.281783 8.832965 4.119065 5.354373 19 C 8.188857 11.525852 12.377456 8.029347 9.183769 20 C 3.984578 7.574914 9.556916 4.801915 6.066880 21 C 4.696790 8.644757 10.902454 6.119965 7.057037 22 C 6.071795 9.876896 11.717113 7.008683 7.967718 23 C 6.755482 10.156641 11.319578 6.809221 8.009523 24 C 6.293524 9.271218 10.032420 5.658099 7.154213 25 C 4.977551 7.949377 9.077958 4.520568 6.130645 26 C 5.240620 2.369372 3.620390 2.355542 2.962337 27 C 6.417441 3.621123 2.346331 2.650267 3.586677 28 C 7.575649 4.072362 1.343759 4.035954 4.584666 29 C 7.801416 3.615453 2.349474 4.946655 5.054653 30 C 6.868308 2.344365 3.607594 4.794837 4.630451 31 C 5.548485 1.353561 4.062747 3.678909 3.619710 32 H 8.064203 6.863279 6.602604 4.738597 3.123292 33 H 6.733494 3.333627 4.882861 4.252702 2.134318 34 H 4.167517 4.768582 5.749078 0.974407 3.205781 35 H 2.834131 2.249062 6.201934 3.358337 4.123155 36 H 2.452944 7.155173 10.634943 6.079569 6.864224 37 H 4.417864 8.635891 11.407946 6.615300 7.303317 38 H 6.771311 10.731410 12.759048 8.029155 8.816433 39 H 7.120636 9.729508 9.896735 5.847930 7.484424 40 H 4.918395 7.346397 8.080680 3.671996 5.632052 41 H 6.582738 4.511761 2.586023 2.262867 3.716894 42 H 8.833874 4.506055 2.588908 5.989596 6.017006 43 H 7.290968 2.556564 4.508560 5.760934 5.360593 44 H 4.095634 2.295626 6.137422 3.359446 2.079209 45 H 3.531158 3.836336 6.740428 2.706484 2.047882 46 H 4.207332 4.672727 5.545351 2.581723 5.135353 47 H 3.480935 4.401451 6.594063 3.918220 5.940726 48 H 4.619038 3.528796 4.881742 3.306430 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478163 6.439986 0.000000 9 N 9.221683 11.335906 7.628718 0.000000 10 C 1.319547 1.359518 5.765803 10.028840 0.000000 11 C 2.201706 1.320549 5.659896 11.372579 2.088753 12 C 2.435185 3.602513 3.347862 10.005270 3.474669 13 C 3.281581 4.363150 2.970030 10.017034 4.256037 14 C 4.614913 5.856616 2.477576 10.049219 5.711659 15 C 5.708342 6.852554 3.164758 10.351311 6.721958 16 C 4.746388 6.426387 1.301641 8.885747 6.005529 17 C 6.095577 8.072914 2.308068 7.753232 7.412720 18 C 5.300138 7.400028 1.381214 6.860128 6.607783 19 C 8.295146 10.461066 6.488172 1.157900 9.184216 20 C 5.688491 7.914055 2.466488 5.385958 6.922261 21 C 6.605502 8.850447 3.731729 4.830875 7.803709 22 C 7.327030 9.581286 4.877035 3.508206 8.423867 23 C 7.238107 9.459950 5.082548 2.596101 8.242256 24 C 6.410970 8.588799 4.250776 3.508679 7.410113 25 C 5.580267 7.773329 2.869361 4.832234 6.705486 26 C 3.969621 4.256909 4.434582 11.373162 4.567138 27 C 4.312671 4.309188 5.217369 11.586843 4.640879 28 C 5.377030 4.839434 6.565847 12.915735 5.455321 29 C 6.069541 5.299623 7.224102 13.979024 6.134904 30 C 5.831252 5.253281 6.684088 13.810296 6.078599 31 C 4.848589 4.749855 5.348262 12.569628 5.342712 32 H 2.099577 2.151986 6.398126 9.764638 1.080719 33 H 3.230004 2.150677 6.133199 12.301235 3.149908 34 H 3.211038 4.971269 1.980659 8.182130 4.332996 35 H 5.108513 6.102239 3.321219 10.943794 6.143110 36 H 6.971884 8.971964 3.350852 7.706125 8.278069 37 H 6.975601 9.170250 4.068832 5.637080 8.198634 38 H 8.161090 10.398710 5.836391 3.487354 9.230218 39 H 6.662925 8.735031 4.893385 3.488284 7.541033 40 H 5.157618 7.243271 2.520722 5.648095 6.253249 41 H 4.111625 4.389536 4.986052 10.811007 4.449072 42 H 7.006144 6.006463 8.299226 14.989429 6.942935 43 H 6.628005 5.931860 7.431490 14.702413 6.852206 44 H 3.263930 3.971578 4.035151 10.905870 4.128779 45 H 2.520536 4.196358 2.732931 9.136619 3.755408 46 H 5.582466 6.869954 2.968764 9.613737 6.583302 47 H 6.623249 7.853287 3.464879 10.531757 7.699150 48 H 6.029777 6.830700 4.169726 11.309427 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755139 2.547507 1.559982 0.000000 15 C 5.826968 3.914084 2.550983 1.534589 0.000000 16 C 5.434829 2.956821 2.518864 1.506650 2.483360 17 C 7.216142 4.762585 4.810856 3.914174 4.677962 18 C 6.679934 4.355452 4.268884 3.669824 4.344524 19 C 10.412395 8.933004 8.937477 8.922832 9.255394 20 C 7.406588 5.333713 5.287481 4.936684 5.475801 21 C 8.395561 6.366455 6.524365 6.143405 6.765581 22 C 9.282156 7.446349 7.594297 7.342912 7.879946 23 C 9.283172 7.636336 7.628856 7.537186 7.918827 24 C 8.400496 6.804221 6.608355 6.600209 6.859824 25 C 7.416338 5.607111 5.351342 5.237282 5.549144 26 C 3.205060 2.506498 1.523988 2.531163 3.006682 27 C 3.591354 3.568493 2.536906 3.623828 3.675712 28 C 4.220123 4.698522 3.806953 4.769012 4.684298 29 C 4.521524 5.054150 4.348047 5.121370 5.137970 30 C 4.215632 4.367801 3.843124 4.414513 4.680410 31 C 3.560061 3.090525 2.553852 3.112223 3.643884 32 H 3.132314 4.460524 5.181538 6.618159 7.567667 33 H 1.081516 2.857155 3.536854 4.810828 5.839711 34 H 4.344987 2.644025 1.931055 2.511132 3.073747 35 H 4.878028 2.762761 2.165340 1.093001 2.159957 36 H 8.138847 5.719247 5.868837 4.950113 5.679092 37 H 8.631042 6.513467 6.807148 6.304108 7.042809 38 H 10.121034 8.305987 8.554356 8.274365 8.861080 39 H 8.655317 7.268852 6.957665 7.080557 7.202557 40 H 6.863017 5.126742 4.639478 4.612945 4.771920 41 H 3.903440 3.820203 2.739499 3.875165 3.819333 42 H 5.345164 6.099149 5.430978 6.173194 6.107125 43 H 4.869476 5.044340 4.688179 5.085113 5.397612 44 H 2.736869 1.091228 2.188881 2.811072 4.234807 45 H 3.312193 1.091452 2.178620 2.765185 4.188675 46 H 6.000142 4.197924 2.769659 2.164779 1.091979 47 H 6.785770 4.710589 3.502179 2.169734 1.092029 48 H 5.787993 4.239836 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487210 3.722257 1.400410 26 C 3.861041 6.236406 5.759129 10.320603 6.778021 27 C 4.886955 7.253013 6.586176 10.598139 7.418832 28 C 6.137007 8.538146 7.936204 11.945580 8.800210 29 C 6.574822 8.974276 8.560965 12.969361 9.574443 30 C 5.854365 8.178980 7.946969 12.751149 9.092722 31 C 4.506404 6.813601 6.585581 11.491132 7.752202 32 H 6.800952 8.037812 7.141585 9.013313 7.249225 33 H 5.688452 7.594455 7.199035 11.309670 8.077189 34 H 2.491259 4.247045 3.231133 7.128119 3.831412 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735067 2.724640 4.588616 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027191 2.685653 4.597742 2.150615 41 H 4.925264 7.181247 6.338302 9.865986 6.985619 42 H 7.639988 10.041025 9.639103 13.994546 10.647899 43 H 6.488037 8.719371 8.630780 13.625215 9.850584 44 H 3.343501 5.070254 4.941659 9.816806 6.063076 45 H 2.571175 3.923007 3.505248 8.052808 4.428909 46 H 2.756830 4.791364 4.174457 8.554536 5.069089 47 H 2.695188 4.494781 4.396068 9.427278 5.581516 48 H 3.437663 5.711764 5.399374 10.229844 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038547 9.087102 9.049369 7.956409 6.741345 27 C 8.739949 9.658230 9.424161 8.217698 7.125143 28 C 10.121847 11.044149 10.792498 9.567737 8.495605 29 C 10.855155 11.876521 11.753647 10.587234 9.434989 30 C 10.305351 11.424057 11.462448 10.392189 9.154369 31 C 8.942293 10.082111 10.176088 9.154729 7.887655 32 H 8.048614 8.503671 8.213279 7.426147 6.909741 33 H 9.089027 10.063263 10.127686 9.232969 8.166698 34 H 5.156344 6.042672 5.873917 4.757747 3.575212 35 H 6.798048 8.069636 8.394676 7.545853 6.169771 36 H 2.924919 4.245388 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875589 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328016 9.131641 8.763884 7.502332 6.511014 42 H 11.934482 12.946267 12.797309 11.611543 10.479500 43 H 11.012989 12.183743 12.307875 11.286787 10.016963 44 H 7.009451 8.170186 8.489748 7.732941 6.498163 45 H 5.364059 6.455491 6.741282 6.028899 4.846361 46 H 6.425906 7.411598 7.280950 6.125799 4.894365 47 H 6.780946 7.934585 8.076261 7.110962 5.798693 48 H 7.825978 8.926864 8.916394 7.805800 6.523923 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535163 5.465454 6.248035 7.018910 7.073679 33 H 3.043402 3.535429 3.903466 3.882119 3.429783 34 H 3.199839 3.616748 5.002670 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065672 36 H 7.287447 8.326986 9.605656 10.008377 9.166597 37 H 8.326543 9.166705 10.530602 11.147777 10.474265 38 H 10.060944 10.677072 12.063199 12.864148 12.365067 39 H 8.193287 8.272402 9.574392 10.688350 10.633554 40 H 5.932020 6.200029 7.550996 8.542364 8.354836 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989529 4.916483 4.968055 4.034068 45 H 3.457216 4.471217 5.688319 6.113555 5.417249 46 H 3.347714 3.694716 4.801076 5.517398 5.290663 47 H 4.007776 4.731274 5.657180 5.990693 5.435996 48 H 2.667940 3.178245 3.939109 4.281683 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378853 0.000000 33 H 2.972797 4.165044 0.000000 34 H 4.434555 4.961658 4.921656 0.000000 35 H 2.796336 7.125308 4.721921 3.516439 0.000000 36 H 7.805343 8.858849 8.519233 5.287656 5.201736 37 H 9.092706 8.513553 9.254361 5.685301 6.805143 38 H 11.009547 9.271943 10.903635 7.066650 8.938741 39 H 9.468685 7.461711 9.518587 5.038145 8.088734 40 H 7.144364 6.516236 7.579600 2.784547 5.628421 41 H 3.371823 5.125757 4.123375 3.185480 4.516189 42 H 3.388289 7.777649 4.644123 6.937030 6.028223 43 H 2.134511 7.867190 3.944009 6.556891 4.533771 44 H 2.798980 5.164916 2.695692 3.630440 2.580868 45 H 4.098875 4.603510 3.799222 2.525207 3.094375 46 H 4.288902 7.318325 6.175764 2.625888 3.062902 47 H 4.442380 8.544991 6.759651 3.896204 2.514973 48 H 3.112250 7.776647 5.646736 3.726852 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305007 0.000000 38 H 4.709307 2.464330 0.000000 39 H 6.294099 4.960019 4.302056 0.000000 40 H 4.753319 4.298054 4.959663 2.479335 0.000000 41 H 8.258022 8.867470 10.173474 7.452297 5.538364 42 H 11.070584 12.230865 13.938222 11.673688 9.567560 43 H 9.655068 11.096161 13.091508 11.582437 9.261772 44 H 5.956411 7.008727 8.972735 8.261434 6.070522 45 H 4.828870 5.473626 7.276906 6.600815 4.537972 46 H 5.804508 6.861500 8.438867 6.353961 4.009642 47 H 5.388482 6.969284 8.867973 7.527733 5.133098 48 H 6.710678 8.105676 9.918609 8.071403 5.681060 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965333 4.505835 0.000000 45 H 4.552385 7.168954 6.066295 1.778141 0.000000 46 H 3.523201 6.480495 6.127455 4.755515 4.377114 47 H 4.896287 6.911276 6.020663 4.916138 4.848290 48 H 3.518207 5.184323 4.622898 4.442624 4.751843 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994276992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000029 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3118 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000179 -0.000003024 -0.000001113 2 9 -0.000001195 -0.000001314 -0.000000287 3 9 0.000000932 0.000003023 0.000001078 4 8 0.000000455 0.000001075 0.000000184 5 7 -0.000002191 0.000000658 0.000001225 6 7 -0.000002244 0.000001221 0.000000702 7 7 -0.000002806 0.000002062 0.000001507 8 7 0.000000683 -0.000000975 -0.000000625 9 7 0.000001312 0.000001196 0.000000154 10 6 -0.000002747 0.000002657 0.000002186 11 6 -0.000002631 0.000001106 0.000001211 12 6 -0.000001183 0.000000329 0.000000463 13 6 0.000000161 -0.000000386 0.000000143 14 6 0.000000403 -0.000001033 -0.000000748 15 6 0.000001760 -0.000000969 -0.000001028 16 6 0.000000630 -0.000001674 -0.000000568 17 6 0.000000084 -0.000002715 -0.000001132 18 6 0.000000435 -0.000001396 -0.000001128 19 6 0.000001002 0.000000825 -0.000000093 20 6 0.000000534 -0.000000962 -0.000000641 21 6 0.000000119 -0.000001546 -0.000000358 22 6 0.000000091 -0.000000884 -0.000000448 23 6 0.000001171 0.000000055 -0.000000193 24 6 0.000001410 0.000000783 -0.000000212 25 6 0.000001467 0.000000094 -0.000000413 26 6 0.000000034 0.000000563 0.000000194 27 6 0.000000370 0.000001525 0.000000679 28 6 0.000000890 0.000001927 0.000000213 29 6 -0.000000084 0.000001266 0.000000693 30 6 -0.000000480 0.000000123 0.000000265 31 6 -0.000000175 -0.000000230 -0.000000330 32 1 -0.000002843 0.000002981 0.000002121 33 1 -0.000002651 0.000000857 0.000001110 34 1 0.000000538 0.000000562 0.000000112 35 1 0.000000139 -0.000001834 -0.000000735 36 1 -0.000000047 -0.000003411 -0.000001450 37 1 -0.000000314 -0.000002438 -0.000000894 38 1 -0.000000054 -0.000001399 -0.000000566 39 1 0.000001906 0.000001616 0.000000094 40 1 0.000001599 0.000000594 -0.000000171 41 1 0.000000934 0.000002051 0.000000670 42 1 0.000000197 0.000001583 0.000000599 43 1 -0.000000782 -0.000000441 0.000000061 44 1 -0.000001859 -0.000001035 0.000000305 45 1 -0.000001586 -0.000000653 0.000000131 46 1 0.000002369 -0.000000187 -0.000000728 47 1 0.000002418 -0.000001624 -0.000001378 48 1 0.000002007 -0.000000604 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003411 RMS 0.000001296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000113 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.50D-11 DEPred=-2.56D-11 R= 5.87D-01 Trust test= 5.87D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.24987143D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35998 0.64002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 -0.00000 0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 0.00000 2.15260 A12 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93259 A19 1.91824 0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 -0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 -0.00000 -0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 0.00000 -0.00000 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D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.543461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963141 7.946465 6.664009 2 9 0 -2.012777 10.802652 2.890074 3 9 0 2.348967 9.531833 -0.058566 4 8 0 1.107072 8.410627 4.440550 5 7 0 1.134678 11.169462 5.058022 6 7 0 2.181920 10.899837 5.862991 7 7 0 2.704220 12.552592 4.414235 8 7 0 -0.482833 7.355932 6.490470 9 7 0 3.712422 4.226404 12.040537 10 6 0 3.095898 11.753392 5.441930 11 6 0 1.464772 12.150863 4.199218 12 6 0 -0.086652 10.392500 5.137518 13 6 0 -0.045100 9.172602 4.181971 14 6 0 -1.330108 8.307388 4.365560 15 6 0 -1.303063 7.078792 3.446438 16 6 0 -1.462960 7.860290 5.798197 17 6 0 -2.194796 7.255402 8.035219 18 6 0 -0.875939 7.013129 7.769417 19 6 0 2.938032 4.699554 11.321383 20 6 0 0.107559 6.424899 8.696865 21 6 0 -0.142927 6.372951 10.074328 22 6 0 0.779635 5.805062 10.938669 23 6 0 1.975820 5.286814 10.428245 24 6 0 2.242467 5.340920 9.055924 25 6 0 1.310294 5.907893 8.199591 26 6 0 0.060299 9.664762 2.743496 27 6 0 1.174478 9.354226 1.964871 28 6 0 1.264592 9.844093 0.671031 29 6 0 0.284930 10.642505 0.103248 30 6 0 -0.831516 10.958388 0.871061 31 6 0 -0.921439 10.467677 2.162818 32 1 0 4.075771 11.805674 5.894777 33 1 0 0.778519 12.534891 3.456752 34 1 0 0.975843 7.977027 5.303242 35 1 0 -2.195573 8.927439 4.118261 36 1 0 -2.751354 7.050629 8.937674 37 1 0 -1.057012 6.793757 10.479169 38 1 0 0.584496 5.767965 12.004331 39 1 0 3.171544 4.938108 8.668735 40 1 0 1.505975 5.947351 7.134326 41 1 0 1.965204 8.737779 2.372425 42 1 0 0.398065 11.004589 -0.911451 43 1 0 -1.631131 11.579073 0.484345 44 1 0 -0.934581 11.038106 4.903027 45 1 0 -0.171751 10.052250 6.171082 46 1 0 -0.414866 6.478789 3.655050 47 1 0 -2.190691 6.464232 3.610629 48 1 0 -1.282619 7.385443 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827378 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661099 4.226017 4.800151 0.000000 5 N 5.455183 3.839404 5.507795 2.827226 0.000000 6 N 5.986291 5.142292 6.079817 3.061830 1.348105 7 N 7.641784 5.256940 5.408987 4.439307 2.188829 8 N 2.555538 5.213776 7.459458 2.800420 4.383065 9 N 9.343930 12.639458 13.281373 9.058442 10.178719 10 C 7.259347 5.789166 5.979021 4.016500 2.082005 11 C 6.584722 3.952832 5.076401 3.765044 1.345234 12 C 4.072769 2.988174 5.802782 2.416311 1.449703 13 C 4.022298 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723101 3.831497 5.624925 2.927592 5.027263 16 C 1.734242 4.173365 7.185160 2.958233 4.271558 17 C 1.717015 6.252090 9.557054 5.015827 5.938768 18 C 2.539577 6.281789 8.832961 4.119064 5.354376 19 C 8.188858 11.525853 12.377445 8.029342 9.183762 20 C 3.984579 7.574917 9.556910 4.801912 6.066880 21 C 4.696789 8.644773 10.902459 6.119974 7.057062 22 C 6.071794 9.876910 11.717115 7.008689 7.967738 23 C 6.755483 10.156643 11.319569 6.809216 8.009517 24 C 6.293526 9.271209 10.032398 5.658082 7.154181 25 C 4.977553 7.949367 9.077937 4.520549 6.130612 26 C 5.240625 2.369373 3.620390 2.355542 2.962338 27 C 6.417443 3.621123 2.346331 2.650266 3.586677 28 C 7.575652 4.072362 1.343759 4.035953 4.584668 29 C 7.801421 3.615453 2.349474 4.946654 5.054656 30 C 6.868315 2.344365 3.607595 4.794837 4.630455 31 C 5.548493 1.353561 4.062746 3.678909 3.619713 32 H 8.064210 6.863287 6.602613 4.738596 3.123292 33 H 6.733511 3.333633 4.882840 4.252689 2.134318 34 H 4.167518 4.768583 5.749077 0.974407 3.205777 35 H 2.834132 2.249063 6.201937 3.358337 4.123154 36 H 2.452943 7.155183 10.634942 6.079570 6.864236 37 H 4.417862 8.635918 11.407962 6.615319 7.303364 38 H 6.771309 10.731430 12.759058 8.029168 8.816466 39 H 7.120638 9.729490 9.896702 5.847904 7.484373 40 H 4.918399 7.346376 8.080646 3.671959 5.631993 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833879 4.506055 2.588908 5.989595 6.017009 43 H 7.290977 2.556563 4.508561 5.760934 5.360597 44 H 4.095650 2.295632 6.137423 3.359446 2.079210 45 H 3.531170 3.836339 6.740428 2.706484 2.047882 46 H 4.207328 4.672719 5.545340 2.581725 5.135351 47 H 3.480923 4.401448 6.594063 3.918222 5.940726 48 H 4.619031 3.528785 4.881745 3.306439 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478158 6.439979 0.000000 9 N 9.221671 11.335888 7.628718 0.000000 10 C 1.319548 1.359518 5.765797 10.028821 0.000000 11 C 2.201706 1.320549 5.659891 11.372566 2.088753 12 C 2.435184 3.602513 3.347863 10.005267 3.474669 13 C 3.281583 4.363146 2.970028 10.017030 4.256037 14 C 4.614914 5.856614 2.477576 10.049219 5.711659 15 C 5.708346 6.852549 3.164762 10.351316 6.721959 16 C 4.746388 6.426386 1.301641 8.885747 6.005528 17 C 6.095582 8.072924 2.308068 7.753233 7.412726 18 C 5.300138 7.400029 1.381214 6.860128 6.607782 19 C 8.295134 10.461050 6.488172 1.157900 9.184199 20 C 5.688487 7.914050 2.466488 5.385959 6.922255 21 C 6.605526 8.850472 3.731732 4.830875 7.803733 22 C 7.327048 9.581306 4.877037 3.508206 8.423885 23 C 7.238097 9.459937 5.082548 2.596100 8.242242 24 C 6.410931 8.588754 4.250774 3.508679 7.410067 25 C 5.580227 7.773286 2.869358 4.832234 6.705441 26 C 3.969626 4.256906 4.434580 11.373157 4.567142 27 C 4.312678 4.309180 5.217366 11.586836 4.640883 28 C 5.377038 4.839429 6.565844 12.915726 5.455327 29 C 6.069549 5.299623 7.224100 13.979017 6.134912 30 C 5.831259 5.253284 6.684088 13.810292 6.078607 31 C 4.848595 4.749857 5.348262 12.569625 5.342718 32 H 2.099577 2.151986 6.398119 9.764616 1.080719 33 H 3.230004 2.150677 6.133195 12.301224 3.149908 34 H 3.211037 4.971259 1.980657 8.182125 4.332991 35 H 5.108511 6.102238 3.321219 10.943792 6.143109 36 H 6.971892 8.971978 3.350852 7.706127 8.278078 37 H 6.975648 9.170303 4.068838 5.637080 8.198684 38 H 8.161123 10.398748 5.836394 3.487354 9.230254 39 H 6.662864 8.734960 4.893381 3.488284 7.540960 40 H 5.157549 7.243196 2.520716 5.648094 6.253173 41 H 4.111630 4.389525 4.986048 10.810997 4.449073 42 H 7.006153 6.006463 8.299224 14.989421 6.942944 43 H 6.628012 5.931866 7.431490 14.702410 6.852215 44 H 3.263928 3.971581 4.035153 10.905868 4.128779 45 H 2.520534 4.196359 2.732931 9.136617 3.755407 46 H 5.582469 6.869944 2.968771 9.613747 6.583301 47 H 6.623251 7.853284 3.464880 10.531760 7.699150 48 H 6.029785 6.830698 4.169730 11.309435 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534589 0.000000 16 C 5.434830 2.956824 2.518864 1.506650 2.483361 17 C 7.216154 4.762597 4.810859 3.914174 4.677959 18 C 6.679937 4.355458 4.268885 3.669825 4.344525 19 C 10.412384 8.933002 8.937473 8.922832 9.255399 20 C 7.406586 5.333716 5.287480 4.936684 5.475803 21 C 8.395587 6.366477 6.524376 6.143409 6.765579 22 C 9.282176 7.446367 7.594305 7.342915 7.879946 23 C 9.283163 7.636335 7.628854 7.537186 7.918832 24 C 8.400460 6.804201 6.608340 6.600206 6.859833 25 C 7.416301 5.607089 5.351326 5.237279 5.549154 26 C 3.205054 2.506499 1.523989 2.531164 3.006680 27 C 3.591344 3.568494 2.536906 3.623828 3.675711 28 C 4.220114 4.698523 3.806954 4.769012 4.684296 29 C 4.521520 5.054152 4.348048 5.121370 5.137965 30 C 4.215633 4.367803 3.843125 4.414513 4.680405 31 C 3.560062 3.090527 2.553853 3.112223 3.643879 32 H 3.132314 4.460523 5.181540 6.618159 7.567670 33 H 1.081516 2.857155 3.536847 4.810824 5.839701 34 H 4.344978 2.644025 1.931055 2.511134 3.073753 35 H 4.878027 2.762759 2.165340 1.093001 2.159957 36 H 8.138862 5.719259 5.868841 4.950112 5.679086 37 H 8.631093 6.513507 6.807170 6.304115 7.042804 38 H 10.121070 8.306015 8.554371 8.274370 8.861077 39 H 8.655257 7.268818 6.957642 7.080552 7.202570 40 H 6.862953 5.126700 4.639448 4.612939 4.771936 41 H 3.903427 3.820202 2.739498 3.875165 3.819333 42 H 5.345161 6.099150 5.430978 6.173194 6.107120 43 H 4.869480 5.044342 4.688180 5.085113 5.397606 44 H 2.736873 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188676 46 H 6.000132 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765082 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861041 6.236410 5.759130 10.320599 6.778020 27 C 4.886954 7.253013 6.586175 10.598132 7.418829 28 C 6.137007 8.538147 7.936203 11.945572 8.800206 29 C 6.574823 8.974279 8.560965 12.969355 9.574441 30 C 5.854367 8.178985 7.946971 12.751146 9.092722 31 C 4.506406 6.813607 6.585584 11.491129 7.752204 32 H 6.800951 8.037815 7.141582 9.013293 7.249217 33 H 5.688453 7.594470 7.199039 11.309661 8.077189 34 H 2.491258 4.247045 3.231131 7.128115 3.831409 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735061 2.724641 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185285 5.879524 4.636443 2.673570 3.405780 40 H 3.776129 4.027197 2.685655 4.597741 2.150615 41 H 4.925262 7.181245 6.338298 9.865976 6.985613 42 H 7.639988 10.041028 9.639103 13.994539 10.647897 43 H 6.488040 8.719378 8.630784 13.625212 9.850586 44 H 3.343506 5.070268 4.941666 9.816805 6.063080 45 H 2.571178 3.923019 3.505255 8.052807 4.428913 46 H 2.756833 4.791363 4.174461 8.554546 5.069096 47 H 2.695186 4.494771 4.396064 9.427280 5.581514 48 H 3.437663 5.711760 5.399375 10.229852 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038558 9.087110 9.049366 7.956394 6.741329 27 C 8.739957 9.658235 9.424155 8.217679 7.125124 28 C 10.121855 11.044154 10.792492 9.567719 8.495586 29 C 10.855164 11.876528 11.753642 10.587217 9.434972 30 C 10.305363 11.424067 11.462446 10.392175 9.154354 31 C 8.942307 10.082122 10.176086 9.154717 7.887641 32 H 8.048636 8.503687 8.213261 7.426096 6.909692 33 H 9.089053 10.063284 10.127679 9.232935 8.166665 34 H 5.156352 6.042678 5.873913 4.757732 3.575193 35 H 6.798051 8.069638 8.394676 7.545849 6.169767 36 H 2.924914 4.245385 5.261086 5.279710 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328021 9.131644 8.763875 7.502311 6.510992 42 H 11.934492 12.946274 12.797304 11.611526 10.479483 43 H 11.013003 12.183754 12.307874 11.286774 10.016950 44 H 7.009475 8.170205 8.489749 7.732924 6.498145 45 H 5.364085 6.455511 6.741282 6.028880 4.846339 46 H 6.425907 7.411601 7.280958 6.125814 4.894380 47 H 6.780935 7.934577 8.076263 7.110974 5.798706 48 H 7.825979 8.926866 8.916401 7.805811 6.523933 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465460 6.248044 7.018921 7.073689 33 H 3.043389 3.535410 3.903448 3.882106 3.429777 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287450 8.326986 9.605658 10.008381 9.166603 37 H 8.326565 9.166723 10.530620 11.147798 10.474289 38 H 10.060958 10.677083 12.063211 12.864162 12.365083 39 H 8.193262 8.272373 9.574363 10.688323 10.633530 40 H 5.931991 6.199996 7.550964 8.542335 8.354810 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347706 3.694707 4.801065 5.517386 5.290652 47 H 4.007776 4.731274 5.657180 5.990692 5.435994 48 H 2.667941 3.178249 3.939111 4.281679 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378860 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961654 4.921645 0.000000 35 H 2.796338 7.125308 4.721921 3.516439 0.000000 36 H 7.805349 8.858855 8.519252 5.287656 5.201736 37 H 9.092731 8.513602 9.254411 5.685318 6.805150 38 H 11.009564 9.271978 10.903671 7.066661 8.938745 39 H 9.468663 7.461630 9.518532 5.038121 8.088728 40 H 7.144339 6.516155 7.579541 2.784509 5.628413 41 H 3.371822 5.125761 4.123353 3.185478 4.516190 42 H 3.388289 7.777660 4.644111 6.937029 6.028227 43 H 2.134511 7.867201 3.944009 6.556891 4.533774 44 H 2.798983 5.164916 2.695699 3.630440 2.580867 45 H 4.098877 4.603508 3.799225 2.525207 3.094371 46 H 4.288893 7.318326 6.175748 2.625895 3.062902 47 H 4.442379 8.544992 6.759645 3.896206 2.514975 48 H 3.112243 7.776655 5.646725 3.726862 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304991 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753330 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867485 10.173483 7.452266 5.538328 42 H 11.070588 12.230886 13.938236 11.673660 9.567532 43 H 9.655076 11.096187 13.091526 11.582415 9.261748 44 H 5.956426 7.008769 8.972764 8.261404 6.070486 45 H 4.828883 5.473671 7.276936 6.600783 4.537930 46 H 5.804507 6.861498 8.438868 6.353980 4.009666 47 H 5.388471 6.969265 8.867959 7.527752 5.133123 48 H 6.710672 8.105674 9.918609 8.071417 5.681075 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965335 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523194 6.480483 6.127444 4.755515 4.377116 47 H 4.896287 6.911274 6.020661 4.916140 4.848290 48 H 3.518214 5.184319 4.622888 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994881083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000017 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3122 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2924 2750. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000078 -0.000003003 -0.000001339 2 9 -0.000000963 -0.000001354 -0.000000296 3 9 0.000001101 0.000003008 0.000000930 4 8 0.000000440 0.000000902 0.000000216 5 7 -0.000002033 0.000000888 0.000000922 6 7 -0.000002047 0.000001325 0.000001141 7 7 -0.000003048 0.000002265 0.000001785 8 7 0.000000573 -0.000000968 -0.000000454 9 7 0.000001293 0.000001200 0.000000170 10 6 -0.000002702 0.000002295 0.000001846 11 6 -0.000002603 0.000001179 0.000001202 12 6 -0.000001469 -0.000000306 0.000000315 13 6 -0.000000090 0.000000048 0.000000017 14 6 0.000000586 -0.000001126 -0.000000627 15 6 0.000001906 -0.000000878 -0.000000924 16 6 0.000000343 -0.000001546 -0.000000851 17 6 0.000000258 -0.000002750 -0.000001197 18 6 0.000000504 -0.000001594 -0.000000716 19 6 0.000001155 0.000000744 -0.000000003 20 6 0.000000590 -0.000000956 -0.000000597 21 6 0.000000212 -0.000001488 -0.000000798 22 6 0.000000329 -0.000000924 -0.000000488 23 6 0.000000913 0.000000183 -0.000000231 24 6 0.000001366 0.000000711 -0.000000165 25 6 0.000001141 0.000000152 -0.000000228 26 6 0.000000064 0.000000402 0.000000183 27 6 0.000000541 0.000001544 0.000000466 28 6 0.000000559 0.000001901 0.000000725 29 6 0.000000149 0.000001248 0.000000450 30 6 -0.000000429 0.000000155 0.000000156 31 6 -0.000000546 -0.000000227 0.000000129 32 1 -0.000002870 0.000003009 0.000002096 33 1 -0.000002606 0.000000848 0.000001150 34 1 0.000000517 0.000000558 0.000000107 35 1 0.000000126 -0.000001774 -0.000000790 36 1 0.000000008 -0.000003408 -0.000001428 37 1 -0.000000307 -0.000002346 -0.000000888 38 1 0.000000021 -0.000001354 -0.000000567 39 1 0.000001856 0.000001556 0.000000130 40 1 0.000001556 0.000000545 -0.000000216 41 1 0.000000885 0.000002113 0.000000613 42 1 0.000000162 0.000001594 0.000000615 43 1 -0.000000813 -0.000000425 0.000000048 44 1 -0.000001890 -0.000000925 0.000000163 45 1 -0.000001514 -0.000000579 0.000000200 46 1 0.000002326 -0.000000185 -0.000000758 47 1 0.000002357 -0.000001650 -0.000001379 48 1 0.000002018 -0.000000608 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001285 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 0.000000037 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= 2.73D-12 DEPred=-4.54D-11 R=-6.01D-02 Trust test=-6.01D-02 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.51590539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114437D-03 Skip linear search -- no minimum in search direction. 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 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 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 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.558115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.946474 6.664008 2 9 0 -2.012777 10.802644 2.890077 3 9 0 2.348974 9.531851 -0.058563 4 8 0 1.107079 8.410628 4.440550 5 7 0 1.134669 11.169469 5.058020 6 7 0 2.181920 10.899845 5.862977 7 7 0 2.704190 12.552622 4.414235 8 7 0 -0.482829 7.355921 6.490467 9 7 0 3.712409 4.226385 12.040541 10 6 0 3.095886 11.753415 5.441918 11 6 0 1.464745 12.150880 4.199222 12 6 0 -0.086654 10.392494 5.137519 13 6 0 -0.045096 9.172599 4.181971 14 6 0 -1.330099 8.307378 4.365556 15 6 0 -1.303044 7.078782 3.446436 16 6 0 -1.462955 7.860283 5.798194 17 6 0 -2.194791 7.255412 8.035220 18 6 0 -0.875936 7.013128 7.769416 19 6 0 2.938022 4.699537 11.321385 20 6 0 0.107559 6.424894 8.696865 21 6 0 -0.142907 6.372993 10.074333 22 6 0 0.779652 5.805100 10.938675 23 6 0 1.975813 5.286802 10.428247 24 6 0 2.242439 5.340861 9.055920 25 6 0 1.310270 5.907839 8.199586 26 6 0 0.060304 9.664763 2.743497 27 6 0 1.174485 9.354234 1.964873 28 6 0 1.264597 9.844105 0.671034 29 6 0 0.284932 10.642514 0.103252 30 6 0 -0.831515 10.958390 0.871065 31 6 0 -0.921437 10.467675 2.162821 32 1 0 4.075761 11.805703 5.894757 33 1 0 0.778482 12.534909 3.456766 34 1 0 0.975850 7.977024 5.303240 35 1 0 -2.195567 8.927424 4.118251 36 1 0 -2.751347 7.050645 8.937677 37 1 0 -1.056972 6.793840 10.479177 38 1 0 0.584529 5.768040 12.004342 39 1 0 3.171498 4.938010 8.668727 40 1 0 1.505935 5.947262 7.134317 41 1 0 1.965213 8.737790 2.372426 42 1 0 0.398067 11.004601 -0.911446 43 1 0 -1.631133 11.579072 0.484350 44 1 0 -0.934589 11.038094 4.903031 45 1 0 -0.171747 10.052244 6.171084 46 1 0 -0.414847 6.478781 3.655057 47 1 0 -2.190672 6.464220 3.610621 48 1 0 -1.282591 7.385430 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827363 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661097 4.226016 4.800153 0.000000 5 N 5.455168 3.839395 5.507791 2.827230 0.000000 6 N 5.986286 5.142282 6.079799 3.061827 1.348105 7 N 7.641768 5.256925 5.408988 4.439320 2.188828 8 N 2.555538 5.213775 7.459462 2.800424 4.383075 9 N 9.343930 12.639459 13.281387 9.058449 10.178740 10 C 7.259339 5.789153 5.979007 4.016506 2.082005 11 C 6.584702 3.952817 5.076408 3.765057 1.345234 12 C 4.072752 2.988172 5.802781 2.416311 1.449703 13 C 4.022291 2.863181 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882835 2.440517 3.840071 15 C 3.723111 3.831502 5.624928 2.927587 5.027262 16 C 1.734242 4.173360 7.185162 2.958235 4.271559 17 C 1.717015 6.252078 9.557055 5.015827 5.938759 18 C 2.539577 6.281782 8.832965 4.119066 5.354378 19 C 8.188857 11.525853 12.377458 8.029349 9.183781 20 C 3.984578 7.574913 9.556917 4.801916 6.066888 21 C 4.696790 8.644754 10.902452 6.119963 7.057037 22 C 6.071795 9.876894 11.717111 7.008682 7.967721 23 C 6.755482 10.156642 11.319580 6.809222 8.009534 24 C 6.293523 9.271222 10.032425 5.658105 7.154231 25 C 4.977550 7.949381 9.077963 4.520575 6.130662 26 C 5.240619 2.369372 3.620390 2.355542 2.962333 27 C 6.417440 3.621123 2.346331 2.650267 3.586673 28 C 7.575648 4.072362 1.343759 4.035953 4.584662 29 C 7.801415 3.615453 2.349474 4.946655 5.054648 30 C 6.868305 2.344365 3.607594 4.794837 4.630446 31 C 5.548482 1.353561 4.062747 3.678909 3.619705 32 H 8.064206 6.863274 6.602592 4.738600 3.123291 33 H 6.733485 3.333618 4.882862 4.252705 2.134318 34 H 4.167518 4.768582 5.749078 0.974407 3.205785 35 H 2.834130 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155170 10.634943 6.079570 6.864224 37 H 4.417864 8.635885 11.407942 6.615295 7.303310 38 H 6.771311 10.731406 12.759045 8.029152 8.816432 39 H 7.120635 9.729514 9.896743 5.847938 7.484447 40 H 4.918394 7.346403 8.080688 3.672008 5.632077 41 H 6.582738 4.511761 2.586023 2.262866 3.716891 42 H 8.833872 4.506055 2.588907 5.989596 6.017001 43 H 7.290965 2.556564 4.508561 5.760934 5.360587 44 H 4.095624 2.295629 6.137425 3.359446 2.079209 45 H 3.531157 3.836339 6.740427 2.706482 2.047883 46 H 4.207335 4.672726 5.545352 2.581723 5.135354 47 H 3.480940 4.401449 6.594063 3.918220 5.940726 48 H 4.619042 3.528796 4.881742 3.306430 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439995 0.000000 9 N 9.221701 11.335928 7.628718 0.000000 10 C 1.319547 1.359518 5.765814 10.028864 0.000000 11 C 2.201706 1.320549 5.659901 11.372594 2.088753 12 C 2.435184 3.602513 3.347865 10.005273 3.474669 13 C 3.281579 4.363149 2.970031 10.017035 4.256036 14 C 4.614914 5.856616 2.477576 10.049218 5.711661 15 C 5.708342 6.852553 3.164756 10.351307 6.721959 16 C 4.746393 6.426389 1.301641 8.885747 6.005534 17 C 6.095583 8.072916 2.308068 7.753232 7.412726 18 C 5.300148 7.400036 1.381214 6.860128 6.607794 19 C 8.295163 10.461087 6.488171 1.157900 9.184239 20 C 5.688505 7.914067 2.466488 5.385958 6.922277 21 C 6.605508 8.850452 3.731728 4.830876 7.803717 22 C 7.327039 9.581295 4.877034 3.508206 8.423879 23 C 7.238123 9.459969 5.082548 2.596101 8.242277 24 C 6.410994 8.588827 4.250777 3.508680 7.410144 25 C 5.580291 7.773354 2.869362 4.832234 6.705514 26 C 3.969614 4.256904 4.434583 11.373163 4.567133 27 C 4.312662 4.309183 5.217370 11.586845 4.640872 28 C 5.377020 4.839426 6.565848 12.915737 5.455311 29 C 6.069532 5.299613 7.224103 13.979026 6.134894 30 C 5.831244 5.253269 6.684089 13.810298 6.078589 31 C 4.848582 4.749846 5.348262 12.569629 5.342704 32 H 2.099577 2.151986 6.398139 9.764668 1.080719 33 H 3.230004 2.150677 6.133202 12.301248 3.149908 34 H 3.211042 4.971276 1.980662 8.182131 4.333003 35 H 5.108513 6.102236 3.321220 10.943794 6.143109 36 H 6.971890 8.971966 3.350852 7.706124 8.278075 37 H 6.975600 9.170246 4.068830 5.637081 8.198633 38 H 8.161094 10.398714 5.836390 3.487354 9.230224 39 H 6.662955 8.735067 4.893385 3.488284 7.541072 40 H 5.157649 7.243304 2.520723 5.648095 6.253286 41 H 4.111617 4.389534 4.986054 10.811009 4.449067 42 H 7.006134 6.006451 8.299226 14.989431 6.942924 43 H 6.627998 5.931848 7.431490 14.702414 6.852195 44 H 3.263930 3.971578 4.035150 10.905871 4.128779 45 H 2.520537 4.196358 2.732935 9.136620 3.755409 46 H 5.582466 6.869956 2.968761 9.613733 6.583304 47 H 6.623250 7.853286 3.464876 10.531753 7.699151 48 H 6.029774 6.830697 4.169724 11.309423 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550983 1.534589 0.000000 16 C 5.434829 2.956821 2.518864 1.506650 2.483361 17 C 7.216141 4.762583 4.810855 3.914174 4.677964 18 C 6.679938 4.355452 4.268884 3.669824 4.344524 19 C 10.412409 8.933007 8.937478 8.922832 9.255391 20 C 7.406596 5.333715 5.287481 4.936684 5.475799 21 C 8.395562 6.366450 6.524362 6.143404 6.765580 22 C 9.282160 7.446347 7.594295 7.342911 7.879945 23 C 9.283185 7.636339 7.628857 7.537185 7.918824 24 C 8.400516 6.804229 6.608359 6.600209 6.859819 25 C 7.416356 5.607119 5.351347 5.237282 5.549140 26 C 3.205054 2.506498 1.523988 2.531163 3.006682 27 C 3.591351 3.568493 2.536906 3.623828 3.675712 28 C 4.220117 4.698522 3.806953 4.769012 4.684298 29 C 4.521516 5.054150 4.348047 5.121369 5.137970 30 C 4.215623 4.367802 3.843124 4.414512 4.680410 31 C 3.560053 3.090525 2.553852 3.112223 3.643884 32 H 3.132314 4.460524 5.181538 6.618161 7.567669 33 H 1.081516 2.857155 3.536853 4.810824 5.839708 34 H 4.344991 2.644026 1.931055 2.511133 3.073747 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138845 5.719244 5.868836 4.950113 5.679094 37 H 8.631035 6.513457 6.807142 6.304106 7.042810 38 H 10.121034 8.305981 8.554353 8.274364 8.861079 39 H 8.655344 7.268864 6.957672 7.080558 7.202551 40 H 6.863043 5.126757 4.639488 4.612946 4.771914 41 H 3.903440 3.820202 2.739498 3.875165 3.819333 42 H 5.345156 6.099149 5.430978 6.173194 6.107125 43 H 4.869467 5.044340 4.688179 5.085112 5.397612 44 H 2.736868 1.091228 2.188881 2.811070 4.234806 45 H 3.312193 1.091452 2.178620 2.765188 4.188677 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239836 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722257 1.400410 26 C 3.861041 6.236405 5.759129 10.320605 6.778021 27 C 4.886955 7.253012 6.586177 10.598141 7.418833 28 C 6.137007 8.538146 7.936205 11.945581 8.800211 29 C 6.574822 8.974275 8.560965 12.969363 9.574444 30 C 5.854364 8.178978 7.946969 12.751150 9.092722 31 C 4.506403 6.813599 6.585581 11.491133 7.752203 32 H 6.800959 8.037820 7.141599 9.013342 7.249245 33 H 5.688449 7.594451 7.199036 11.309682 8.077194 34 H 2.491260 4.247046 3.231135 7.128121 3.831413 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818062 2.735069 2.724640 4.588616 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185288 5.879518 4.636442 2.673570 3.405780 40 H 3.776133 4.027189 2.685653 4.597742 2.150615 41 H 4.925265 7.181247 6.338303 9.865988 6.985621 42 H 7.639987 10.041024 9.639103 13.994548 10.647899 43 H 6.488036 8.719369 8.630780 13.625216 9.850584 44 H 3.343497 5.070247 4.941655 9.816806 6.063074 45 H 2.571178 3.923006 3.505249 8.052809 4.428911 46 H 2.756830 4.791365 4.174455 8.554532 5.069087 47 H 2.695188 4.494784 4.396067 9.427274 5.581514 48 H 3.437663 5.711766 5.399373 10.229841 6.521311 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038545 9.087100 9.049370 7.956413 6.741350 27 C 8.739947 9.658228 9.424163 8.217702 7.125148 28 C 10.121844 11.044147 10.792500 9.567742 8.495609 29 C 10.855152 11.876519 11.753649 10.587238 9.434993 30 C 10.305348 11.424055 11.462449 10.392193 9.154373 31 C 8.942291 10.082109 10.176088 9.154733 7.887659 32 H 8.048625 8.503687 8.213306 7.426184 6.909775 33 H 9.089025 10.063265 10.127696 9.232985 8.166713 34 H 5.156342 6.042671 5.873918 4.757752 3.575218 35 H 6.798047 8.069635 8.394676 7.545853 6.169772 36 H 2.924920 4.245389 5.261082 5.279701 4.283401 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328014 9.131640 8.763885 7.502337 6.511019 42 H 11.934480 12.946265 12.797311 11.611548 10.479504 43 H 11.012986 12.183741 12.307876 11.286791 10.016966 44 H 7.009443 8.170180 8.489748 7.732946 6.498168 45 H 5.364054 6.455487 6.741283 6.028905 4.846369 46 H 6.425905 7.411596 7.280946 6.125793 4.894359 47 H 6.780947 7.934585 8.076257 7.110955 5.798686 48 H 7.825977 8.926863 8.916391 7.805796 6.523919 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465446 6.248024 7.018898 7.073669 33 H 3.043398 3.535429 3.903465 3.882114 3.429775 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742731 4.021997 4.969542 5.021417 4.065671 36 H 7.287446 8.326985 9.605656 10.008376 9.166595 37 H 8.326538 9.166700 10.530596 11.147771 10.474259 38 H 10.060940 10.677068 12.063195 12.864144 12.365063 39 H 8.193294 8.272409 9.574400 10.688358 10.633561 40 H 5.932028 6.200038 7.551004 8.542372 8.354843 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989531 4.916486 4.968058 4.034071 45 H 3.457216 4.471216 5.688318 6.113555 5.417250 46 H 3.347714 3.694717 4.801077 5.517399 5.290664 47 H 4.007776 4.731274 5.657180 5.990692 5.435995 48 H 2.667941 3.178245 3.939109 4.281683 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961666 4.921660 0.000000 35 H 2.796335 7.125309 4.721915 3.516440 0.000000 36 H 7.805341 8.858858 8.519228 5.287657 5.201736 37 H 9.092700 8.513555 9.254351 5.685297 6.805141 38 H 11.009543 9.271953 10.903633 7.066648 8.938740 39 H 9.468692 7.461756 9.518610 5.038152 8.088735 40 H 7.144372 6.516276 7.579622 2.784559 5.628422 41 H 3.371823 5.125751 4.123377 3.185479 4.516188 42 H 3.388289 7.777635 4.644118 6.937030 6.028222 43 H 2.134511 7.867179 3.943999 6.556891 4.533769 44 H 2.798982 5.164916 2.695692 3.630440 2.580867 45 H 4.098877 4.603510 3.799222 2.525207 3.094380 46 H 4.288902 7.318328 6.175763 2.625887 3.062902 47 H 4.442380 8.544993 6.759646 3.896203 2.514973 48 H 3.112250 7.776645 5.646732 3.726851 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305011 0.000000 38 H 4.709308 2.464331 0.000000 39 H 6.294097 4.960019 4.302056 0.000000 40 H 4.753316 4.298054 4.959663 2.479335 0.000000 41 H 8.258022 8.867466 10.173471 7.452305 5.538374 42 H 11.070583 12.230860 13.938218 11.673695 9.567568 43 H 9.655065 11.096155 13.091504 11.582443 9.261779 44 H 5.956403 7.008713 8.972726 8.261443 6.070533 45 H 4.828869 5.473616 7.276899 6.600825 4.537986 46 H 5.804510 6.861501 8.438866 6.353954 4.009634 47 H 5.388486 6.969288 8.867974 7.527723 5.133087 48 H 6.710680 8.105677 9.918608 8.071397 5.681055 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965337 4.505838 0.000000 45 H 4.552383 7.168954 6.066297 1.778141 0.000000 46 H 3.523202 6.480496 6.127455 4.755514 4.377114 47 H 4.896287 6.911275 6.020662 4.916136 4.848293 48 H 3.518206 5.184323 4.622898 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993978382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3118 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2947 896. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000003123 -0.000001150 2 9 -0.000001146 -0.000001258 -0.000000259 3 9 0.000000937 0.000003018 0.000001079 4 8 0.000000440 0.000001021 0.000000248 5 7 -0.000002276 0.000000255 0.000000967 6 7 -0.000002182 0.000001649 0.000001384 7 7 -0.000002824 0.000001860 0.000001717 8 7 0.000000723 -0.000000799 -0.000000981 9 7 0.000001342 0.000001202 0.000000174 10 6 -0.000002652 0.000002566 0.000001585 11 6 -0.000002344 0.000001686 0.000001375 12 6 -0.000001322 0.000000037 0.000000325 13 6 0.000000004 -0.000000442 0.000000150 14 6 0.000000409 -0.000001078 -0.000000596 15 6 0.000001800 -0.000000953 -0.000000995 16 6 0.000000605 -0.000001568 -0.000000671 17 6 -0.000000058 -0.000002640 -0.000001153 18 6 0.000000286 -0.000001492 -0.000000863 19 6 0.000000723 0.000000958 -0.000000336 20 6 0.000000598 -0.000000973 -0.000000635 21 6 0.000000134 -0.000001608 -0.000000233 22 6 0.000000346 -0.000001015 -0.000000542 23 6 0.000001228 0.000000035 -0.000000115 24 6 0.000001429 0.000000759 0.000000106 25 6 0.000001566 0.000000078 -0.000000410 26 6 -0.000000003 0.000000485 0.000000205 27 6 0.000000447 0.000001532 0.000000591 28 6 0.000000822 0.000001961 0.000000243 29 6 -0.000000039 0.000001249 0.000000703 30 6 -0.000000439 0.000000135 0.000000194 31 6 -0.000000300 -0.000000245 -0.000000311 32 1 -0.000002928 0.000002949 0.000002107 33 1 -0.000002725 0.000000850 0.000001082 34 1 0.000000520 0.000000576 0.000000095 35 1 0.000000187 -0.000001843 -0.000000732 36 1 -0.000000038 -0.000003406 -0.000001438 37 1 -0.000000353 -0.000002441 -0.000000917 38 1 -0.000000074 -0.000001401 -0.000000630 39 1 0.000001856 0.000001662 0.000000085 40 1 0.000001589 0.000000618 -0.000000230 41 1 0.000000936 0.000002049 0.000000669 42 1 0.000000185 0.000001583 0.000000617 43 1 -0.000000775 -0.000000442 0.000000065 44 1 -0.000001876 -0.000000965 0.000000263 45 1 -0.000001556 -0.000000656 0.000000146 46 1 0.000002353 -0.000000193 -0.000000742 47 1 0.000002417 -0.000001629 -0.000001383 48 1 0.000002002 -0.000000603 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003406 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000124 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= 1.09D-11 DEPred=-1.56D-11 R=-7.00D-01 Trust test=-7.00D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.34249774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24712 0.75288 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 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 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0.00000 3.14068 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 0.00000 0.00416 D101 -3.11077 -0.00000 -0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.228817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.946467 6.664009 2 9 0 -2.012777 10.802650 2.890075 3 9 0 2.348969 9.531837 -0.058565 4 8 0 1.107074 8.410628 4.440551 5 7 0 1.134676 11.169464 5.058022 6 7 0 2.181920 10.899840 5.862987 7 7 0 2.704211 12.552600 4.414233 8 7 0 -0.482832 7.355929 6.490469 9 7 0 3.712419 4.226400 12.040537 10 6 0 3.095895 11.753399 5.441926 11 6 0 1.464765 12.150867 4.199218 12 6 0 -0.086652 10.392498 5.137519 13 6 0 -0.045099 9.172601 4.181971 14 6 0 -1.330106 8.307385 4.365560 15 6 0 -1.303058 7.078790 3.446437 16 6 0 -1.462959 7.860288 5.798197 17 6 0 -2.194795 7.255404 8.035220 18 6 0 -0.875939 7.013129 7.769417 19 6 0 2.938029 4.699550 11.321383 20 6 0 0.107559 6.424897 8.696865 21 6 0 -0.142923 6.372961 10.074329 22 6 0 0.779639 5.805072 10.938670 23 6 0 1.975818 5.286811 10.428245 24 6 0 2.242460 5.340905 9.055922 25 6 0 1.310288 5.907879 8.199590 26 6 0 0.060301 9.664762 2.743497 27 6 0 1.174480 9.354228 1.964872 28 6 0 1.264594 9.844096 0.671032 29 6 0 0.284931 10.642507 0.103249 30 6 0 -0.831515 10.958389 0.871062 31 6 0 -0.921438 10.467677 2.162819 32 1 0 4.075768 11.805683 5.894770 33 1 0 0.778508 12.534896 3.456755 34 1 0 0.975844 7.977026 5.303242 35 1 0 -2.195572 8.927435 4.118259 36 1 0 -2.751353 7.050632 8.937675 37 1 0 -1.057002 6.793778 10.479171 38 1 0 0.584504 5.767984 12.004334 39 1 0 3.171532 4.938084 8.668732 40 1 0 1.505965 5.947328 7.134324 41 1 0 1.965206 8.737782 2.372426 42 1 0 0.398066 11.004592 -0.911450 43 1 0 -1.631130 11.579072 0.484346 44 1 0 -0.934584 11.038103 4.903029 45 1 0 -0.171750 10.052249 6.171083 46 1 0 -0.414861 6.478787 3.655052 47 1 0 -2.190686 6.464229 3.610627 48 1 0 -1.282612 7.385440 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827375 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661099 4.226016 4.800151 0.000000 5 N 5.455180 3.839402 5.507794 2.827227 0.000000 6 N 5.986291 5.142289 6.079812 3.061829 1.348105 7 N 7.641780 5.256935 5.408986 4.439310 2.188829 8 N 2.555538 5.213776 7.459458 2.800421 4.383068 9 N 9.343930 12.639458 13.281375 9.058443 10.178724 10 C 7.259346 5.789162 5.979017 4.016502 2.082005 11 C 6.584717 3.952827 5.076402 3.765047 1.345234 12 C 4.072765 2.988174 5.802782 2.416311 1.449703 13 C 4.022297 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723103 3.831498 5.624925 2.927591 5.027262 16 C 1.734242 4.173364 7.185160 2.958234 4.271559 17 C 1.717015 6.252088 9.557054 5.015827 5.938767 18 C 2.539577 6.281787 8.832962 4.119064 5.354377 19 C 8.188857 11.525852 12.377447 8.029343 9.183767 20 C 3.984578 7.574917 9.556911 4.801913 6.066883 21 C 4.696789 8.644768 10.902457 6.119971 7.057056 22 C 6.071795 9.876906 11.717114 7.008687 7.967734 23 C 6.755483 10.156643 11.319570 6.809217 8.009522 24 C 6.293525 9.271212 10.032404 5.658087 7.154194 25 C 4.977552 7.949371 9.077943 4.520555 6.130625 26 C 5.240624 2.369373 3.620390 2.355542 2.962336 27 C 6.417442 3.621123 2.346331 2.650266 3.586675 28 C 7.575651 4.072362 1.343759 4.035953 4.584666 29 C 7.801420 3.615453 2.349474 4.946654 5.054653 30 C 6.868313 2.344365 3.607595 4.794837 4.630452 31 C 5.548490 1.353561 4.062747 3.678909 3.619711 32 H 8.064210 6.863283 6.602607 4.738597 3.123292 33 H 6.733504 3.333628 4.882846 4.252693 2.134318 34 H 4.167518 4.768584 5.749077 0.974407 3.205779 35 H 2.834132 2.249062 6.201936 3.358337 4.123154 36 H 2.452943 7.155180 10.634942 6.079570 6.864234 37 H 4.417863 8.635910 11.407957 6.615313 7.303351 38 H 6.771310 10.731424 12.759054 8.029163 8.816458 39 H 7.120637 9.729496 9.896711 5.847912 7.484392 40 H 4.918398 7.346383 8.080656 3.671971 5.632015 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833878 4.506055 2.588908 5.989595 6.017006 43 H 7.290974 2.556563 4.508561 5.760934 5.360594 44 H 4.095643 2.295632 6.137424 3.359446 2.079209 45 H 3.531168 3.836340 6.740428 2.706483 2.047883 46 H 4.207330 4.672720 5.545342 2.581724 5.135352 47 H 3.480927 4.401448 6.594062 3.918222 5.940726 48 H 4.619034 3.528787 4.881744 3.306438 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478163 6.439984 0.000000 9 N 9.221679 11.335899 7.628718 0.000000 10 C 1.319547 1.359518 5.765802 10.028833 0.000000 11 C 2.201706 1.320549 5.659894 11.372573 2.088753 12 C 2.435184 3.602513 3.347863 10.005268 3.474669 13 C 3.281582 4.363146 2.970029 10.017031 4.256037 14 C 4.614914 5.856614 2.477576 10.049218 5.711660 15 C 5.708346 6.852550 3.164760 10.351314 6.721960 16 C 4.746390 6.426388 1.301641 8.885747 6.005531 17 C 6.095584 8.072923 2.308068 7.753232 7.412728 18 C 5.300142 7.400032 1.381214 6.860128 6.607787 19 C 8.295142 10.461060 6.488171 1.157900 9.184211 20 C 5.688493 7.914056 2.466488 5.385958 6.922262 21 C 6.605523 8.850469 3.731731 4.830875 7.803731 22 C 7.327047 9.581304 4.877036 3.508206 8.423885 23 C 7.238105 9.459947 5.082548 2.596100 8.242252 24 C 6.410948 8.588774 4.250775 3.508679 7.410088 25 C 5.580244 7.773304 2.869359 4.832234 6.705461 26 C 3.969623 4.256904 4.434581 11.373158 4.567139 27 C 4.312673 4.309180 5.217366 11.586837 4.640880 28 C 5.377032 4.839427 6.565845 12.915727 5.455322 29 C 6.069544 5.299619 7.224101 13.979018 6.134906 30 C 5.831255 5.253279 6.684088 13.810293 6.078601 31 C 4.848591 4.749853 5.348262 12.569625 5.342714 32 H 2.099577 2.151986 6.398125 9.764631 1.080719 33 H 3.230004 2.150677 6.133196 12.301230 3.149908 34 H 3.211039 4.971264 1.980658 8.182126 4.332995 35 H 5.108512 6.102237 3.321219 10.943792 6.143109 36 H 6.971893 8.971976 3.350852 7.706126 8.278079 37 H 6.975638 9.170290 4.068836 5.637080 8.198673 38 H 8.161117 10.398740 5.836393 3.487354 9.230248 39 H 6.662888 8.734988 4.893382 3.488284 7.540990 40 H 5.157576 7.243224 2.520718 5.648094 6.253203 41 H 4.111626 4.389527 4.986049 10.810999 4.449071 42 H 7.006147 6.006458 8.299224 14.989423 6.942937 43 H 6.628008 5.931860 7.431490 14.702410 6.852208 44 H 3.263929 3.971581 4.035152 10.905868 4.128779 45 H 2.520535 4.196359 2.732932 9.136617 3.755407 46 H 5.582469 6.869947 2.968769 9.613743 6.583302 47 H 6.623251 7.853284 3.464879 10.531757 7.699151 48 H 6.029782 6.830697 4.169729 11.309432 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434830 2.956824 2.518864 1.506650 2.483361 17 C 7.216152 4.762593 4.810858 3.914174 4.677960 18 C 6.679938 4.355456 4.268885 3.669824 4.344525 19 C 10.412390 8.933003 8.937474 8.922832 9.255397 20 C 7.406590 5.333716 5.287480 4.936684 5.475802 21 C 8.395582 6.366470 6.524372 6.143407 6.765579 22 C 9.282173 7.446362 7.594302 7.342914 7.879945 23 C 9.283169 7.636336 7.628854 7.537185 7.918830 24 C 8.400474 6.804208 6.608344 6.600207 6.859830 25 C 7.416316 5.607096 5.351331 5.237279 5.549150 26 C 3.205053 2.506499 1.523988 2.531164 3.006680 27 C 3.591345 3.568494 2.536906 3.623828 3.675711 28 C 4.220114 4.698523 3.806954 4.769012 4.684296 29 C 4.521517 5.054151 4.348048 5.121369 5.137966 30 C 4.215629 4.367803 3.843125 4.414513 4.680406 31 C 3.560058 3.090527 2.553853 3.112223 3.643880 32 H 3.132314 4.460523 5.181539 6.618160 7.567670 33 H 1.081516 2.857155 3.536848 4.810823 5.839702 34 H 4.344981 2.644025 1.931055 2.511134 3.073752 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138859 5.719256 5.868840 4.950112 5.679088 37 H 8.631079 6.513495 6.807163 6.304113 7.042806 38 H 10.121062 8.306006 8.554366 8.274368 8.861078 39 H 8.655279 7.268829 6.957649 7.080553 7.202565 40 H 6.862976 5.126714 4.639458 4.612941 4.771931 41 H 3.903430 3.820202 2.739498 3.875164 3.819333 42 H 5.345158 6.099150 5.430978 6.173194 6.107121 43 H 4.869475 5.044342 4.688180 5.085113 5.397607 44 H 2.736872 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188677 46 H 6.000134 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758783 2.487210 3.722256 1.400410 26 C 3.861041 6.236409 5.759130 10.320600 6.778020 27 C 4.886954 7.253013 6.586175 10.598133 7.418829 28 C 6.137007 8.538147 7.936203 11.945573 8.800207 29 C 6.574822 8.974278 8.560965 12.969356 9.574441 30 C 5.854366 8.178984 7.946971 12.751146 9.092722 31 C 4.506405 6.813605 6.585583 11.491130 7.752203 32 H 6.800954 8.037819 7.141588 9.013307 7.249226 33 H 5.688452 7.594465 7.199039 11.309666 8.077191 34 H 2.491259 4.247045 3.231132 7.128116 3.831409 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735063 2.724641 4.588615 2.160761 38 H 6.861923 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776130 4.027195 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865978 6.985614 42 H 7.639988 10.041027 9.639103 13.994540 10.647897 43 H 6.488039 8.719376 8.630783 13.625213 9.850585 44 H 3.343503 5.070262 4.941663 9.816804 6.063078 45 H 2.571178 3.923016 3.505253 8.052807 4.428912 46 H 2.756832 4.791364 4.174460 8.554542 5.069094 47 H 2.695186 4.494774 4.396064 9.427278 5.581514 48 H 3.437663 5.711761 5.399375 10.229849 6.521315 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038555 9.087107 9.049366 7.956398 6.741334 27 C 8.739954 9.658233 9.424156 8.217684 7.125129 28 C 10.121852 11.044152 10.792493 9.567724 8.495591 29 C 10.855161 11.876526 11.753643 10.587221 9.434977 30 C 10.305359 11.424063 11.462446 10.392179 9.154359 31 C 8.942303 10.082118 10.176086 9.154720 7.887645 32 H 8.048636 8.503689 8.213275 7.426120 6.909715 33 H 9.089046 10.063279 10.127683 9.232948 8.166677 34 H 5.156349 6.042676 5.873914 4.757736 3.575199 35 H 6.798050 8.069637 8.394676 7.545850 6.169768 36 H 2.924915 4.245386 5.261085 5.279707 4.283408 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328018 9.131642 8.763877 7.502317 6.510998 42 H 11.934488 12.946271 12.797305 11.611530 10.479488 43 H 11.012999 12.183751 12.307874 11.286778 10.016954 44 H 7.009466 8.170198 8.489748 7.732929 6.498150 45 H 5.364077 6.455504 6.741282 6.028885 4.846346 46 H 6.425907 7.411601 7.280955 6.125809 4.894375 47 H 6.780938 7.934578 8.076261 7.110969 5.798700 48 H 7.825978 8.926865 8.916399 7.805807 6.523930 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465456 6.248037 7.018913 7.073683 33 H 3.043390 3.535414 3.903451 3.882106 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021420 4.065674 36 H 7.287449 8.326986 9.605657 10.008380 9.166601 37 H 8.326558 9.166717 10.530614 11.147791 10.474282 38 H 10.060953 10.677079 12.063206 12.864157 12.365078 39 H 8.193269 8.272381 9.574371 10.688331 10.633537 40 H 5.932000 6.200006 7.550973 8.542344 8.354818 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347707 3.694708 4.801067 5.517388 5.290654 47 H 4.007776 4.731273 5.657180 5.990692 5.435994 48 H 2.667941 3.178248 3.939110 4.281680 3.911752 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961658 4.921649 0.000000 35 H 2.796337 7.125308 4.721918 3.516439 0.000000 36 H 7.805348 8.858858 8.519246 5.287656 5.201736 37 H 9.092723 8.513592 9.254397 5.685312 6.805148 38 H 11.009559 9.271974 10.903662 7.066657 8.938744 39 H 9.468670 7.461664 9.518552 5.038128 8.088729 40 H 7.144347 6.516188 7.579561 2.784521 5.628415 41 H 3.371822 5.125758 4.123359 3.185478 4.516190 42 H 3.388289 7.777652 4.644112 6.937029 6.028225 43 H 2.134511 7.867194 3.944004 6.556891 4.533773 44 H 2.798984 5.164916 2.695697 3.630440 2.580867 45 H 4.098877 4.603508 3.799224 2.525206 3.094374 46 H 4.288894 7.318327 6.175751 2.625893 3.062902 47 H 4.442379 8.544992 6.759644 3.896206 2.514975 48 H 3.112244 7.776653 5.646725 3.726860 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304996 0.000000 38 H 4.709302 2.464329 0.000000 39 H 6.294105 4.960019 4.302056 0.000000 40 H 4.753326 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867480 10.173479 7.452274 5.538339 42 H 11.070587 12.230879 13.938231 11.673668 9.567540 43 H 9.655073 11.096179 13.091521 11.582421 9.261755 44 H 5.956420 7.008754 8.972754 8.261413 6.070497 45 H 4.828880 5.473657 7.276927 6.600793 4.537943 46 H 5.804508 6.861499 8.438868 6.353973 4.009658 47 H 5.388474 6.969271 8.867962 7.527744 5.133113 48 H 6.710674 8.105675 9.918609 8.071412 5.681070 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523195 6.480485 6.127446 4.755514 4.377116 47 H 4.896287 6.911274 6.020661 4.916139 4.848291 48 H 3.518213 5.184319 4.622890 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994810098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000013 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2422 620. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000083 -0.000003017 -0.000001312 2 9 -0.000000968 -0.000001338 -0.000000290 3 9 0.000001093 0.000003010 0.000000940 4 8 0.000000450 0.000000893 0.000000230 5 7 -0.000002038 0.000000815 0.000000813 6 7 -0.000002063 0.000001423 0.000001285 7 7 -0.000003089 0.000002240 0.000001771 8 7 0.000000654 -0.000000976 -0.000000516 9 7 0.000001298 0.000001197 0.000000171 10 6 -0.000002655 0.000002244 0.000001763 11 6 -0.000002565 0.000001296 0.000001283 12 6 -0.000001484 -0.000000317 0.000000286 13 6 -0.000000097 0.000000008 0.000000013 14 6 0.000000568 -0.000001135 -0.000000624 15 6 0.000001903 -0.000000876 -0.000000925 16 6 0.000000325 -0.000001519 -0.000000862 17 6 0.000000224 -0.000002721 -0.000001218 18 6 0.000000456 -0.000001605 -0.000000663 19 6 0.000001073 0.000000787 -0.000000068 20 6 0.000000600 -0.000000950 -0.000000624 21 6 0.000000188 -0.000001480 -0.000000759 22 6 0.000000369 -0.000000937 -0.000000487 23 6 0.000000986 0.000000144 -0.000000182 24 6 0.000001381 0.000000690 -0.000000103 25 6 0.000001156 0.000000152 -0.000000259 26 6 0.000000035 0.000000409 0.000000152 27 6 0.000000516 0.000001556 0.000000489 28 6 0.000000572 0.000001911 0.000000691 29 6 0.000000136 0.000001245 0.000000474 30 6 -0.000000430 0.000000146 0.000000170 31 6 -0.000000509 -0.000000253 0.000000097 32 1 -0.000002871 0.000003004 0.000002100 33 1 -0.000002606 0.000000837 0.000001163 34 1 0.000000505 0.000000567 0.000000103 35 1 0.000000139 -0.000001779 -0.000000783 36 1 0.000000004 -0.000003397 -0.000001434 37 1 -0.000000302 -0.000002347 -0.000000893 38 1 0.000000014 -0.000001348 -0.000000574 39 1 0.000001845 0.000001558 0.000000121 40 1 0.000001554 0.000000543 -0.000000218 41 1 0.000000894 0.000002108 0.000000617 42 1 0.000000161 0.000001595 0.000000616 43 1 -0.000000808 -0.000000428 0.000000046 44 1 -0.000001887 -0.000000918 0.000000166 45 1 -0.000001511 -0.000000594 0.000000203 46 1 0.000002331 -0.000000190 -0.000000754 47 1 0.000002356 -0.000001652 -0.000001378 48 1 0.000002015 -0.000000605 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 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 0.000000194 RMS 0.000000043 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 4.55D-13 DEPred=-6.23D-11 R=-7.30D-03 Trust test=-7.30D-03 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-4.31814487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73922 0.26078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 -0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A38 1.89387 0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 -0.00000 0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 0.00000 2.07965 A54 2.08642 -0.00000 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2.06809 A73 2.07374 -0.00000 -0.00000 0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A75 2.06244 -0.00000 -0.00000 0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 0.00000 -0.00000 0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 -0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 -0.00000 0.00000 -0.00000 2.08057 A81 2.07859 0.00000 -0.00000 0.00000 0.00000 2.07859 A82 2.05541 0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 -0.00000 -0.00000 0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D2 3.12098 0.00000 0.00000 0.00000 0.00000 3.12098 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 0.00000 0.00000 1.23394 D6 -0.88610 0.00000 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-0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 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=-6.521818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946473 6.664010 2 9 0 -2.012778 10.802648 2.890073 3 9 0 2.348972 9.531840 -0.058564 4 8 0 1.107075 8.410629 4.440551 5 7 0 1.134672 11.169467 5.058022 6 7 0 2.181918 10.899844 5.862986 7 7 0 2.704205 12.552606 4.414235 8 7 0 -0.482831 7.355927 6.490468 9 7 0 3.712415 4.226391 12.040536 10 6 0 3.095891 11.753405 5.441926 11 6 0 1.464759 12.150872 4.199220 12 6 0 -0.086654 10.392498 5.137519 13 6 0 -0.045098 9.172601 4.181971 14 6 0 -1.330104 8.307383 4.365559 15 6 0 -1.303053 7.078787 3.446438 16 6 0 -1.462958 7.860288 5.798196 17 6 0 -2.194793 7.255411 8.035221 18 6 0 -0.875938 7.013130 7.769417 19 6 0 2.938027 4.699543 11.321381 20 6 0 0.107560 6.424897 8.696865 21 6 0 -0.142917 6.372970 10.074331 22 6 0 0.779643 5.805079 10.938671 23 6 0 1.975817 5.286806 10.428245 24 6 0 2.242453 5.340891 9.055920 25 6 0 1.310283 5.907868 8.199588 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174482 9.354230 1.964873 28 6 0 1.264595 9.844097 0.671032 29 6 0 0.284932 10.642507 0.103249 30 6 0 -0.831515 10.958387 0.871061 31 6 0 -0.921438 10.467675 2.162819 32 1 0 4.075764 11.805690 5.894769 33 1 0 0.778501 12.534900 3.456757 34 1 0 0.975846 7.977027 5.303243 35 1 0 -2.195571 8.927431 4.118256 36 1 0 -2.751350 7.050642 8.937678 37 1 0 -1.056992 6.793796 10.479173 38 1 0 0.584512 5.767998 12.004336 39 1 0 3.171522 4.938061 8.668729 40 1 0 1.505956 5.947309 7.134321 41 1 0 1.965208 8.737784 2.372427 42 1 0 0.398067 11.004592 -0.911450 43 1 0 -1.631131 11.579070 0.484345 44 1 0 -0.934587 11.038101 4.903029 45 1 0 -0.171751 10.052248 6.171083 46 1 0 -0.414855 6.478786 3.655054 47 1 0 -2.190680 6.464225 3.610627 48 1 0 -1.282606 7.385436 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827371 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800152 0.000000 5 N 5.455173 3.839401 5.507794 2.827227 0.000000 6 N 5.986285 5.142288 6.079811 3.061829 1.348105 7 N 7.641773 5.256933 5.408988 4.439312 2.188829 8 N 2.555538 5.213776 7.459459 2.800421 4.383071 9 N 9.343930 12.639460 13.281377 9.058444 10.178731 10 C 7.259340 5.789161 5.979016 4.016502 2.082005 11 C 6.584710 3.952826 5.076405 3.765049 1.345234 12 C 4.072758 2.988174 5.802782 2.416311 1.449703 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440517 3.840071 15 C 3.723107 3.831500 5.624926 2.927590 5.027263 16 C 1.734242 4.173363 7.185161 2.958234 4.271558 17 C 1.717015 6.252085 9.557054 5.015826 5.938761 18 C 2.539577 6.281786 8.832962 4.119064 5.354377 19 C 8.188857 11.525854 12.377448 8.029344 9.183772 20 C 3.984578 7.574916 9.556912 4.801913 6.066884 21 C 4.696789 8.644765 10.902455 6.119968 7.057051 22 C 6.071795 9.876904 11.717112 7.008685 7.967731 23 C 6.755483 10.156644 11.319572 6.809218 8.009526 24 C 6.293525 9.271216 10.032408 5.658092 7.154206 25 C 4.977552 7.949374 9.077947 4.520560 6.130636 26 C 5.240622 2.369373 3.620390 2.355542 2.962336 27 C 6.417441 3.621123 2.346331 2.650266 3.586676 28 C 7.575650 4.072362 1.343759 4.035953 4.584666 29 C 7.801418 3.615453 2.349474 4.946654 5.054653 30 C 6.868310 2.344365 3.607595 4.794837 4.630452 31 C 5.548488 1.353561 4.062746 3.678909 3.619710 32 H 8.064205 6.863282 6.602604 4.738597 3.123292 33 H 6.733497 3.333627 4.882851 4.252695 2.134318 34 H 4.167517 4.768583 5.749077 0.974407 3.205781 35 H 2.834131 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155177 10.634942 6.079569 6.864227 37 H 4.417863 8.635905 11.407952 6.615307 7.303339 38 H 6.771310 10.731420 12.759050 8.029160 8.816451 39 H 7.120637 9.729501 9.896718 5.847919 7.484409 40 H 4.918397 7.346389 8.080664 3.671981 5.632033 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833876 4.506055 2.588907 5.989595 6.017006 43 H 7.290971 2.556563 4.508561 5.760934 5.360594 44 H 4.095635 2.295631 6.137425 3.359446 2.079209 45 H 3.531161 3.836340 6.740428 2.706483 2.047883 46 H 4.207334 4.672722 5.545344 2.581724 5.135352 47 H 3.480934 4.401450 6.594063 3.918221 5.940726 48 H 4.619037 3.528790 4.881744 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439987 0.000000 9 N 9.221687 11.335908 7.628718 0.000000 10 C 1.319548 1.359518 5.765805 10.028843 0.000000 11 C 2.201706 1.320549 5.659897 11.372581 2.088753 12 C 2.435184 3.602513 3.347865 10.005271 3.474669 13 C 3.281582 4.363147 2.970029 10.017032 4.256037 14 C 4.614914 5.856615 2.477576 10.049217 5.711660 15 C 5.708345 6.852550 3.164758 10.351309 6.721959 16 C 4.746390 6.426387 1.301641 8.885747 6.005530 17 C 6.095580 8.072918 2.308068 7.753232 7.412723 18 C 5.300142 7.400031 1.381214 6.860128 6.607787 19 C 8.295150 10.461068 6.488171 1.157900 9.184220 20 C 5.688496 7.914058 2.466488 5.385958 6.922265 21 C 6.605518 8.850463 3.731731 4.830875 7.803726 22 C 7.327044 9.581302 4.877036 3.508206 8.423883 23 C 7.238111 9.459953 5.082548 2.596100 8.242260 24 C 6.410963 8.588789 4.250775 3.508679 7.410104 25 C 5.580258 7.773318 2.869359 4.832234 6.705476 26 C 3.969622 4.256904 4.434581 11.373159 4.567138 27 C 4.312672 4.309181 5.217367 11.586838 4.640879 28 C 5.377031 4.839428 6.565846 12.915729 5.455321 29 C 6.069543 5.299618 7.224101 13.979020 6.134904 30 C 5.831254 5.253278 6.684088 13.810294 6.078600 31 C 4.848590 4.749853 5.348262 12.569627 5.342713 32 H 2.099577 2.151986 6.398128 9.764642 1.080719 33 H 3.230004 2.150677 6.133199 12.301236 3.149908 34 H 3.211041 4.971266 1.980659 8.182127 4.332996 35 H 5.108512 6.102237 3.321219 10.943793 6.143109 36 H 6.971887 8.971969 3.350852 7.706126 8.278073 37 H 6.975625 9.170277 4.068835 5.637080 8.198660 38 H 8.161110 10.398733 5.836392 3.487354 9.230241 39 H 6.662910 8.735011 4.893382 3.488283 7.541014 40 H 5.157598 7.243247 2.520719 5.648094 6.253227 41 H 4.111626 4.389528 4.986050 10.811000 4.449071 42 H 7.006146 6.006457 8.299225 14.989424 6.942935 43 H 6.628007 5.931858 7.431491 14.702412 6.852207 44 H 3.263929 3.971580 4.035153 10.905871 4.128779 45 H 2.520535 4.196359 2.732934 9.136620 3.755408 46 H 5.582468 6.869948 2.968766 9.613737 6.583301 47 H 6.623251 7.853284 3.464876 10.531752 7.699151 48 H 6.029781 6.830698 4.169726 11.309427 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956822 2.518864 1.506650 2.483361 17 C 7.216146 4.762588 4.810856 3.914174 4.677962 18 C 6.679937 4.355455 4.268884 3.669824 4.344524 19 C 10.412397 8.933006 8.937475 8.922831 9.255393 20 C 7.406591 5.333716 5.287480 4.936684 5.475800 21 C 8.395576 6.366466 6.524370 6.143406 6.765579 22 C 9.282170 7.446359 7.594300 7.342913 7.879944 23 C 9.283175 7.636338 7.628855 7.537185 7.918826 24 C 8.400487 6.804215 6.608349 6.600207 6.859824 25 C 7.416328 5.607104 5.351335 5.237280 5.549145 26 C 3.205054 2.506499 1.523988 2.531164 3.006681 27 C 3.591347 3.568494 2.536906 3.623828 3.675711 28 C 4.220116 4.698523 3.806954 4.769012 4.684297 29 C 4.521519 5.054152 4.348048 5.121369 5.137967 30 C 4.215629 4.367803 3.843125 4.414513 4.680407 31 C 3.560058 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181539 6.618160 7.567669 33 H 1.081516 2.857155 3.536850 4.810824 5.839704 34 H 4.344984 2.644026 1.931055 2.511133 3.073750 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138852 5.719250 5.868837 4.950112 5.679091 37 H 8.631066 6.513485 6.807157 6.304111 7.042807 38 H 10.121055 8.306001 8.554362 8.274367 8.861077 39 H 8.655299 7.268841 6.957656 7.080554 7.202559 40 H 6.862996 5.126727 4.639466 4.612941 4.771923 41 H 3.903433 3.820203 2.739498 3.875164 3.819333 42 H 5.345159 6.099150 5.430978 6.173194 6.107122 43 H 4.869475 5.044342 4.688180 5.085113 5.397609 44 H 2.736871 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000136 4.197924 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155658 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236407 5.759129 10.320601 6.778020 27 C 4.886954 7.253012 6.586175 10.598134 7.418830 28 C 6.137007 8.538146 7.936203 11.945574 8.800208 29 C 6.574822 8.974276 8.560965 12.969357 9.574442 30 C 5.854366 8.178982 7.946970 12.751147 9.092722 31 C 4.506405 6.813603 6.585582 11.491131 7.752203 32 H 6.800954 8.037815 7.141588 9.013317 7.249229 33 H 5.688451 7.594460 7.199038 11.309672 8.077192 34 H 2.491259 4.247044 3.231132 7.128117 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818066 2.735064 2.724641 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865979 6.985615 42 H 7.639988 10.041026 9.639103 13.994541 10.647897 43 H 6.488038 8.719374 8.630782 13.625214 9.850585 44 H 3.343501 5.070256 4.941661 9.816807 6.063078 45 H 2.571177 3.923010 3.505252 8.052810 4.428913 46 H 2.756832 4.791366 4.174458 8.554536 5.069090 47 H 2.695187 4.494778 4.396064 9.427273 5.581512 48 H 3.437663 5.711763 5.399374 10.229844 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038552 9.087106 9.049367 7.956402 6.741338 27 C 8.739952 9.658231 9.424157 8.217689 7.125134 28 C 10.121849 11.044150 10.792494 9.567728 8.495595 29 C 10.855158 11.876524 11.753644 10.587225 9.434981 30 C 10.305357 11.424061 11.462447 10.392182 9.154362 31 C 8.942300 10.082116 10.176088 9.154724 7.887649 32 H 8.048631 8.503687 8.213283 7.426138 6.909731 33 H 9.089041 10.063276 10.127688 9.232959 8.166688 34 H 5.156347 6.042674 5.873915 4.757741 3.575204 35 H 6.798050 8.069637 8.394676 7.545850 6.169769 36 H 2.924917 4.245387 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328016 9.131640 8.763878 7.502321 6.511003 42 H 11.934486 12.946270 12.797306 11.611534 10.479492 43 H 11.012996 12.183749 12.307875 11.286781 10.016957 44 H 7.009461 8.170195 8.489750 7.732935 6.498156 45 H 5.364071 6.455501 6.741284 6.028893 4.846354 46 H 6.425905 7.411598 7.280950 6.125802 4.894368 47 H 6.780938 7.934578 8.076257 7.110961 5.798693 48 H 7.825977 8.926863 8.916395 7.805802 6.523925 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535163 5.465454 6.248035 7.018911 7.073681 33 H 3.043393 3.535418 3.903456 3.882110 3.429777 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287447 8.326985 9.605657 10.008378 9.166599 37 H 8.326553 9.166712 10.530609 11.147786 10.474276 38 H 10.060950 10.677075 12.063203 12.864154 12.365074 39 H 8.193276 8.272388 9.574378 10.688337 10.633544 40 H 5.932007 6.200014 7.550981 8.542351 8.354825 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968058 4.034072 45 H 3.457216 4.471217 5.688319 6.113556 5.417251 46 H 3.347709 3.694710 4.801069 5.517390 5.290657 47 H 4.007777 4.731274 5.657180 5.990692 5.435995 48 H 2.667941 3.178248 3.939110 4.281681 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961659 4.921652 0.000000 35 H 2.796337 7.125308 4.721918 3.516439 0.000000 36 H 7.805345 8.858852 8.519239 5.287655 5.201736 37 H 9.092718 8.513579 9.254385 5.685307 6.805147 38 H 11.009555 9.271967 10.903655 7.066654 8.938743 39 H 9.468676 7.461691 9.518569 5.038135 8.088731 40 H 7.144353 6.516213 7.579579 2.784532 5.628417 41 H 3.371822 5.125757 4.123364 3.185478 4.516189 42 H 3.388289 7.777650 4.644115 6.937030 6.028225 43 H 2.134511 7.867192 3.944005 6.556891 4.533772 44 H 2.798984 5.164916 2.695696 3.630441 2.580867 45 H 4.098877 4.603509 3.799224 2.525207 3.094375 46 H 4.288896 7.318326 6.175754 2.625890 3.062902 47 H 4.442380 8.544992 6.759646 3.896204 2.514975 48 H 3.112246 7.776651 5.646728 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305000 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867475 10.173476 7.452282 5.538348 42 H 11.070586 12.230874 13.938228 11.673674 9.567547 43 H 9.655071 11.096174 13.091517 11.582427 9.261761 44 H 5.956413 7.008744 8.972748 8.261423 6.070509 45 H 4.828874 5.473646 7.276920 6.600805 4.537957 46 H 5.804510 6.861499 8.438866 6.353965 4.009648 47 H 5.388479 6.969275 8.867963 7.527734 5.133102 48 H 6.710677 8.105675 9.918608 8.071405 5.681064 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523196 6.480488 6.127448 4.755514 4.377115 47 H 4.896287 6.911275 6.020662 4.916138 4.848291 48 H 3.518211 5.184321 4.622893 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994531752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000074 -0.000003040 -0.000001342 2 9 -0.000000964 -0.000001340 -0.000000302 3 9 0.000001088 0.000002999 0.000000929 4 8 0.000000435 0.000000898 0.000000186 5 7 -0.000002063 0.000000963 0.000000823 6 7 -0.000002019 0.000001345 0.000001235 7 7 -0.000003109 0.000002223 0.000001681 8 7 0.000000676 -0.000000914 -0.000000437 9 7 0.000001350 0.000001195 0.000000211 10 6 -0.000002677 0.000002260 0.000001895 11 6 -0.000002580 0.000001197 0.000001216 12 6 -0.000001520 -0.000000294 0.000000332 13 6 -0.000000069 0.000000039 -0.000000008 14 6 0.000000586 -0.000001112 -0.000000615 15 6 0.000001901 -0.000000882 -0.000000932 16 6 0.000000259 -0.000001509 -0.000000922 17 6 0.000000291 -0.000002787 -0.000001267 18 6 0.000000463 -0.000001648 -0.000000538 19 6 0.000000936 0.000000852 -0.000000190 20 6 0.000000581 -0.000000935 -0.000000684 21 6 0.000000173 -0.000001547 -0.000000797 22 6 0.000000384 -0.000001019 -0.000000515 23 6 0.000001057 0.000000112 -0.000000138 24 6 0.000001405 0.000000759 -0.000000021 25 6 0.000001138 0.000000221 -0.000000224 26 6 0.000000098 0.000000399 0.000000159 27 6 0.000000485 0.000001556 0.000000497 28 6 0.000000578 0.000001894 0.000000727 29 6 0.000000162 0.000001235 0.000000448 30 6 -0.000000447 0.000000171 0.000000165 31 6 -0.000000515 -0.000000249 0.000000161 32 1 -0.000002861 0.000003008 0.000002099 33 1 -0.000002583 0.000000816 0.000001174 34 1 0.000000518 0.000000563 0.000000117 35 1 0.000000134 -0.000001773 -0.000000780 36 1 -0.000000003 -0.000003410 -0.000001440 37 1 -0.000000337 -0.000002404 -0.000000894 38 1 -0.000000021 -0.000001397 -0.000000588 39 1 0.000001867 0.000001626 0.000000122 40 1 0.000001587 0.000000593 -0.000000216 41 1 0.000000882 0.000002107 0.000000606 42 1 0.000000158 0.000001598 0.000000609 43 1 -0.000000812 -0.000000417 0.000000044 44 1 -0.000001872 -0.000000924 0.000000170 45 1 -0.000001507 -0.000000584 0.000000201 46 1 0.000002327 -0.000000187 -0.000000757 47 1 0.000002353 -0.000001653 -0.000001377 48 1 0.000002012 -0.000000602 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003410 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000077 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= -2.91D-11 DEPred=-6.52D-12 R= 4.46D+00 Trust test= 4.46D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.33139561D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18812 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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 0.000353 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.170463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.946427 6.664000 2 9 0 -2.012771 10.802671 2.890081 3 9 0 2.348951 9.531809 -0.058573 4 8 0 1.107062 8.410615 4.440545 5 7 0 1.134699 11.169446 5.058023 6 7 0 2.181937 10.899814 5.862994 7 7 0 2.704258 12.552553 4.414228 8 7 0 -0.482838 7.355946 6.490475 9 7 0 3.712442 4.226458 12.040544 10 6 0 3.095926 11.753356 5.441931 11 6 0 1.464806 12.150838 4.199213 12 6 0 -0.086640 10.392498 5.137521 13 6 0 -0.045104 9.172600 4.181972 14 6 0 -1.330120 8.307399 4.365565 15 6 0 -1.303096 7.078810 3.446433 16 6 0 -1.462970 7.860292 5.798199 17 6 0 -2.194811 7.255364 8.035209 18 6 0 -0.875947 7.013121 7.769415 19 6 0 2.938046 4.699596 11.321388 20 6 0 0.107557 6.424902 8.696864 21 6 0 -0.142958 6.372898 10.074320 22 6 0 0.779610 5.805022 10.938663 23 6 0 1.975830 5.286843 10.428249 24 6 0 2.242504 5.341006 9.055935 25 6 0 1.310325 5.907965 8.199600 26 6 0 0.060295 9.664762 2.743497 27 6 0 1.174467 9.354215 1.964869 28 6 0 1.264582 9.844081 0.671028 29 6 0 0.284926 10.642504 0.103249 30 6 0 -0.831514 10.958398 0.871065 31 6 0 -0.921438 10.467687 2.162823 32 1 0 4.075798 11.805629 5.894778 33 1 0 0.778558 12.534870 3.456744 34 1 0 0.975835 7.977022 5.303241 35 1 0 -2.195580 8.927462 4.118276 36 1 0 -2.751374 7.050572 8.937657 37 1 0 -1.057070 6.793649 10.479155 38 1 0 0.584448 5.767881 12.004320 39 1 0 3.171607 4.938247 8.668753 40 1 0 1.506030 5.947465 7.134341 41 1 0 1.965188 8.737759 2.372420 42 1 0 0.398062 11.004587 -0.911451 43 1 0 -1.631123 11.579090 0.484352 44 1 0 -0.934563 11.038113 4.903036 45 1 0 -0.171739 10.052247 6.171085 46 1 0 -0.414900 6.478799 3.655030 47 1 0 -2.190726 6.464254 3.610632 48 1 0 -1.282664 7.385467 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827405 0.000000 3 F 8.713492 5.416112 0.000000 4 O 4.661107 4.226018 4.800149 0.000000 5 N 5.455223 3.839409 5.507796 2.827223 0.000000 6 N 5.986327 5.142298 6.079826 3.061834 1.348105 7 N 7.641825 5.256946 5.408982 4.439299 2.188829 8 N 2.555538 5.213775 7.459452 2.800414 4.383050 9 N 9.343931 12.639447 13.281359 9.058431 10.178677 10 C 7.259385 5.789173 5.979028 4.016500 2.082005 11 C 6.584765 3.952837 5.076393 3.765035 1.345234 12 C 4.072808 2.988179 5.802782 2.416311 1.449702 13 C 4.022314 2.863185 4.882904 1.405335 2.479273 14 C 2.842520 2.978162 5.882834 2.440518 3.840071 15 C 3.723078 3.831489 5.624920 2.927597 5.027263 16 C 1.734243 4.173372 7.185158 2.958233 4.271563 17 C 1.717014 6.252109 9.557054 5.015833 5.938798 18 C 2.539577 6.281796 8.832958 4.119064 5.354380 19 C 8.188858 11.525843 12.377432 8.029332 9.183723 20 C 3.984579 7.574918 9.556903 4.801908 6.066868 21 C 4.696787 8.644790 10.902470 6.119989 7.057091 22 C 6.071793 9.876921 11.717123 7.008700 7.967752 23 C 6.755484 10.156637 11.319558 6.809208 8.009485 24 C 6.293528 9.271187 10.032369 5.658053 7.154108 25 C 4.977556 7.949347 9.077908 4.520517 6.130541 26 C 5.240639 2.369373 3.620390 2.355541 2.962338 27 C 6.417450 3.621123 2.346331 2.650264 3.586677 28 C 7.575659 4.072363 1.343758 4.035951 4.584669 29 C 7.801432 3.615453 2.349474 4.946652 5.054658 30 C 6.868331 2.344364 3.607595 4.794836 4.630459 31 C 5.548511 1.353561 4.062746 3.678909 3.619717 32 H 8.064246 6.863294 6.602624 4.738597 3.123292 33 H 6.733554 3.333637 4.882823 4.252676 2.134318 34 H 4.167526 4.768585 5.749075 0.974407 3.205768 35 H 2.834135 2.249065 6.201941 3.358338 4.123152 36 H 2.452942 7.155205 10.634942 6.079577 6.864273 37 H 4.417859 8.635953 11.407989 6.615351 7.303433 38 H 6.771306 10.731450 12.759075 8.029188 8.816503 39 H 7.120642 9.729455 9.896655 5.847857 7.484264 40 H 4.918406 7.346341 8.080597 3.671896 5.631880 41 H 6.582740 4.511761 2.586023 2.262862 3.716891 42 H 8.833890 4.506055 2.588908 5.989593 6.017011 43 H 7.290996 2.556563 4.508561 5.760934 5.360602 44 H 4.095695 2.295638 6.137425 3.359446 2.079210 45 H 3.531214 3.836343 6.740428 2.706484 2.047882 46 H 4.207310 4.672709 5.545322 2.581727 5.135350 47 H 3.480883 4.401446 6.594060 3.918224 5.940726 48 H 4.619008 3.528771 4.881748 3.306452 5.218856 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478142 6.439961 0.000000 9 N 9.221619 11.335828 7.628718 0.000000 10 C 1.319548 1.359518 5.765779 10.028759 0.000000 11 C 2.201706 1.320548 5.659875 11.372518 2.088753 12 C 2.435184 3.602513 3.347851 10.005239 3.474669 13 C 3.281587 4.363143 2.970021 10.017017 4.256039 14 C 4.614916 5.856612 2.477578 10.049220 5.711660 15 C 5.708353 6.852546 3.164778 10.351342 6.721963 16 C 4.746392 6.426389 1.301641 8.885747 6.005531 17 C 6.095609 8.072954 2.308067 7.753233 7.412754 18 C 5.300139 7.400031 1.381214 6.860128 6.607783 19 C 8.295087 10.460996 6.488171 1.157901 9.184143 20 C 5.688471 7.914034 2.466488 5.385959 6.922237 21 C 6.605556 8.850504 3.731736 4.830874 7.803764 22 C 7.327062 9.581320 4.877040 3.508206 8.423899 23 C 7.238057 9.459894 5.082548 2.596100 8.242195 24 C 6.410841 8.588660 4.250771 3.508679 7.409966 25 C 5.580142 7.773200 2.869354 4.832233 6.705349 26 C 3.969632 4.256903 4.434576 11.373144 4.567146 27 C 4.312685 4.309175 5.217360 11.586822 4.640888 28 C 5.377046 4.839425 6.565840 12.915712 5.455334 29 C 6.069557 5.299623 7.224097 13.979003 6.134919 30 C 5.831267 5.253286 6.684085 13.810279 6.078614 31 C 4.848601 4.749859 5.348259 12.569613 5.342724 32 H 2.099577 2.151986 6.398101 9.764543 1.080719 33 H 3.230003 2.150677 6.133180 12.301180 3.149908 34 H 3.211031 4.971245 1.980652 8.182115 4.332981 35 H 5.108510 6.102236 3.321216 10.943788 6.143108 36 H 6.971927 8.972019 3.350852 7.706130 8.278115 37 H 6.975722 9.170382 4.068845 5.637078 8.198763 38 H 8.161163 10.398791 5.836398 3.487355 9.230298 39 H 6.662732 8.734818 4.893376 3.488284 7.540810 40 H 5.157415 7.243062 2.520709 5.648093 6.253031 41 H 4.111638 4.389517 4.986041 10.810984 4.449077 42 H 7.006161 6.006463 8.299221 14.989407 6.942951 43 H 6.628019 5.931871 7.431488 14.702397 6.852222 44 H 3.263927 3.971584 4.035143 10.905840 4.128780 45 H 2.520531 4.196360 2.732916 9.136588 3.755406 46 H 5.582476 6.869936 2.968795 9.613784 6.583302 47 H 6.623255 7.853281 3.464894 10.531788 7.699152 48 H 6.029796 6.830698 4.169745 11.309464 6.893069 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755135 2.547508 1.559982 0.000000 15 C 5.826957 3.914087 2.550984 1.534590 0.000000 16 C 5.434834 2.956831 2.518866 1.506651 2.483360 17 C 7.216185 4.762624 4.810870 3.914174 4.677947 18 C 6.679941 4.355463 4.268887 3.669826 4.344530 19 C 10.412340 8.932976 8.937461 8.922834 9.255423 20 C 7.406574 5.333709 5.287476 4.936686 5.475816 21 C 8.395617 6.366502 6.524391 6.143414 6.765584 22 C 9.282191 7.446380 7.594314 7.342919 7.879956 23 C 9.283128 7.636314 7.628844 7.537188 7.918854 24 C 8.400380 6.804150 6.608312 6.600205 6.859866 25 C 7.416227 5.607038 5.351296 5.237276 5.549185 26 C 3.205048 2.506500 1.523989 2.531164 3.006676 27 C 3.591336 3.568494 2.536905 3.623827 3.675707 28 C 4.220107 4.698524 3.806954 4.769012 4.684290 29 C 4.521516 5.054153 4.348048 5.121369 5.137958 30 C 4.215633 4.367806 3.843126 4.414513 4.680397 31 C 3.560062 3.090530 2.553855 3.112224 3.643872 32 H 3.132314 4.460523 5.181542 6.618161 7.567676 33 H 1.081516 2.857155 3.536839 4.810820 5.839690 34 H 4.344965 2.644020 1.931054 2.511138 3.073768 35 H 4.878026 2.762756 2.165340 1.093001 2.159957 36 H 8.138903 5.719293 5.868853 4.950111 5.679071 37 H 8.631166 6.513563 6.807202 6.304124 7.042800 38 H 10.121110 8.306044 8.554389 8.274376 8.861082 39 H 8.655139 7.268743 6.957599 7.080548 7.202611 40 H 6.862836 5.126617 4.639396 4.612933 4.771980 41 H 3.903416 3.820202 2.739496 3.875163 3.819332 42 H 5.345158 6.099152 5.430979 6.173194 6.107112 43 H 4.869483 5.044345 4.688182 5.085114 5.397597 44 H 2.736877 1.091227 2.188883 2.811074 4.234808 45 H 3.312196 1.091452 2.178620 2.765184 4.188679 46 H 6.000121 4.197925 2.769654 2.164778 1.091979 47 H 6.785763 4.710591 3.502180 2.169735 1.092029 48 H 5.787984 4.239839 2.811941 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715929 3.024372 2.501949 3.721250 1.401017 22 C 5.973078 4.402354 3.774189 2.455055 2.421067 23 C 6.315484 5.195764 4.264044 1.438199 2.789859 24 C 5.539872 4.939273 3.765082 2.455089 2.421108 25 C 4.155655 3.758789 2.487211 3.722256 1.400410 26 C 3.861043 6.236418 5.759132 10.320588 6.778016 27 C 4.886953 7.253016 6.586173 10.598120 7.418823 28 C 6.137007 8.538151 7.936202 11.945559 8.800202 29 C 6.574824 8.974286 8.560967 12.969342 9.574437 30 C 5.854370 8.178997 7.946975 12.751134 9.092720 31 C 4.506410 6.813620 6.585588 11.491118 7.752202 32 H 6.800953 8.037842 7.141581 9.013228 7.249196 33 H 5.688457 7.594501 7.199044 11.309621 8.077178 34 H 2.491260 4.247050 3.231132 7.128105 3.831404 35 H 2.120781 4.258905 4.328620 9.803764 5.703571 36 H 3.488814 1.079868 2.209845 6.601421 2.936482 37 H 4.818073 2.735052 2.724641 4.588613 2.160762 38 H 6.861926 5.068602 4.649494 2.673397 3.405637 39 H 6.185283 5.879529 4.636444 2.673570 3.405780 40 H 3.776127 4.027205 2.685657 4.597740 2.150616 41 H 4.925259 7.181244 6.338295 9.865964 6.985606 42 H 7.639989 10.041035 9.639104 13.994526 10.647893 43 H 6.488044 8.719392 8.630789 13.625201 9.850585 44 H 3.343513 5.070298 4.941673 9.816779 6.063074 45 H 2.571184 3.923052 3.505261 8.052779 4.428905 46 H 2.756836 4.791357 4.174473 8.554581 5.069118 47 H 2.695181 4.494747 4.396064 9.427305 5.581524 48 H 3.437662 5.711749 5.399381 10.229879 6.521331 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407397 1.386978 0.000000 26 C 8.038572 9.087120 9.049357 7.956367 6.741302 27 C 8.739970 9.658243 9.424145 8.217650 7.125095 28 C 10.121867 11.044163 10.792482 9.567690 8.495558 29 C 10.855178 11.876537 11.753633 10.587190 9.434946 30 C 10.305378 11.424076 11.462437 10.392149 9.154331 31 C 8.942322 10.082131 10.176078 9.154692 7.887618 32 H 8.048667 8.503700 8.213209 7.425984 6.909593 33 H 9.089082 10.063298 10.127647 9.232863 8.166598 34 H 5.156366 6.042687 5.873905 4.757704 3.575161 35 H 6.798053 8.069639 8.394673 7.545843 6.169761 36 H 2.924907 4.245382 5.261089 5.279718 4.283419 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875672 3.392191 2.145393 1.083807 41 H 8.328032 9.131651 8.763864 7.502281 6.510961 42 H 11.934505 12.946283 12.797294 11.611499 10.479457 43 H 11.013019 12.183765 12.307867 11.286750 10.016928 44 H 7.009498 8.170216 8.489728 7.732876 6.498099 45 H 5.364111 6.455524 6.741259 6.028824 4.846283 46 H 6.425920 7.411621 7.280992 6.125859 4.894423 47 H 6.780927 7.934577 8.076286 7.111016 5.798746 48 H 7.825986 8.926879 8.916426 7.805844 6.523963 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535174 5.465468 6.248053 7.018930 7.073698 33 H 3.043377 3.535393 3.903432 3.882094 3.429771 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742736 4.022002 4.969551 5.021426 4.065680 36 H 7.287461 8.326991 9.605663 10.008389 9.166617 37 H 8.326596 9.166752 10.530650 11.147828 10.474321 38 H 10.060977 10.677102 12.063229 12.864181 12.365103 39 H 8.193220 8.272328 9.574318 10.688280 10.633490 40 H 5.931943 6.199946 7.550916 8.542291 8.354770 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916487 4.968060 4.034075 45 H 3.457216 4.471217 5.688320 6.113557 5.417252 46 H 3.347695 3.694693 4.801048 5.517368 5.290636 47 H 4.007776 4.731272 5.657178 5.990689 5.435992 48 H 2.667941 3.178253 3.939111 4.281673 3.911740 31 32 33 34 35 31 C 0.000000 32 H 6.378867 0.000000 33 H 2.972787 4.165045 0.000000 34 H 4.434556 4.961645 4.921631 0.000000 35 H 2.796342 7.125307 4.721919 3.516440 0.000000 36 H 7.805365 8.858891 8.519293 5.287662 5.201736 37 H 9.092763 8.513683 9.254481 5.685346 6.805156 38 H 11.009584 9.272024 10.903709 7.066678 8.938747 39 H 9.468624 7.461462 9.518424 5.038078 8.088719 40 H 7.144298 6.516004 7.579435 2.784445 5.628405 41 H 3.371822 5.125769 4.123336 3.185475 4.516192 42 H 3.388289 7.777670 4.644100 6.937029 6.028232 43 H 2.134511 7.867210 3.944007 6.556891 4.533779 44 H 2.798987 5.164916 2.695705 3.630436 2.580865 45 H 4.098878 4.603506 3.799227 2.525201 3.094366 46 H 4.288879 7.318330 6.175731 2.625912 3.062902 47 H 4.442377 8.544995 6.759638 3.896216 2.514979 48 H 3.112233 7.776667 5.646712 3.726881 2.483868 36 37 38 39 40 36 H 0.000000 37 H 2.304971 0.000000 38 H 4.709291 2.464327 0.000000 39 H 6.294119 4.960019 4.302057 0.000000 40 H 4.753343 4.298056 4.959662 2.479332 0.000000 41 H 8.258020 8.867512 10.173500 7.452218 5.538272 42 H 11.070596 12.230917 13.938255 11.673617 9.567489 43 H 9.655092 11.096220 13.091546 11.582376 9.261711 44 H 5.956463 7.008823 8.972791 8.261333 6.070413 45 H 4.828922 5.473732 7.276966 6.600705 4.537841 46 H 5.804496 6.861501 8.438882 6.354034 4.009725 47 H 5.388440 6.969239 8.867949 7.527809 5.133186 48 H 6.710656 8.105673 9.918618 8.071458 5.681116 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965339 4.505843 0.000000 45 H 4.552383 7.168956 6.066299 1.778140 0.000000 46 H 3.523182 6.480464 6.127428 4.755514 4.377121 47 H 4.896286 6.911272 6.020659 4.916141 4.848291 48 H 3.518224 5.184312 4.622874 4.442620 4.751846 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359445 0.0722542 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996480910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000006 -0.000022 0.000026 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2198. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2863 2408. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000003029 -0.000001362 2 9 -0.000000854 -0.000001376 -0.000000168 3 9 0.000001290 0.000002978 0.000000792 4 8 0.000000545 0.000000579 0.000000406 5 7 -0.000002015 0.000000971 0.000000983 6 7 -0.000002139 0.000001542 0.000001278 7 7 -0.000002868 0.000002557 0.000002201 8 7 0.000000486 -0.000000929 -0.000000539 9 7 0.000001024 0.000001342 -0.000000058 10 6 -0.000002708 0.000002012 0.000001377 11 6 -0.000002633 0.000000832 0.000001302 12 6 -0.000001474 -0.000000811 0.000000181 13 6 -0.000000364 0.000000570 -0.000000079 14 6 0.000000784 -0.000001193 -0.000000630 15 6 0.000002080 -0.000000708 -0.000000736 16 6 0.000000422 -0.000001686 -0.000000693 17 6 -0.000000084 -0.000002694 -0.000001095 18 6 0.000000499 -0.000001524 -0.000001078 19 6 0.000001755 0.000000421 0.000000500 20 6 0.000000742 -0.000001040 -0.000000340 21 6 0.000000146 -0.000001448 -0.000000899 22 6 0.000000504 -0.000000977 -0.000000559 23 6 0.000000581 0.000000338 -0.000000281 24 6 0.000001345 0.000000686 -0.000000147 25 6 0.000001089 0.000000164 -0.000000334 26 6 -0.000000237 0.000000415 0.000000169 27 6 0.000000759 0.000001503 0.000000329 28 6 0.000000173 0.000001996 0.000000996 29 6 0.000000217 0.000001278 0.000000307 30 6 -0.000000287 0.000000069 0.000000193 31 6 -0.000000567 -0.000000256 0.000000207 32 1 -0.000002898 0.000003062 0.000002071 33 1 -0.000002660 0.000000939 0.000001009 34 1 0.000000467 0.000000611 0.000000016 35 1 0.000000065 -0.000001699 -0.000000891 36 1 0.000000109 -0.000003413 -0.000001430 37 1 -0.000000306 -0.000002306 -0.000000940 38 1 0.000000072 -0.000001380 -0.000000549 39 1 0.000001853 0.000001552 0.000000178 40 1 0.000001479 0.000000582 -0.000000215 41 1 0.000000896 0.000002140 0.000000591 42 1 0.000000139 0.000001578 0.000000673 43 1 -0.000000801 -0.000000449 0.000000060 44 1 -0.000001980 -0.000000790 -0.000000029 45 1 -0.000001480 -0.000000529 0.000000251 46 1 0.000002293 -0.000000182 -0.000000786 47 1 0.000002269 -0.000001689 -0.000001376 48 1 0.000002042 -0.000000608 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003413 RMS 0.000001295 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 0.000000104 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= 5.32D-11 DEPred=-5.17D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.56630162D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50091 0.49909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 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D98 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11077 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02590 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.837358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963151 7.946438 6.664000 2 9 0 -2.012773 10.802663 2.890083 3 9 0 2.348957 9.531828 -0.058572 4 8 0 1.107067 8.410617 4.440544 5 7 0 1.134690 11.169451 5.058023 6 7 0 2.181932 10.899818 5.862988 7 7 0 2.704236 12.552575 4.414236 8 7 0 -0.482835 7.355936 6.490471 9 7 0 3.712431 4.226440 12.040547 10 6 0 3.095914 11.753371 5.441928 11 6 0 1.464786 12.150852 4.199220 12 6 0 -0.086644 10.392494 5.137520 13 6 0 -0.045101 9.172598 4.181970 14 6 0 -1.330113 8.307391 4.365560 15 6 0 -1.303078 7.078799 3.446432 16 6 0 -1.462965 7.860286 5.798196 17 6 0 -2.194805 7.255376 8.035210 18 6 0 -0.875944 7.013122 7.769414 19 6 0 2.938038 4.699582 11.321390 20 6 0 0.107558 6.424900 8.696864 21 6 0 -0.142939 6.372936 10.074325 22 6 0 0.779626 5.805056 10.938668 23 6 0 1.975824 5.286832 10.428250 24 6 0 2.242480 5.340955 9.055931 25 6 0 1.310305 5.907919 8.199596 26 6 0 0.060298 9.664762 2.743497 27 6 0 1.174472 9.354223 1.964868 28 6 0 1.264586 9.844092 0.671029 29 6 0 0.284926 10.642511 0.103251 30 6 0 -0.831515 10.958399 0.871067 31 6 0 -0.921438 10.467684 2.162824 32 1 0 4.075788 11.805647 5.894772 33 1 0 0.778532 12.534886 3.456757 34 1 0 0.975840 7.977020 5.303239 35 1 0 -2.195576 8.927447 4.118266 36 1 0 -2.751366 7.050592 8.937661 37 1 0 -1.057034 6.793723 10.479162 38 1 0 0.584479 5.767946 12.004329 39 1 0 3.171568 4.938162 8.668746 40 1 0 1.505994 5.947389 7.134333 41 1 0 1.965195 8.737770 2.372419 42 1 0 0.398061 11.004598 -0.911448 43 1 0 -1.631128 11.579088 0.484355 44 1 0 -0.934571 11.038105 4.903034 45 1 0 -0.171742 10.052243 6.171084 46 1 0 -0.414883 6.478790 3.655039 47 1 0 -2.190708 6.464242 3.610624 48 1 0 -1.282636 7.385453 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827389 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661104 4.226017 4.800151 0.000000 5 N 5.455205 3.839403 5.507795 2.827226 0.000000 6 N 5.986314 5.142291 6.079817 3.061830 1.348105 7 N 7.641806 5.256938 5.408987 4.439308 2.188829 8 N 2.555538 5.213773 7.459457 2.800418 4.383056 9 N 9.343931 12.639449 13.281373 9.058438 10.178693 10 C 7.259370 5.789165 5.979021 4.016501 2.082005 11 C 6.584744 3.952831 5.076401 3.765044 1.345234 12 C 4.072790 2.988174 5.802782 2.416311 1.449703 13 C 4.022306 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723088 3.831496 5.624923 2.927592 5.027263 16 C 1.734242 4.173367 7.185160 2.958234 4.271561 17 C 1.717015 6.252097 9.557055 5.015832 5.938784 18 C 2.539577 6.281789 8.832962 4.119066 5.354377 19 C 8.188858 11.525844 12.377445 8.029339 9.183738 20 C 3.984579 7.574914 9.556910 4.801912 6.066871 21 C 4.696788 8.644773 10.902465 6.119980 7.057066 22 C 6.071794 9.876907 11.717121 7.008693 7.967734 23 C 6.755483 10.156636 11.319569 6.809214 8.009497 24 C 6.293526 9.271199 10.032393 5.658073 7.154148 25 C 4.977554 7.949358 9.077932 4.520539 6.130582 26 C 5.240632 2.369373 3.620390 2.355542 2.962337 27 C 6.417446 3.621123 2.346331 2.650265 3.586676 28 C 7.575655 4.072362 1.343759 4.035952 4.584667 29 C 7.801426 3.615453 2.349474 4.946654 5.054655 30 C 6.868321 2.344365 3.607595 4.794836 4.630454 31 C 5.548500 1.353561 4.062747 3.678909 3.619712 32 H 8.064233 6.863286 6.602613 4.738597 3.123292 33 H 6.733531 3.333632 4.882840 4.252689 2.134318 34 H 4.167524 4.768583 5.749077 0.974407 3.205772 35 H 2.834133 2.249063 6.201937 3.358337 4.123153 36 H 2.452943 7.155191 10.634944 6.079575 6.864256 37 H 4.417861 8.635923 11.407972 6.615330 7.303382 38 H 6.771308 10.731429 12.759066 8.029175 8.816470 39 H 7.120639 9.729476 9.896692 5.847888 7.484327 40 H 4.918401 7.346364 8.080635 3.671939 5.631950 41 H 6.582740 4.511761 2.586023 2.262864 3.716892 42 H 8.833883 4.506055 2.588908 5.989594 6.017008 43 H 7.290984 2.556563 4.508561 5.760934 5.360596 44 H 4.095673 2.295631 6.137423 3.359446 2.079210 45 H 3.531195 3.836339 6.740428 2.706484 2.047882 46 H 4.207316 4.672717 5.545336 2.581725 5.135352 47 H 3.480901 4.401447 6.594061 3.918222 5.940726 48 H 4.619019 3.528783 4.881744 3.306441 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478149 6.439971 0.000000 9 N 9.221640 11.335855 7.628719 0.000000 10 C 1.319547 1.359518 5.765788 10.028787 0.000000 11 C 2.201706 1.320549 5.659883 11.372538 2.088753 12 C 2.435184 3.602513 3.347854 10.005247 3.474669 13 C 3.281583 4.363146 2.970024 10.017024 4.256037 14 C 4.614914 5.856614 2.477577 10.049220 5.711660 15 C 5.708347 6.852549 3.164771 10.351332 6.721960 16 C 4.746391 6.426389 1.301641 8.885748 6.005531 17 C 6.095600 8.072941 2.308067 7.753233 7.412744 18 C 5.300139 7.400030 1.381214 6.860128 6.607784 19 C 8.295106 10.461021 6.488172 1.157901 9.184168 20 C 5.688478 7.914041 2.466488 5.385959 6.922246 21 C 6.605532 8.850478 3.731733 4.830875 7.803740 22 C 7.327046 9.581303 4.877038 3.508206 8.423883 23 C 7.238073 9.459914 5.082548 2.596100 8.242216 24 C 6.410890 8.588715 4.250774 3.508679 7.410024 25 C 5.580191 7.773252 2.869358 4.832234 6.705404 26 C 3.969626 4.256905 4.434578 11.373151 4.567142 27 C 4.312677 4.309180 5.217365 11.586833 4.640883 28 C 5.377037 4.839429 6.565844 12.915723 5.455326 29 C 6.069548 5.299622 7.224099 13.979013 6.134911 30 C 5.831258 5.253282 6.684086 13.810286 6.078605 31 C 4.848594 4.749856 5.348259 12.569618 5.342717 32 H 2.099577 2.151986 6.398110 9.764577 1.080719 33 H 3.230004 2.150677 6.133187 12.301198 3.149908 34 H 3.211032 4.971255 1.980656 8.182121 4.332986 35 H 5.108511 6.102237 3.321218 10.943791 6.143109 36 H 6.971914 8.972000 3.350852 7.706128 8.278101 37 H 6.975671 9.170325 4.068839 5.637079 8.198708 38 H 8.161130 10.398754 5.836394 3.487354 9.230261 39 H 6.662807 8.734903 4.893380 3.488284 7.540898 40 H 5.157496 7.243148 2.520715 5.648094 6.253120 41 H 4.111630 4.389526 4.986047 10.810996 4.449074 42 H 7.006151 6.006461 8.299223 14.989418 6.942942 43 H 6.628011 5.931864 7.431488 14.702403 6.852213 44 H 3.263928 3.971581 4.035144 10.905847 4.128779 45 H 2.520534 4.196359 2.732920 9.136595 3.755407 46 H 5.582471 6.869945 2.968784 9.613768 6.583302 47 H 6.623252 7.853284 3.464891 10.531781 7.699151 48 H 6.029785 6.830698 4.169738 11.309451 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534590 0.000000 16 C 5.434832 2.956827 2.518865 1.506650 2.483360 17 C 7.216170 4.762610 4.810865 3.914174 4.677952 18 C 6.679938 4.355458 4.268886 3.669825 4.344528 19 C 10.412358 8.932984 8.937467 8.922834 9.255414 20 C 7.406578 5.333709 5.287478 4.936685 5.475812 21 C 8.395591 6.366479 6.524379 6.143410 6.765584 22 C 9.282173 7.446363 7.594306 7.342916 7.879954 23 C 9.283143 7.636319 7.628848 7.537187 7.918846 24 C 8.400425 6.804176 6.608329 6.600208 6.859851 25 C 7.416271 5.607066 5.351315 5.237280 5.549170 26 C 3.205053 2.506499 1.523988 2.531163 3.006679 27 C 3.591344 3.568494 2.536906 3.623828 3.675709 28 C 4.220113 4.698523 3.806954 4.769012 4.684294 29 C 4.521518 5.054151 4.348048 5.121369 5.137963 30 C 4.215631 4.367803 3.843125 4.414513 4.680403 31 C 3.560060 3.090527 2.553853 3.112223 3.643878 32 H 3.132314 4.460523 5.181540 6.618160 7.567671 33 H 1.081516 2.857155 3.536846 4.810823 5.839700 34 H 4.344974 2.644021 1.931054 2.511136 3.073759 35 H 4.878026 2.762759 2.165340 1.093001 2.159957 36 H 8.138882 5.719276 5.868847 4.950112 5.679078 37 H 8.631111 6.513520 6.807179 6.304117 7.042804 38 H 10.121074 8.306016 8.554374 8.274371 8.861083 39 H 8.655210 7.268785 6.957626 7.080553 7.202592 40 H 6.862910 5.126667 4.639431 4.612940 4.771958 41 H 3.903427 3.820202 2.739498 3.875164 3.819332 42 H 5.345160 6.099150 5.430978 6.173194 6.107118 43 H 4.869479 5.044342 4.688180 5.085113 5.397604 44 H 2.736873 1.091228 2.188882 2.811073 4.234807 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000131 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787987 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715926 3.024375 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939270 3.765082 2.455089 2.421107 25 C 4.155657 3.758785 2.487210 3.722256 1.400410 26 C 3.861042 6.236414 5.759131 10.320594 6.778018 27 C 4.886954 7.253016 6.586176 10.598129 7.418828 28 C 6.137007 8.538150 7.936204 11.945569 8.800206 29 C 6.574823 8.974282 8.560966 12.969351 9.574440 30 C 5.854368 8.178990 7.946972 12.751140 9.092721 31 C 4.506407 6.813612 6.585585 11.491123 7.752201 32 H 6.800954 8.037834 7.141584 9.013258 7.249208 33 H 5.688455 7.594484 7.199040 11.309638 8.077181 34 H 2.491260 4.247049 3.231134 7.128111 3.831408 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735059 2.724640 4.588614 2.160761 38 H 6.861924 5.068606 4.649495 2.673397 3.405637 39 H 6.185286 5.879524 4.636443 2.673570 3.405780 40 H 3.776130 4.027199 2.685655 4.597741 2.150616 41 H 4.925262 7.181247 6.338300 9.865976 6.985614 42 H 7.639989 10.041031 9.639104 13.994536 10.647896 43 H 6.488041 8.719383 8.630784 13.625206 9.850584 44 H 3.343508 5.070282 4.941666 9.816786 6.063072 45 H 2.571181 3.923036 3.505255 8.052786 4.428904 46 H 2.756833 4.791358 4.174466 8.554566 5.069107 47 H 2.695184 4.494760 4.396067 9.427300 5.581524 48 H 3.437662 5.711754 5.399378 10.229867 6.521324 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038561 9.087112 9.049362 7.956385 6.741321 27 C 8.739962 9.658239 9.424153 8.217672 7.125117 28 C 10.121859 11.044158 10.792490 9.567712 8.495580 29 C 10.855168 11.876530 11.753640 10.587210 9.434965 30 C 10.305365 11.424067 11.462441 10.392166 9.154347 31 C 8.942308 10.082121 10.176081 9.154707 7.887633 32 H 8.048644 8.503686 8.213234 7.426048 6.909653 33 H 9.089056 10.063280 10.127660 9.232905 8.166639 34 H 5.156357 6.042681 5.873910 4.757722 3.575183 35 H 6.798050 8.069637 8.394674 7.545847 6.169766 36 H 2.924912 4.245385 5.261086 5.279711 4.283411 37 H 1.084677 2.135867 3.386966 3.875941 3.403728 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328027 9.131649 8.763875 7.502305 6.510985 42 H 11.934495 12.946276 12.797301 11.611519 10.479477 43 H 11.013004 12.183754 12.307869 11.286765 10.016942 44 H 7.009475 8.170199 8.489732 7.732899 6.498123 45 H 5.364086 6.455506 6.741264 6.028851 4.846312 46 H 6.425915 7.411614 7.280977 6.125837 4.894401 47 H 6.780938 7.934585 8.076281 7.110999 5.798729 48 H 7.825984 8.926874 8.916415 7.805828 6.523949 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465460 6.248043 7.018919 7.073688 33 H 3.043388 3.535409 3.903447 3.882104 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742734 4.022000 4.969547 5.021422 4.065676 36 H 7.287455 8.326990 9.605661 10.008384 9.166608 37 H 8.326573 9.166732 10.530629 11.147806 10.474296 38 H 10.060962 10.677090 12.063217 12.864166 12.365086 39 H 8.193249 8.272361 9.574352 10.688311 10.633518 40 H 5.931977 6.199983 7.550952 8.542324 8.354799 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347704 3.694704 4.801061 5.517382 5.290650 47 H 4.007775 4.731273 5.657178 5.990690 5.435993 48 H 2.667940 3.178249 3.939109 4.281677 3.911748 31 32 33 34 35 31 C 0.000000 32 H 6.378859 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961650 4.921642 0.000000 35 H 2.796339 7.125307 4.721920 3.516440 0.000000 36 H 7.805356 8.858880 8.519270 5.287661 5.201736 37 H 9.092737 8.513629 9.254427 5.685328 6.805150 38 H 11.009566 9.271988 10.903674 7.066667 8.938744 39 H 9.468650 7.461561 9.518490 5.038106 8.088726 40 H 7.144327 6.516098 7.579504 2.784488 5.628413 41 H 3.371822 5.125762 4.123354 3.185478 4.516190 42 H 3.388289 7.777659 4.644110 6.937030 6.028227 43 H 2.134511 7.867199 3.944006 6.556891 4.533775 44 H 2.798983 5.164916 2.695698 3.630437 2.580866 45 H 4.098876 4.603508 3.799225 2.525203 3.094371 46 H 4.288891 7.318328 6.175747 2.625903 3.062902 47 H 4.442378 8.544993 6.759643 3.896212 2.514976 48 H 3.112241 7.776656 5.646722 3.726868 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304987 0.000000 38 H 4.709298 2.464329 0.000000 39 H 6.294110 4.960019 4.302056 0.000000 40 H 4.753332 4.298055 4.959662 2.479334 0.000000 41 H 8.258022 8.867496 10.173491 7.452254 5.538314 42 H 11.070591 12.230894 13.938241 11.673649 9.567521 43 H 9.655082 11.096192 13.091527 11.582402 9.261738 44 H 5.956444 7.008779 8.972763 8.261372 6.070457 45 H 4.828904 5.473685 7.276937 6.600746 4.537893 46 H 5.804499 6.861501 8.438878 6.354008 4.009693 47 H 5.388456 6.969260 8.867963 7.527783 5.133154 48 H 6.710664 8.105675 9.918616 8.071438 5.681095 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965335 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523191 6.480479 6.127441 4.755515 4.377118 47 H 4.896286 6.911273 6.020660 4.916139 4.848291 48 H 3.518215 5.184316 4.622885 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722541 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996170983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000013 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3500 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2612 501. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000032 -0.000003073 -0.000001227 2 9 -0.000001065 -0.000001314 -0.000000205 3 9 0.000001062 0.000003005 0.000000982 4 8 0.000000478 0.000000853 0.000000329 5 7 -0.000002144 0.000000590 0.000001113 6 7 -0.000002207 0.000001494 0.000001146 7 7 -0.000002819 0.000002160 0.000001880 8 7 0.000000570 -0.000000857 -0.000000754 9 7 0.000001206 0.000001259 0.000000073 10 6 -0.000002707 0.000002404 0.000001627 11 6 -0.000002529 0.000001232 0.000001276 12 6 -0.000001306 -0.000000201 0.000000303 13 6 -0.000000088 -0.000000057 0.000000101 14 6 0.000000556 -0.000001092 -0.000000646 15 6 0.000001895 -0.000000871 -0.000000900 16 6 0.000000632 -0.000001691 -0.000000553 17 6 -0.000000094 -0.000002668 -0.000001082 18 6 0.000000414 -0.000001431 -0.000001201 19 6 0.000001168 0.000000733 0.000000021 20 6 0.000000631 -0.000001006 -0.000000499 21 6 0.000000147 -0.000001551 -0.000000385 22 6 0.000000415 -0.000000997 -0.000000556 23 6 0.000000919 0.000000181 -0.000000221 24 6 0.000001361 0.000000742 -0.000000012 25 6 0.000001478 0.000000053 -0.000000409 26 6 -0.000000136 0.000000493 0.000000219 27 6 0.000000588 0.000001494 0.000000505 28 6 0.000000601 0.000001984 0.000000462 29 6 0.000000010 0.000001281 0.000000577 30 6 -0.000000369 0.000000092 0.000000218 31 6 -0.000000354 -0.000000231 -0.000000208 32 1 -0.000002890 0.000002996 0.000002104 33 1 -0.000002698 0.000000898 0.000001044 34 1 0.000000507 0.000000594 0.000000047 35 1 0.000000122 -0.000001787 -0.000000805 36 1 0.000000021 -0.000003424 -0.000001421 37 1 -0.000000346 -0.000002376 -0.000000930 38 1 -0.000000019 -0.000001391 -0.000000604 39 1 0.000001857 0.000001619 0.000000123 40 1 0.000001532 0.000000610 -0.000000214 41 1 0.000000922 0.000002080 0.000000648 42 1 0.000000177 0.000001575 0.000000641 43 1 -0.000000780 -0.000000451 0.000000071 44 1 -0.000001924 -0.000000917 0.000000157 45 1 -0.000001545 -0.000000602 0.000000174 46 1 0.000002333 -0.000000184 -0.000000756 47 1 0.000002366 -0.000001648 -0.000001382 48 1 0.000002023 -0.000000607 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003424 RMS 0.000001290 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 0.000000059 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= -2.64D-11 DEPred=-3.84D-11 R= 6.87D-01 Trust test= 6.87D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.68024248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86895 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 0.00000 0.00000 -0.00000 -0.00000 2.13678 A41 2.15833 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08672 0.00000 0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 0.00000 -0.00000 -0.00000 2.10289 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12958 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 -0.00000 0.00000 0.00000 0.00000 2.08794 A70 2.09484 0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 -0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12097 -0.00000 0.00000 -0.00000 -0.00000 3.12097 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23393 0.00000 0.00000 -0.00000 -0.00000 1.23393 D6 -0.88611 -0.00000 0.00000 -0.00000 -0.00000 -0.88611 D7 -2.98417 0.00000 0.00000 -0.00000 -0.00000 -2.98417 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 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-3.11077 D102 0.02590 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.584859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963159 7.946430 6.664002 2 9 0 -2.012773 10.802670 2.890079 3 9 0 2.348951 9.531808 -0.058573 4 8 0 1.107060 8.410618 4.440546 5 7 0 1.134698 11.169446 5.058025 6 7 0 2.181931 10.899812 5.863002 7 7 0 2.704265 12.552545 4.414234 8 7 0 -0.482838 7.355947 6.490474 9 7 0 3.712444 4.226458 12.040542 10 6 0 3.095925 11.753350 5.441939 11 6 0 1.464812 12.150834 4.199214 12 6 0 -0.086643 10.392501 5.137519 13 6 0 -0.045106 9.172602 4.181972 14 6 0 -1.330121 8.307400 4.365565 15 6 0 -1.303096 7.078810 3.446434 16 6 0 -1.462970 7.860293 5.798200 17 6 0 -2.194811 7.255367 8.035210 18 6 0 -0.875947 7.013123 7.769415 19 6 0 2.938049 4.699597 11.321386 20 6 0 0.107558 6.424904 8.696864 21 6 0 -0.142959 6.372894 10.074320 22 6 0 0.779609 5.805017 10.938661 23 6 0 1.975831 5.286844 10.428247 24 6 0 2.242507 5.341012 9.055934 25 6 0 1.310329 5.907972 8.199600 26 6 0 0.060293 9.664761 2.743496 27 6 0 1.174466 9.354215 1.964868 28 6 0 1.264581 9.844080 0.671027 29 6 0 0.284925 10.642502 0.103247 30 6 0 -0.831515 10.958396 0.871063 31 6 0 -0.921439 10.467686 2.162821 32 1 0 4.075796 11.805619 5.894791 33 1 0 0.778569 12.534867 3.456740 34 1 0 0.975832 7.977024 5.303242 35 1 0 -2.195582 8.927462 4.118275 36 1 0 -2.751373 7.050576 8.937659 37 1 0 -1.057073 6.793641 10.479155 38 1 0 0.584446 5.767872 12.004318 39 1 0 3.171613 4.938258 8.668752 40 1 0 1.506034 5.947477 7.134341 41 1 0 1.965187 8.737760 2.372420 42 1 0 0.398061 11.004584 -0.911453 43 1 0 -1.631125 11.579087 0.484349 44 1 0 -0.934564 11.038118 4.903029 45 1 0 -0.171747 10.052251 6.171083 46 1 0 -0.414900 6.478800 3.655033 47 1 0 -2.190726 6.464254 3.610633 48 1 0 -1.282663 7.385466 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827405 0.000000 3 F 8.713492 5.416112 0.000000 4 O 4.661106 4.226017 4.800150 0.000000 5 N 5.455220 3.839413 5.507799 2.827221 0.000000 6 N 5.986319 5.142300 6.079834 3.061832 1.348105 7 N 7.641823 5.256953 5.408984 4.439293 2.188829 8 N 2.555538 5.213775 7.459452 2.800413 4.383048 9 N 9.343931 12.639449 13.281357 9.058430 10.178674 10 C 7.259379 5.789178 5.979035 4.016495 2.082005 11 C 6.584765 3.952844 5.076391 3.765030 1.345234 12 C 4.072807 2.988177 5.802782 2.416311 1.449702 13 C 4.022313 2.863184 4.882905 1.405336 2.479273 14 C 2.842521 2.978162 5.882835 2.440518 3.840070 15 C 3.723079 3.831489 5.624920 2.927597 5.027263 16 C 1.734243 4.173372 7.185158 2.958232 4.271561 17 C 1.717014 6.252110 9.557054 5.015831 5.938794 18 C 2.539577 6.281796 8.832958 4.119062 5.354377 19 C 8.188859 11.525844 12.377430 8.029331 9.183720 20 C 3.984579 7.574919 9.556902 4.801907 6.066865 21 C 4.696788 8.644793 10.902471 6.119990 7.057091 22 C 6.071793 9.876923 11.717123 7.008700 7.967752 23 C 6.755484 10.156638 11.319556 6.809207 8.009482 24 C 6.293529 9.271186 10.032365 5.658050 7.154101 25 C 4.977557 7.949346 9.077905 4.520513 6.130534 26 C 5.240639 2.369373 3.620390 2.355542 2.962341 27 C 6.417450 3.621123 2.346331 2.650264 3.586679 28 C 7.575660 4.072363 1.343758 4.035952 4.584672 29 C 7.801433 3.615453 2.349474 4.946653 5.054662 30 C 6.868332 2.344364 3.607595 4.794836 4.630463 31 C 5.548512 1.353561 4.062746 3.678909 3.619720 32 H 8.064237 6.863299 6.602632 4.738592 3.123292 33 H 6.733558 3.333647 4.882816 4.252671 2.134318 34 H 4.167524 4.768584 5.749076 0.974407 3.205765 35 H 2.834135 2.249065 6.201941 3.358338 4.123153 36 H 2.452942 7.155206 10.634942 6.079575 6.864269 37 H 4.417859 8.635957 11.407992 6.615352 7.303436 38 H 6.771306 10.731454 12.759077 8.029189 8.816505 39 H 7.120642 9.729453 9.896650 5.847853 7.484255 40 H 4.918406 7.346338 8.080592 3.671890 5.631869 41 H 6.582740 4.511761 2.586023 2.262863 3.716891 42 H 8.833890 4.506055 2.588908 5.989594 6.017016 43 H 7.290996 2.556563 4.508561 5.760934 5.360606 44 H 4.095700 2.295635 6.137421 3.359446 2.079210 45 H 3.531208 3.836338 6.740430 2.706486 2.047882 46 H 4.207310 4.672709 5.545323 2.581727 5.135349 47 H 3.480885 4.401445 6.594060 3.918224 5.940726 48 H 4.619010 3.528771 4.881747 3.306451 5.218856 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478135 6.439956 0.000000 9 N 9.221612 11.335816 7.628719 0.000000 10 C 1.319548 1.359518 5.765772 10.028746 0.000000 11 C 2.201706 1.320549 5.659873 11.372512 2.088753 12 C 2.435183 3.602513 3.347852 10.005242 3.474669 13 C 3.281587 4.363142 2.970021 10.017018 4.256037 14 C 4.614913 5.856611 2.477577 10.049220 5.711658 15 C 5.708351 6.852544 3.164776 10.351340 6.721960 16 C 4.746386 6.426386 1.301640 8.885747 6.005526 17 C 6.095600 8.072949 2.308068 7.753234 7.412745 18 C 5.300130 7.400024 1.381214 6.860129 6.607773 19 C 8.295079 10.460985 6.488172 1.157901 9.184130 20 C 5.688462 7.914026 2.466489 5.385959 6.922226 21 C 6.605551 8.850500 3.731737 4.830875 7.803757 22 C 7.327057 9.581314 4.877041 3.508206 8.423890 23 C 7.238049 9.459883 5.082549 2.596100 8.242183 24 C 6.410830 8.588644 4.250771 3.508679 7.409950 25 C 5.580130 7.773185 2.869354 4.832234 6.705333 26 C 3.969636 4.256906 4.434575 11.373144 4.567150 27 C 4.312691 4.309176 5.217360 11.586821 4.640892 28 C 5.377054 4.839429 6.565840 12.915711 5.455340 29 C 6.069565 5.299630 7.224096 13.979003 6.134928 30 C 5.831273 5.253296 6.684085 13.810279 6.078622 31 C 4.848606 4.749867 5.348259 12.569613 5.342730 32 H 2.099577 2.151986 6.398091 9.764526 1.080719 33 H 3.230004 2.150677 6.133180 12.301176 3.149908 34 H 3.211027 4.971238 1.980650 8.182115 4.332974 35 H 5.108508 6.102239 3.321216 10.943789 6.143108 36 H 6.971916 8.972013 3.350853 7.706131 8.278105 37 H 6.975719 9.170383 4.068846 5.637078 8.198759 38 H 8.161160 10.398789 5.836399 3.487355 9.230292 39 H 6.662719 8.734799 4.893376 3.488284 7.540791 40 H 5.157399 7.243043 2.520708 5.648093 6.253011 41 H 4.111643 4.389513 4.986041 10.810982 4.449078 42 H 7.006169 6.006471 8.299220 14.989406 6.942961 43 H 6.628025 5.931882 7.431488 14.702398 6.852231 44 H 3.263927 3.971585 4.035148 10.905847 4.128780 45 H 2.520531 4.196360 2.732919 9.136595 3.755406 46 H 5.582473 6.869932 2.968793 9.613780 6.583297 47 H 6.623252 7.853280 3.464893 10.531786 7.699149 48 H 6.029795 6.830697 4.169743 11.309461 6.893068 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339164 1.550145 0.000000 14 C 4.755135 2.547508 1.559982 0.000000 15 C 5.826957 3.914087 2.550984 1.534590 0.000000 16 C 5.434833 2.956831 2.518866 1.506651 2.483360 17 C 7.216184 4.762625 4.810869 3.914174 4.677947 18 C 6.679938 4.355464 4.268887 3.669826 4.344529 19 C 10.412334 8.932980 8.937462 8.922834 9.255422 20 C 7.406570 5.333711 5.287476 4.936686 5.475815 21 C 8.395618 6.366507 6.524393 6.143415 6.765582 22 C 9.282190 7.446385 7.594316 7.342920 7.879954 23 C 9.283123 7.636317 7.628844 7.537188 7.918853 24 C 8.400370 6.804150 6.608311 6.600204 6.859864 25 C 7.416218 5.607037 5.351294 5.237276 5.549183 26 C 3.205050 2.506500 1.523989 2.531164 3.006676 27 C 3.591334 3.568494 2.536906 3.623828 3.675707 28 C 4.220108 4.698524 3.806954 4.769013 4.684290 29 C 4.521520 5.054153 4.348048 5.121370 5.137958 30 C 4.215640 4.367805 3.843126 4.414513 4.680396 31 C 3.560068 3.090529 2.553854 3.112224 3.643872 32 H 3.132314 4.460523 5.181541 6.618157 7.567672 33 H 1.081516 2.857156 3.536838 4.810822 5.839691 34 H 4.344959 2.644021 1.931054 2.511137 3.073766 35 H 4.878029 2.762756 2.165340 1.093001 2.159957 36 H 8.138901 5.719292 5.868853 4.950111 5.679071 37 H 8.631170 6.513571 6.807206 6.304126 7.042798 38 H 10.121112 8.306051 8.554392 8.274377 8.861080 39 H 8.655125 7.268741 6.957596 7.080547 7.202610 40 H 6.862822 5.126613 4.639392 4.612932 4.771979 41 H 3.903412 3.820202 2.739497 3.875163 3.819332 42 H 5.345162 6.099151 5.430979 6.173195 6.107112 43 H 4.869491 5.044344 4.688181 5.085114 5.397597 44 H 2.736878 1.091227 2.188883 2.811076 4.234809 45 H 3.312197 1.091452 2.178620 2.765182 4.188677 46 H 6.000119 4.197925 2.769654 2.164778 1.091979 47 H 6.785763 4.710591 3.502179 2.169735 1.092029 48 H 5.787984 4.239838 2.811940 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715929 3.024372 2.501950 3.721251 1.401017 22 C 5.973078 4.402354 3.774190 2.455055 2.421067 23 C 6.315484 5.195765 4.264044 1.438199 2.789860 24 C 5.539872 4.939274 3.765083 2.455089 2.421108 25 C 4.155655 3.758790 2.487211 3.722256 1.400410 26 C 3.861043 6.236418 5.759131 10.320588 6.778016 27 C 4.886953 7.253016 6.586173 10.598119 7.418823 28 C 6.137007 8.538151 7.936202 11.945558 8.800201 29 C 6.574824 8.974286 8.560966 12.969342 9.574437 30 C 5.854370 8.178997 7.946975 12.751134 9.092721 31 C 4.506410 6.813620 6.585588 11.491119 7.752202 32 H 6.800946 8.037830 7.141568 9.013211 7.249181 33 H 5.688459 7.594504 7.199044 11.309618 8.077178 34 H 2.491258 4.247048 3.231130 7.128105 3.831403 35 H 2.120782 4.258906 4.328620 9.803766 5.703571 36 H 3.488814 1.079868 2.209845 6.601422 2.936482 37 H 4.818074 2.735051 2.724641 4.588613 2.160762 38 H 6.861927 5.068602 4.649495 2.673397 3.405637 39 H 6.185283 5.879530 4.636444 2.673570 3.405780 40 H 3.776126 4.027207 2.685657 4.597740 2.150616 41 H 4.925259 7.181244 6.338294 9.865962 6.985605 42 H 7.639990 10.041035 9.639104 13.994526 10.647893 43 H 6.488044 8.719393 8.630789 13.625202 9.850585 44 H 3.343518 5.070304 4.941679 9.816786 6.063081 45 H 2.571182 3.923050 3.505262 8.052786 4.428909 46 H 2.756835 4.791356 4.174470 8.554578 5.069115 47 H 2.695182 4.494748 4.396063 9.427304 5.581524 48 H 3.437662 5.711749 5.399379 10.229877 6.521329 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038575 9.087121 9.049357 7.956365 6.741300 27 C 8.739971 9.658244 9.424144 8.217647 7.125092 28 C 10.121869 11.044164 10.792481 9.567687 8.495555 29 C 10.855180 11.876539 11.753632 10.587187 9.434943 30 C 10.305381 11.424078 11.462437 10.392148 9.154328 31 C 8.942325 10.082134 10.176079 9.154690 7.887616 32 H 8.048656 8.503687 8.213192 7.425963 6.909573 33 H 9.089086 10.063300 10.127645 9.232856 8.166592 34 H 5.156366 6.042687 5.873904 4.757701 3.575158 35 H 6.798055 8.069640 8.394674 7.545843 6.169760 36 H 2.924906 4.245381 5.261090 5.279719 4.283421 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875672 3.392191 2.145393 1.083807 41 H 8.328033 9.131651 8.763863 7.502277 6.510957 42 H 11.934507 12.946284 12.797293 11.611496 10.479455 43 H 11.013021 12.183767 12.307867 11.286748 10.016926 44 H 7.009508 8.170226 8.489735 7.732879 6.498101 45 H 5.364118 6.455531 6.741265 6.028828 4.846285 46 H 6.425917 7.411618 7.280988 6.125856 4.894420 47 H 6.780926 7.934576 8.076285 7.111016 5.798746 48 H 7.825984 8.926877 8.916423 7.805842 6.523961 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535178 5.465473 6.248062 7.018940 7.073707 33 H 3.043377 3.535388 3.903427 3.882093 3.429776 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742736 4.022003 4.969552 5.021427 4.065680 36 H 7.287461 8.326991 9.605663 10.008390 9.166617 37 H 8.326600 9.166755 10.530652 11.147832 10.474325 38 H 10.060979 10.677103 12.063231 12.864183 12.365106 39 H 8.193217 8.272323 9.574313 10.688276 10.633487 40 H 5.931939 6.199940 7.550911 8.542286 8.354765 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989527 4.916483 4.968055 4.034070 45 H 3.457216 4.471218 5.688321 6.113557 5.417250 46 H 3.347695 3.694693 4.801048 5.517368 5.290637 47 H 4.007775 4.731272 5.657177 5.990689 5.435991 48 H 2.667940 3.178252 3.939110 4.281673 3.911739 31 32 33 34 35 31 C 0.000000 32 H 6.378874 0.000000 33 H 2.972792 4.165045 0.000000 34 H 4.434555 4.961638 4.921627 0.000000 35 H 2.796342 7.125306 4.721925 3.516440 0.000000 36 H 7.805365 8.858878 8.519296 5.287660 5.201737 37 H 9.092767 8.513676 9.254489 5.685347 6.805159 38 H 11.009587 9.272014 10.903714 7.066679 8.938749 39 H 9.468621 7.461438 9.518413 5.038076 8.088719 40 H 7.144294 6.515980 7.579424 2.784439 5.628404 41 H 3.371822 5.125771 4.123328 3.185476 4.516193 42 H 3.388288 7.777682 4.644100 6.937029 6.028232 43 H 2.134511 7.867220 3.944015 6.556891 4.533779 44 H 2.798983 5.164916 2.695706 3.630438 2.580867 45 H 4.098877 4.603505 3.799228 2.525204 3.094362 46 H 4.288880 7.318325 6.175730 2.625911 3.062902 47 H 4.442377 8.544990 6.759640 3.896215 2.514978 48 H 3.112233 7.776665 5.646713 3.726879 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304968 0.000000 38 H 4.709290 2.464327 0.000000 39 H 6.294120 4.960019 4.302056 0.000000 40 H 4.753345 4.298056 4.959663 2.479333 0.000000 41 H 8.258019 8.867514 10.173501 7.452213 5.538267 42 H 11.070597 12.230920 13.938258 11.673612 9.567484 43 H 9.655093 11.096224 13.091550 11.582373 9.261707 44 H 5.956469 7.008836 8.972803 8.261335 6.070412 45 H 4.828919 5.473740 7.276975 6.600707 4.537840 46 H 5.804495 6.861498 8.438878 6.354032 4.009723 47 H 5.388442 6.969237 8.867947 7.527810 5.133188 48 H 6.710657 8.105672 9.918616 8.071456 5.681114 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483769 5.965334 4.505838 0.000000 45 H 4.552385 7.168956 6.066297 1.778140 0.000000 46 H 3.523182 6.480465 6.127428 4.755515 4.377121 47 H 4.896286 6.911271 6.020658 4.916143 4.848289 48 H 3.518223 5.184311 4.622874 4.442620 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359445 0.0722543 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8997567054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000018 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1463. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2260 858. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000230 -0.000002978 -0.000001459 2 9 -0.000000849 -0.000001389 -0.000000271 3 9 0.000001233 0.000002994 0.000000817 4 8 0.000000469 0.000000735 0.000000257 5 7 -0.000001890 0.000001192 0.000000806 6 7 -0.000001980 0.000001298 0.000001275 7 7 -0.000003198 0.000002435 0.000001993 8 7 0.000000550 -0.000001031 -0.000000260 9 7 0.000001218 0.000001230 0.000000124 10 6 -0.000002679 0.000002087 0.000001699 11 6 -0.000002677 0.000001014 0.000001125 12 6 -0.000001612 -0.000000678 0.000000255 13 6 -0.000000230 0.000000427 -0.000000097 14 6 0.000000717 -0.000001192 -0.000000612 15 6 0.000002023 -0.000000782 -0.000000826 16 6 0.000000112 -0.000001486 -0.000000991 17 6 0.000000281 -0.000002765 -0.000001246 18 6 0.000000566 -0.000001685 -0.000000564 19 6 0.000001352 0.000000653 0.000000132 20 6 0.000000655 -0.000000982 -0.000000474 21 6 0.000000201 -0.000001424 -0.000001101 22 6 0.000000474 -0.000000967 -0.000000534 23 6 0.000000765 0.000000247 -0.000000218 24 6 0.000001349 0.000000678 -0.000000136 25 6 0.000000928 0.000000209 -0.000000184 26 6 -0.000000007 0.000000367 0.000000140 27 6 0.000000644 0.000001552 0.000000355 28 6 0.000000313 0.000001898 0.000001071 29 6 0.000000277 0.000001248 0.000000282 30 6 -0.000000390 0.000000147 0.000000151 31 6 -0.000000640 -0.000000262 0.000000378 32 1 -0.000002870 0.000003043 0.000002091 33 1 -0.000002556 0.000000838 0.000001168 34 1 0.000000496 0.000000569 0.000000084 35 1 0.000000098 -0.000001728 -0.000000837 36 1 0.000000089 -0.000003414 -0.000001429 37 1 -0.000000291 -0.000002304 -0.000000910 38 1 0.000000059 -0.000001350 -0.000000542 39 1 0.000001851 0.000001532 0.000000153 40 1 0.000001516 0.000000545 -0.000000226 41 1 0.000000857 0.000002156 0.000000576 42 1 0.000000141 0.000001596 0.000000627 43 1 -0.000000835 -0.000000418 0.000000036 44 1 -0.000001919 -0.000000862 0.000000052 45 1 -0.000001473 -0.000000519 0.000000260 46 1 0.000002302 -0.000000186 -0.000000779 47 1 0.000002300 -0.000001675 -0.000001379 48 1 0.000002031 -0.000000612 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000102 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= 5.55D-11 DEPred=-1.58D-11 R=-3.50D+00 Trust test=-3.50D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.06983633D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29514 0.70486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.346828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963153 7.946437 6.664001 2 9 0 -2.012773 10.802665 2.890081 3 9 0 2.348955 9.531822 -0.058572 4 8 0 1.107065 8.410618 4.440545 5 7 0 1.134691 11.169450 5.058024 6 7 0 2.181931 10.899817 5.862993 7 7 0 2.704245 12.552566 4.414235 8 7 0 -0.482836 7.355940 6.490472 9 7 0 3.712435 4.226443 12.040545 10 6 0 3.095916 11.753365 5.441931 11 6 0 1.464794 12.150847 4.199218 12 6 0 -0.086645 10.392497 5.137520 13 6 0 -0.045103 9.172600 4.181971 14 6 0 -1.330115 8.307394 4.365562 15 6 0 -1.303082 7.078802 3.446434 16 6 0 -1.462966 7.860289 5.798197 17 6 0 -2.194807 7.255375 8.035211 18 6 0 -0.875945 7.013123 7.769414 19 6 0 2.938041 4.699585 11.321388 20 6 0 0.107558 6.424901 8.696864 21 6 0 -0.142945 6.372923 10.074324 22 6 0 0.779621 5.805043 10.938666 23 6 0 1.975826 5.286835 10.428249 24 6 0 2.242488 5.340971 9.055932 25 6 0 1.310312 5.907935 8.199597 26 6 0 0.060296 9.664762 2.743496 27 6 0 1.174471 9.354220 1.964868 28 6 0 1.264584 9.844089 0.671028 29 6 0 0.284926 10.642508 0.103249 30 6 0 -0.831516 10.958397 0.871066 31 6 0 -0.921439 10.467684 2.162822 32 1 0 4.075789 11.805639 5.894778 33 1 0 0.778544 12.534880 3.456751 34 1 0 0.975837 7.977022 5.303240 35 1 0 -2.195578 8.927451 4.118268 36 1 0 -2.751367 7.050589 8.937661 37 1 0 -1.057046 6.793698 10.479160 38 1 0 0.584469 5.767923 12.004325 39 1 0 3.171581 4.938190 8.668747 40 1 0 1.506006 5.947415 7.134335 41 1 0 1.965193 8.737768 2.372419 42 1 0 0.398061 11.004593 -0.911450 43 1 0 -1.631127 11.579087 0.484352 44 1 0 -0.934569 11.038110 4.903030 45 1 0 -0.171745 10.052247 6.171083 46 1 0 -0.414887 6.478793 3.655039 47 1 0 -2.190713 6.464246 3.610627 48 1 0 -1.282642 7.385457 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827394 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661104 4.226017 4.800151 0.000000 5 N 5.455209 3.839406 5.507796 2.827224 0.000000 6 N 5.986314 5.142294 6.079822 3.061830 1.348105 7 N 7.641810 5.256944 5.408986 4.439302 2.188829 8 N 2.555538 5.213774 7.459456 2.800416 4.383054 9 N 9.343931 12.639449 13.281368 9.058436 10.178689 10 C 7.259371 5.789169 5.979025 4.016498 2.082005 11 C 6.584750 3.952835 5.076397 3.765039 1.345234 12 C 4.072794 2.988175 5.802782 2.416311 1.449703 13 C 4.022308 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723085 3.831494 5.624922 2.927593 5.027262 16 C 1.734243 4.173368 7.185159 2.958233 4.271561 17 C 1.717014 6.252100 9.557055 5.015831 5.938786 18 C 2.539577 6.281791 8.832961 4.119064 5.354377 19 C 8.188858 11.525845 12.377441 8.029336 9.183734 20 C 3.984579 7.574916 9.556908 4.801910 6.066870 21 C 4.696788 8.644779 10.902467 6.119982 7.057074 22 C 6.071794 9.876913 11.717121 7.008695 7.967740 23 C 6.755484 10.156637 11.319565 6.809212 8.009494 24 C 6.293527 9.271195 10.032385 5.658066 7.154135 25 C 4.977555 7.949355 9.077923 4.520531 6.130568 26 C 5.240634 2.369373 3.620390 2.355542 2.962338 27 C 6.417447 3.621123 2.346331 2.650265 3.586677 28 C 7.575656 4.072362 1.343759 4.035952 4.584669 29 C 7.801428 3.615453 2.349474 4.946654 5.054657 30 C 6.868324 2.344365 3.607595 4.794837 4.630457 31 C 5.548504 1.353561 4.062747 3.678909 3.619715 32 H 8.064233 6.863290 6.602619 4.738595 3.123292 33 H 6.733540 3.333637 4.882831 4.252683 2.134318 34 H 4.167523 4.768583 5.749077 0.974407 3.205770 35 H 2.834134 2.249063 6.201938 3.358337 4.123153 36 H 2.452943 7.155195 10.634943 6.079575 6.864259 37 H 4.417861 8.635934 11.407978 6.615336 7.303399 38 H 6.771308 10.731437 12.759069 8.029179 8.816482 39 H 7.120640 9.729469 9.896680 5.847878 7.484306 40 H 4.918403 7.346356 8.080622 3.671924 5.631926 41 H 6.582740 4.511761 2.586023 2.262864 3.716892 42 H 8.833885 4.506055 2.588908 5.989594 6.017011 43 H 7.290987 2.556563 4.508561 5.760934 5.360599 44 H 4.095682 2.295631 6.137421 3.359446 2.079210 45 H 3.531198 3.836338 6.740429 2.706485 2.047882 46 H 4.207314 4.672715 5.545333 2.581726 5.135351 47 H 3.480898 4.401446 6.594060 3.918223 5.940726 48 H 4.619017 3.528780 4.881745 3.306443 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478144 6.439966 0.000000 9 N 9.221633 11.335844 7.628719 0.000000 10 C 1.319547 1.359518 5.765783 10.028776 0.000000 11 C 2.201706 1.320549 5.659880 11.372531 2.088753 12 C 2.435184 3.602513 3.347854 10.005247 3.474669 13 C 3.281584 4.363144 2.970024 10.017022 4.256037 14 C 4.614913 5.856613 2.477577 10.049220 5.711659 15 C 5.708348 6.852547 3.164772 10.351333 6.721959 16 C 4.746389 6.426388 1.301641 8.885748 6.005529 17 C 6.095599 8.072943 2.308068 7.753233 7.412743 18 C 5.300136 7.400028 1.381214 6.860128 6.607780 19 C 8.295099 10.461011 6.488172 1.157900 9.184158 20 C 5.688473 7.914037 2.466489 5.385959 6.922240 21 C 6.605538 8.850485 3.731734 4.830875 7.803745 22 C 7.327049 9.581307 4.877039 3.508206 8.423885 23 C 7.238067 9.459905 5.082549 2.596100 8.242207 24 C 6.410873 8.588694 4.250773 3.508679 7.410002 25 C 5.580173 7.773232 2.869357 4.832234 6.705382 26 C 3.969629 4.256905 4.434577 11.373150 4.567144 27 C 4.312681 4.309179 5.217363 11.586829 4.640885 28 C 5.377042 4.839429 6.565842 12.915720 5.455331 29 C 6.069554 5.299625 7.224099 13.979010 6.134916 30 C 5.831263 5.253287 6.684086 13.810284 6.078611 31 C 4.848598 4.749860 5.348259 12.569617 5.342721 32 H 2.099577 2.151986 6.398104 9.764562 1.080719 33 H 3.230004 2.150677 6.133185 12.301193 3.149908 34 H 3.211030 4.971249 1.980654 8.182119 4.332982 35 H 5.108510 6.102238 3.321217 10.943791 6.143108 36 H 6.971913 8.972003 3.350852 7.706129 8.278101 37 H 6.975685 9.170343 4.068841 5.637079 8.198723 38 H 8.161139 10.398765 5.836396 3.487354 9.230271 39 H 6.662782 8.734872 4.893379 3.488284 7.540866 40 H 5.157467 7.243116 2.520713 5.648094 6.253087 41 H 4.111634 4.389521 4.986045 10.810992 4.449075 42 H 7.006157 6.006465 8.299222 14.989414 6.942949 43 H 6.628016 5.931871 7.431488 14.702401 6.852219 44 H 3.263928 3.971582 4.035147 10.905850 4.128779 45 H 2.520533 4.196359 2.732921 9.136598 3.755407 46 H 5.582471 6.869940 2.968785 9.613770 6.583300 47 H 6.623251 7.853282 3.464891 10.531781 7.699150 48 H 6.029787 6.830697 4.169739 11.309452 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339167 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826960 3.914086 2.550984 1.534590 0.000000 16 C 5.434832 2.956828 2.518866 1.506651 2.483360 17 C 7.216174 4.762614 4.810866 3.914174 4.677951 18 C 6.679938 4.355460 4.268886 3.669825 4.344528 19 C 10.412352 8.932984 8.937466 8.922834 9.255415 20 C 7.406576 5.333711 5.287478 4.936685 5.475812 21 C 8.395600 6.366489 6.524384 6.143412 6.765583 22 C 9.282179 7.446371 7.594309 7.342918 7.879953 23 C 9.283138 7.636320 7.628848 7.537188 7.918847 24 C 8.400410 6.804170 6.608324 6.600206 6.859854 25 C 7.416256 5.607058 5.351309 5.237278 5.549173 26 C 3.205052 2.506499 1.523989 2.531163 3.006678 27 C 3.591340 3.568494 2.536906 3.623828 3.675709 28 C 4.220111 4.698523 3.806954 4.769012 4.684293 29 C 4.521519 5.054152 4.348048 5.121369 5.137962 30 C 4.215634 4.367803 3.843125 4.414513 4.680401 31 C 3.560063 3.090527 2.553854 3.112223 3.643876 32 H 3.132314 4.460523 5.181540 6.618159 7.567671 33 H 1.081516 2.857156 3.536844 4.810823 5.839697 34 H 4.344969 2.644021 1.931054 2.511136 3.073761 35 H 4.878027 2.762758 2.165340 1.093001 2.159957 36 H 8.138888 5.719281 5.868849 4.950112 5.679076 37 H 8.631129 6.513536 6.807187 6.304120 7.042802 38 H 10.121087 8.306028 8.554380 8.274373 8.861081 39 H 8.655185 7.268773 6.957618 7.080551 7.202596 40 H 6.862884 5.126652 4.639419 4.612937 4.771963 41 H 3.903421 3.820202 2.739498 3.875164 3.819332 42 H 5.345160 6.099150 5.430978 6.173194 6.107116 43 H 4.869483 5.044342 4.688180 5.085113 5.397602 44 H 2.736874 1.091228 2.188882 2.811075 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188677 46 H 6.000127 4.197925 2.769656 2.164778 1.091979 47 H 6.785764 4.710590 3.502179 2.169735 1.092029 48 H 5.787986 4.239837 2.811937 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024374 2.501950 3.721251 1.401016 22 C 5.973077 4.402355 3.774190 2.455055 2.421067 23 C 6.315484 5.195764 4.264044 1.438200 2.789859 24 C 5.539873 4.939271 3.765082 2.455089 2.421108 25 C 4.155657 3.758787 2.487211 3.722256 1.400410 26 C 3.861042 6.236415 5.759131 10.320593 6.778018 27 C 4.886954 7.253016 6.586175 10.598126 7.418827 28 C 6.137007 8.538150 7.936203 11.945566 8.800205 29 C 6.574823 8.974283 8.560966 12.969349 9.574439 30 C 5.854368 8.178992 7.946973 12.751139 9.092721 31 C 4.506408 6.813614 6.585586 11.491122 7.752202 32 H 6.800950 8.037831 7.141578 9.013244 7.249199 33 H 5.688457 7.594490 7.199042 11.309633 8.077181 34 H 2.491259 4.247049 3.231132 7.128110 3.831406 35 H 2.120782 4.258906 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818070 2.735057 2.724641 4.588614 2.160761 38 H 6.861925 5.068605 4.649495 2.673397 3.405637 39 H 6.185285 5.879526 4.636444 2.673570 3.405780 40 H 3.776128 4.027201 2.685656 4.597741 2.150616 41 H 4.925261 7.181246 6.338298 9.865972 6.985611 42 H 7.639989 10.041032 9.639104 13.994533 10.647895 43 H 6.488042 8.719386 8.630786 13.625205 9.850585 44 H 3.343512 5.070289 4.941671 9.816788 6.063077 45 H 2.571182 3.923040 3.505258 8.052789 4.428907 46 H 2.756833 4.791356 4.174466 8.554567 5.069108 47 H 2.695184 4.494757 4.396066 9.427300 5.581524 48 H 3.437662 5.711753 5.399378 10.229868 6.521325 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038566 9.087115 9.049360 7.956379 6.741315 27 C 8.739965 9.658240 9.424150 8.217665 7.125109 28 C 10.121862 11.044160 10.792487 9.567705 8.495572 29 C 10.855172 11.876533 11.753638 10.587203 9.434959 30 C 10.305370 11.424071 11.462440 10.392161 9.154341 31 C 8.942314 10.082125 10.176081 9.154702 7.887628 32 H 8.048647 8.503686 8.213221 7.426022 6.909628 33 H 9.089066 10.063287 10.127656 9.232891 8.166625 34 H 5.156360 6.042683 5.873908 4.757716 3.575175 35 H 6.798052 8.069638 8.394674 7.545846 6.169764 36 H 2.924910 4.245384 5.261087 5.279713 4.283414 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328029 9.131650 8.763871 7.502297 6.510977 42 H 11.934499 12.946279 12.797299 11.611512 10.479470 43 H 11.013010 12.183758 12.307869 11.286760 10.016937 44 H 7.009487 8.170210 8.489735 7.732895 6.498118 45 H 5.364097 6.455515 6.741266 6.028847 4.846306 46 H 6.425914 7.411613 7.280978 6.125841 4.894405 47 H 6.780934 7.934582 8.076281 7.111003 5.798733 48 H 7.825983 8.926874 8.916416 7.805831 6.523951 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535171 5.465464 6.248049 7.018926 7.073694 33 H 3.043384 3.535402 3.903440 3.882100 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969548 5.021423 4.065677 36 H 7.287457 8.326990 9.605661 10.008386 9.166611 37 H 8.326581 9.166739 10.530636 11.147814 10.474305 38 H 10.060968 10.677094 12.063222 12.864172 12.365092 39 H 8.193239 8.272349 9.574340 10.688301 10.633509 40 H 5.931965 6.199970 7.550939 8.542312 8.354788 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989528 4.916483 4.968055 4.034069 45 H 3.457216 4.471217 5.688320 6.113556 5.417250 46 H 3.347702 3.694701 4.801058 5.517379 5.290646 47 H 4.007775 4.731272 5.657178 5.990689 5.435992 48 H 2.667939 3.178249 3.939109 4.281676 3.911746 31 32 33 34 35 31 C 0.000000 32 H 6.378864 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961645 4.921637 0.000000 35 H 2.796340 7.125307 4.721922 3.516440 0.000000 36 H 7.805359 8.858877 8.519278 5.287660 5.201737 37 H 9.092747 8.513642 9.254447 5.685334 6.805153 38 H 11.009573 9.271995 10.903688 7.066671 8.938746 39 H 9.468641 7.461524 9.518467 5.038098 8.088724 40 H 7.144317 6.516062 7.579480 2.784473 5.628410 41 H 3.371822 5.125764 4.123344 3.185478 4.516191 42 H 3.388289 7.777667 4.644106 6.937030 6.028229 43 H 2.134511 7.867206 3.944009 6.556891 4.533776 44 H 2.798982 5.164916 2.695701 3.630438 2.580867 45 H 4.098876 4.603507 3.799226 2.525204 3.094368 46 H 4.288888 7.318326 6.175741 2.625904 3.062902 47 H 4.442377 8.544991 6.759642 3.896213 2.514976 48 H 3.112238 7.776657 5.646719 3.726870 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304981 0.000000 38 H 4.709296 2.464328 0.000000 39 H 6.294113 4.960019 4.302056 0.000000 40 H 4.753336 4.298056 4.959662 2.479334 0.000000 41 H 8.258021 8.867501 10.173494 7.452241 5.538299 42 H 11.070593 12.230902 13.938246 11.673638 9.567510 43 H 9.655085 11.096202 13.091535 11.582393 9.261728 44 H 5.956452 7.008798 8.972778 8.261363 6.070445 45 H 4.828908 5.473703 7.276950 6.600737 4.537879 46 H 5.804497 6.861499 8.438876 6.354013 4.009700 47 H 5.388453 6.969253 8.867958 7.527790 5.133163 48 H 6.710663 8.105673 9.918615 8.071441 5.681099 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965334 4.505837 0.000000 45 H 4.552385 7.168955 6.066296 1.778141 0.000000 46 H 3.523189 6.480476 6.127438 4.755515 4.377119 47 H 4.896286 6.911272 6.020659 4.916140 4.848290 48 H 3.518216 5.184315 4.622882 4.442621 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359448 0.0722541 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996754717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000011 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2580 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000095 -0.000003035 -0.000001307 2 9 -0.000001005 -0.000001329 -0.000000260 3 9 0.000001088 0.000003012 0.000000944 4 8 0.000000447 0.000000877 0.000000260 5 7 -0.000002043 0.000000747 0.000000936 6 7 -0.000002129 0.000001453 0.000001215 7 7 -0.000002966 0.000002210 0.000001847 8 7 0.000000630 -0.000000963 -0.000000535 9 7 0.000001262 0.000001222 0.000000134 10 6 -0.000002656 0.000002309 0.000001712 11 6 -0.000002613 0.000001252 0.000001255 12 6 -0.000001430 -0.000000282 0.000000294 13 6 -0.000000100 0.000000017 0.000000017 14 6 0.000000572 -0.000001123 -0.000000632 15 6 0.000001910 -0.000000870 -0.000000911 16 6 0.000000353 -0.000001536 -0.000000831 17 6 0.000000158 -0.000002712 -0.000001190 18 6 0.000000464 -0.000001584 -0.000000753 19 6 0.000001216 0.000000703 0.000000057 20 6 0.000000613 -0.000000978 -0.000000535 21 6 0.000000166 -0.000001478 -0.000000755 22 6 0.000000283 -0.000000912 -0.000000487 23 6 0.000000929 0.000000176 -0.000000211 24 6 0.000001392 0.000000714 -0.000000193 25 6 0.000001174 0.000000153 -0.000000296 26 6 0.000000003 0.000000425 0.000000165 27 6 0.000000528 0.000001547 0.000000487 28 6 0.000000575 0.000001918 0.000000672 29 6 0.000000122 0.000001254 0.000000480 30 6 -0.000000425 0.000000146 0.000000169 31 6 -0.000000447 -0.000000274 0.000000055 32 1 -0.000002888 0.000003004 0.000002098 33 1 -0.000002633 0.000000855 0.000001123 34 1 0.000000510 0.000000573 0.000000082 35 1 0.000000136 -0.000001787 -0.000000789 36 1 0.000000033 -0.000003409 -0.000001436 37 1 -0.000000297 -0.000002362 -0.000000908 38 1 0.000000015 -0.000001370 -0.000000556 39 1 0.000001876 0.000001565 0.000000128 40 1 0.000001550 0.000000563 -0.000000209 41 1 0.000000892 0.000002109 0.000000619 42 1 0.000000165 0.000001591 0.000000618 43 1 -0.000000812 -0.000000428 0.000000049 44 1 -0.000001897 -0.000000926 0.000000159 45 1 -0.000001523 -0.000000585 0.000000199 46 1 0.000002329 -0.000000189 -0.000000759 47 1 0.000002358 -0.000001652 -0.000001381 48 1 0.000002020 -0.000000608 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000022 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= -8.28D-11 DEPred=-4.35D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.00785893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 -0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 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D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000016 0.000004 NO Predicted change in Energy=-4.240064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963147 7.946447 6.664002 2 9 0 -2.012774 10.802659 2.890081 3 9 0 2.348960 9.531832 -0.058570 4 8 0 1.107069 8.410621 4.440546 5 7 0 1.134685 11.169455 5.058023 6 7 0 2.181928 10.899824 5.862989 7 7 0 2.704230 12.552581 4.414235 8 7 0 -0.482834 7.355934 6.490470 9 7 0 3.712427 4.226428 12.040544 10 6 0 3.095908 11.753378 5.441928 11 6 0 1.464780 12.150856 4.199220 12 6 0 -0.086648 10.392496 5.137519 13 6 0 -0.045101 9.172600 4.181971 14 6 0 -1.330110 8.307389 4.365560 15 6 0 -1.303070 7.078795 3.446434 16 6 0 -1.462963 7.860287 5.798196 17 6 0 -2.194802 7.255385 8.035213 18 6 0 -0.875942 7.013124 7.769414 19 6 0 2.938036 4.699572 11.321388 20 6 0 0.107558 6.424899 8.696865 21 6 0 -0.142934 6.372945 10.074326 22 6 0 0.779630 5.805061 10.938669 23 6 0 1.975822 5.286826 10.428249 24 6 0 2.242474 5.340939 9.055928 25 6 0 1.310300 5.907906 8.199594 26 6 0 0.060298 9.664762 2.743496 27 6 0 1.174474 9.354225 1.964869 28 6 0 1.264587 9.844094 0.671029 29 6 0 0.284927 10.642511 0.103250 30 6 0 -0.831516 10.958396 0.871066 31 6 0 -0.921439 10.467682 2.162822 32 1 0 4.075782 11.805655 5.894772 33 1 0 0.778527 12.534888 3.456756 34 1 0 0.975841 7.977023 5.303240 35 1 0 -2.195575 8.927443 4.118262 36 1 0 -2.751362 7.050604 8.937665 37 1 0 -1.057024 6.793742 10.479165 38 1 0 0.584487 5.767959 12.004331 39 1 0 3.171556 4.938137 8.668742 40 1 0 1.505984 5.947369 7.134330 41 1 0 1.965199 8.737775 2.372421 42 1 0 0.398062 11.004597 -0.911448 43 1 0 -1.631129 11.579084 0.484352 44 1 0 -0.934575 11.038105 4.903030 45 1 0 -0.171747 10.052246 6.171083 46 1 0 -0.414875 6.478789 3.655045 47 1 0 -2.190700 6.464238 3.610624 48 1 0 -1.282625 7.385448 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827384 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661102 4.226016 4.800152 0.000000 5 N 5.455197 3.839403 5.507795 2.827226 0.000000 6 N 5.986305 5.142290 6.079816 3.061829 1.348105 7 N 7.641798 5.256938 5.408986 4.439307 2.188829 8 N 2.555538 5.213773 7.459458 2.800418 4.383059 9 N 9.343930 12.639451 13.281375 9.058440 10.178702 10 C 7.259362 5.789165 5.979020 4.016499 2.082005 11 C 6.584736 3.952830 5.076400 3.765044 1.345234 12 C 4.072782 2.988173 5.802782 2.416311 1.449703 13 C 4.022303 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440517 3.840071 15 C 3.723093 3.831497 5.624924 2.927591 5.027262 16 C 1.734242 4.173365 7.185160 2.958233 4.271560 17 C 1.717015 6.252093 9.557056 5.015830 5.938778 18 C 2.539577 6.281788 8.832963 4.119065 5.354377 19 C 8.188858 11.525846 12.377447 8.029340 9.183746 20 C 3.984579 7.574914 9.556911 4.801912 6.066874 21 C 4.696789 8.644771 10.902463 6.119977 7.057062 22 C 6.071794 9.876906 11.717119 7.008691 7.967733 23 C 6.755483 10.156638 11.319571 6.809215 8.009504 24 C 6.293526 9.271203 10.032398 5.658078 7.154162 25 C 4.977553 7.949362 9.077936 4.520544 6.130595 26 C 5.240629 2.369372 3.620390 2.355542 2.962337 27 C 6.417445 3.621123 2.346331 2.650266 3.586676 28 C 7.575654 4.072362 1.343759 4.035953 4.584667 29 C 7.801424 3.615453 2.349474 4.946654 5.054655 30 C 6.868318 2.344365 3.607594 4.794837 4.630454 31 C 5.548497 1.353561 4.062747 3.678909 3.619712 32 H 8.064225 6.863286 6.602611 4.738595 3.123292 33 H 6.733524 3.333632 4.882840 4.252689 2.134318 34 H 4.167522 4.768583 5.749078 0.974407 3.205774 35 H 2.834133 2.249062 6.201936 3.358337 4.123154 36 H 2.452943 7.155187 10.634944 6.079574 6.864249 37 H 4.417862 8.635918 11.407968 6.615324 7.303371 38 H 6.771309 10.731427 12.759063 8.029171 8.816465 39 H 7.120639 9.729482 9.896700 5.847896 7.484347 40 H 4.918400 7.346370 8.080643 3.671949 5.631970 41 H 6.582740 4.511761 2.586023 2.262865 3.716892 42 H 8.833881 4.506055 2.588908 5.989595 6.017008 43 H 7.290980 2.556563 4.508561 5.760934 5.360596 44 H 4.095666 2.295629 6.137421 3.359446 2.079209 45 H 3.531186 3.836337 6.740429 2.706485 2.047882 46 H 4.207319 4.672720 5.545340 2.581725 5.135351 47 H 3.480910 4.401447 6.594061 3.918222 5.940725 48 H 4.619025 3.528786 4.881743 3.306438 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478152 6.439973 0.000000 9 N 9.221651 11.335867 7.628719 0.000000 10 C 1.319547 1.359518 5.765791 10.028799 0.000000 11 C 2.201706 1.320549 5.659885 11.372548 2.088753 12 C 2.435184 3.602513 3.347857 10.005254 3.474669 13 C 3.281582 4.363145 2.970026 10.017026 4.256036 14 C 4.614913 5.856614 2.477577 10.049219 5.711659 15 C 5.708345 6.852548 3.164767 10.351326 6.721958 16 C 4.746389 6.426388 1.301641 8.885747 6.005530 17 C 6.095594 8.072935 2.308068 7.753233 7.412738 18 C 5.300138 7.400030 1.381214 6.860128 6.607783 19 C 8.295116 10.461031 6.488172 1.157900 9.184179 20 C 5.688481 7.914044 2.466489 5.385959 6.922249 21 C 6.605527 8.850473 3.731732 4.830875 7.803735 22 C 7.327044 9.581301 4.877037 3.508206 8.423881 23 C 7.238082 9.459922 5.082548 2.596100 8.242225 24 C 6.410907 8.588732 4.250774 3.508679 7.410042 25 C 5.580206 7.773267 2.869358 4.832234 6.705420 26 C 3.969625 4.256905 4.434579 11.373154 4.567141 27 C 4.312676 4.309179 5.217365 11.586835 4.640881 28 C 5.377036 4.839428 6.565844 12.915725 5.455325 29 C 6.069548 5.299621 7.224100 13.979015 6.134910 30 C 5.831258 5.253282 6.684086 13.810288 6.078605 31 C 4.848593 4.749856 5.348260 12.569620 5.342716 32 H 2.099577 2.151986 6.398113 9.764591 1.080719 33 H 3.230004 2.150677 6.133190 12.301208 3.149908 34 H 3.211033 4.971256 1.980656 8.182123 4.332987 35 H 5.108511 6.102238 3.321218 10.943792 6.143109 36 H 6.971906 8.971992 3.350852 7.706127 8.278093 37 H 6.975658 9.170312 4.068838 5.637080 8.198694 38 H 8.161124 10.398747 5.836394 3.487354 9.230255 39 H 6.662832 8.734928 4.893381 3.488284 7.540925 40 H 5.157520 7.243171 2.520716 5.648094 6.253144 41 H 4.111629 4.389524 4.986048 10.810998 4.449072 42 H 7.006151 6.006461 8.299224 14.989420 6.942941 43 H 6.628011 5.931864 7.431489 14.702405 6.852212 44 H 3.263929 3.971581 4.035148 10.905856 4.128779 45 H 2.520535 4.196359 2.732925 9.136604 3.755407 46 H 5.582469 6.869944 2.968777 9.613758 6.583300 47 H 6.623251 7.853283 3.464887 10.531774 7.699149 48 H 6.029782 6.830696 4.169734 11.309443 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826961 3.914085 2.550983 1.534589 0.000000 16 C 5.434831 2.956826 2.518865 1.506650 2.483360 17 C 7.216164 4.762605 4.810863 3.914174 4.677955 18 C 6.679937 4.355458 4.268886 3.669825 4.344526 19 C 10.412367 8.932991 8.937469 8.922833 9.255408 20 C 7.406581 5.333711 5.287479 4.936685 5.475808 21 C 8.395587 6.366477 6.524377 6.143409 6.765582 22 C 9.282172 7.446363 7.594305 7.342915 7.879950 23 C 9.283150 7.636325 7.628850 7.537187 7.918840 24 C 8.400440 6.804187 6.608335 6.600207 6.859843 25 C 7.416285 5.607076 5.351320 5.237280 5.549163 26 C 3.205053 2.506499 1.523988 2.531163 3.006679 27 C 3.591343 3.568493 2.536906 3.623828 3.675710 28 C 4.220113 4.698522 3.806954 4.769012 4.684295 29 C 4.521518 5.054151 4.348047 5.121369 5.137965 30 C 4.215631 4.367802 3.843125 4.414513 4.680404 31 C 3.560060 3.090526 2.553853 3.112223 3.643879 32 H 3.132314 4.460523 5.181539 6.618159 7.567669 33 H 1.081516 2.857156 3.536847 4.810824 5.839701 34 H 4.344975 2.644023 1.931055 2.511135 3.073756 35 H 4.878027 2.762759 2.165340 1.093001 2.159957 36 H 8.138875 5.719270 5.868845 4.950112 5.679081 37 H 8.631100 6.513512 6.807173 6.304115 7.042804 38 H 10.121069 8.306013 8.554372 8.274370 8.861081 39 H 8.655231 7.268800 6.957634 7.080553 7.202582 40 H 6.862931 5.126683 4.639440 4.612940 4.771948 41 H 3.903426 3.820203 2.739498 3.875164 3.819332 42 H 5.345159 6.099149 5.430978 6.173194 6.107119 43 H 4.869478 5.044341 4.688180 5.085113 5.397606 44 H 2.736872 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000132 4.197924 2.769657 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787986 4.239836 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539873 4.939269 3.765082 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861042 6.236412 5.759130 10.320596 6.778019 27 C 4.886954 7.253015 6.586176 10.598131 7.418829 28 C 6.137007 8.538149 7.936204 11.945571 8.800207 29 C 6.574823 8.974280 8.560966 12.969353 9.574441 30 C 5.854367 8.178988 7.946971 12.751142 9.092721 31 C 4.506406 6.813610 6.585584 11.491125 7.752202 32 H 6.800952 8.037827 7.141583 9.013270 7.249211 33 H 5.688455 7.594479 7.199040 11.309646 8.077184 34 H 2.491260 4.247048 3.231133 7.128113 3.831409 35 H 2.120782 4.258906 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818068 2.735060 2.724640 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185286 5.879524 4.636443 2.673570 3.405780 40 H 3.776130 4.027197 2.685655 4.597741 2.150615 41 H 4.925263 7.181247 6.338300 9.865977 6.985615 42 H 7.639988 10.041030 9.639104 13.994538 10.647897 43 H 6.488040 8.719380 8.630783 13.625208 9.850584 44 H 3.343508 5.070277 4.941667 9.816793 6.063076 45 H 2.571180 3.923030 3.505255 8.052794 4.428908 46 H 2.756832 4.791358 4.174462 8.554556 5.069101 47 H 2.695185 4.494765 4.396067 9.427293 5.581521 48 H 3.437662 5.711757 5.399376 10.229860 6.521321 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038559 9.087110 9.049363 7.956389 6.741325 27 C 8.739960 9.658237 9.424154 8.217677 7.125121 28 C 10.121857 11.044156 10.792492 9.567717 8.495584 29 C 10.855166 11.876529 11.753641 10.587214 9.434970 30 C 10.305363 11.424065 11.462443 10.392170 9.154351 31 C 8.942306 10.082120 10.176083 9.154712 7.887637 32 H 8.048638 8.503683 8.213244 7.426068 6.909670 33 H 9.089053 10.063279 10.127667 9.232918 8.166651 34 H 5.156355 6.042679 5.873911 4.757727 3.575188 35 H 6.798051 8.069638 8.394675 7.545848 6.169767 36 H 2.924913 4.245385 5.261086 5.279709 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328025 9.131648 8.763876 7.502310 6.510990 42 H 11.934493 12.946275 12.797303 11.611523 10.479481 43 H 11.013002 12.183752 12.307871 11.286769 10.016946 44 H 7.009474 8.170201 8.489739 7.732910 6.498133 45 H 5.364084 6.455506 6.741271 6.028864 4.846325 46 H 6.425911 7.411607 7.280968 6.125826 4.894390 47 H 6.780939 7.934583 8.076275 7.110989 5.798720 48 H 7.825981 8.926870 8.916408 7.805820 6.523941 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535167 5.465458 6.248041 7.018918 7.073687 33 H 3.043389 3.535409 3.903447 3.882104 3.429775 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742733 4.021999 4.969546 5.021421 4.065675 36 H 7.287454 8.326989 9.605660 10.008383 9.166606 37 H 8.326568 9.166727 10.530624 11.147801 10.474290 38 H 10.060959 10.677086 12.063214 12.864164 12.365083 39 H 8.193256 8.272368 9.574359 10.688318 10.633525 40 H 5.931984 6.199991 7.550960 8.542331 8.354805 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989528 4.916483 4.968055 4.034069 45 H 3.457216 4.471217 5.688319 6.113556 5.417249 46 H 3.347706 3.694707 4.801065 5.517386 5.290653 47 H 4.007775 4.731272 5.657178 5.990690 5.435993 48 H 2.667939 3.178247 3.939108 4.281678 3.911750 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961650 4.921644 0.000000 35 H 2.796338 7.125307 4.721921 3.516440 0.000000 36 H 7.805353 8.858871 8.519264 5.287659 5.201737 37 H 9.092732 8.513614 9.254417 5.685323 6.805149 38 H 11.009564 9.271980 10.903670 7.066664 8.938744 39 H 9.468657 7.461590 9.518509 5.038114 8.088728 40 H 7.144333 6.516124 7.579522 2.784499 5.628414 41 H 3.371822 5.125760 4.123354 3.185479 4.516190 42 H 3.388289 7.777658 4.644110 6.937030 6.028226 43 H 2.134511 7.867198 3.944007 6.556891 4.533773 44 H 2.798981 5.164916 2.695698 3.630439 2.580867 45 H 4.098876 4.603508 3.799225 2.525205 3.094372 46 H 4.288893 7.318325 6.175749 2.625899 3.062902 47 H 4.442378 8.544991 6.759644 3.896210 2.514975 48 H 3.112243 7.776652 5.646723 3.726863 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304990 0.000000 38 H 4.709299 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753330 4.298055 4.959663 2.479334 0.000000 41 H 8.258022 8.867491 10.173488 7.452262 5.538323 42 H 11.070590 12.230889 13.938238 11.673656 9.567528 43 H 9.655079 11.096187 13.091525 11.582409 9.261743 44 H 5.956438 7.008773 8.972762 8.261387 6.070471 45 H 4.828896 5.473676 7.276934 6.600763 4.537911 46 H 5.804500 6.861498 8.438873 6.353995 4.009680 47 H 5.388463 6.969264 8.867964 7.527771 5.133141 48 H 6.710668 8.105674 9.918613 8.071427 5.681085 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965334 4.505836 0.000000 45 H 4.552385 7.168955 6.066296 1.778141 0.000000 46 H 3.523194 6.480484 6.127445 4.755515 4.377117 47 H 4.896286 6.911273 6.020660 4.916139 4.848291 48 H 3.518212 5.184317 4.622888 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996438211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000005 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000025 -0.000003036 -0.000001282 2 9 -0.000001020 -0.000001319 -0.000000307 3 9 0.000001026 0.000003014 0.000000990 4 8 0.000000423 0.000000975 0.000000204 5 7 -0.000002042 0.000000711 0.000000879 6 7 -0.000002127 0.000001439 0.000001217 7 7 -0.000003037 0.000002144 0.000001645 8 7 0.000000660 -0.000000957 -0.000000488 9 7 0.000001309 0.000001209 0.000000166 10 6 -0.000002658 0.000002333 0.000001875 11 6 -0.000002583 0.000001358 0.000001280 12 6 -0.000001420 -0.000000123 0.000000328 13 6 -0.000000020 -0.000000162 0.000000063 14 6 0.000000523 -0.000001092 -0.000000648 15 6 0.000001856 -0.000000929 -0.000000975 16 6 0.000000412 -0.000001529 -0.000000806 17 6 0.000000279 -0.000002745 -0.000001217 18 6 0.000000492 -0.000001586 -0.000000731 19 6 0.000001242 0.000000665 0.000000111 20 6 0.000000568 -0.000000949 -0.000000648 21 6 0.000000179 -0.000001519 -0.000000772 22 6 0.000000068 -0.000000854 -0.000000404 23 6 0.000000958 0.000000181 -0.000000287 24 6 0.000001431 0.000000765 -0.000000357 25 6 0.000001152 0.000000200 -0.000000247 26 6 0.000000084 0.000000426 0.000000162 27 6 0.000000462 0.000001556 0.000000528 28 6 0.000000697 0.000001898 0.000000560 29 6 0.000000088 0.000001244 0.000000539 30 6 -0.000000461 0.000000166 0.000000169 31 6 -0.000000464 -0.000000250 0.000000015 32 1 -0.000002865 0.000002993 0.000002108 33 1 -0.000002612 0.000000829 0.000001166 34 1 0.000000515 0.000000558 0.000000117 35 1 0.000000145 -0.000001801 -0.000000761 36 1 -0.000000027 -0.000003405 -0.000001436 37 1 -0.000000301 -0.000002411 -0.000000879 38 1 0.000000005 -0.000001399 -0.000000543 39 1 0.000001908 0.000001582 0.000000135 40 1 0.000001599 0.000000564 -0.000000182 41 1 0.000000897 0.000002091 0.000000629 42 1 0.000000171 0.000001596 0.000000604 43 1 -0.000000804 -0.000000425 0.000000050 44 1 -0.000001876 -0.000000958 0.000000220 45 1 -0.000001536 -0.000000616 0.000000172 46 1 0.000002340 -0.000000187 -0.000000747 47 1 0.000002381 -0.000001642 -0.000001378 48 1 0.000002009 -0.000000604 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000048 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= 2.68D-11 DEPred=-4.24D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.08337677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86895 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92744 0.00000 0.00000 0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13678 -0.00000 0.00000 -0.00000 -0.00000 2.13678 A41 2.15833 0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 0.00000 0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A60 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 0.00000 0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12958 A68 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08794 A70 2.09484 -0.00000 0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 -0.00000 0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12097 -0.00000 0.00000 -0.00001 -0.00001 3.12097 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 0.00000 -0.00000 -0.00000 -3.11246 D5 1.23393 0.00000 0.00000 -0.00000 -0.00000 1.23393 D6 -0.88611 -0.00000 0.00000 -0.00000 -0.00000 -0.88611 D7 -2.98417 0.00000 0.00000 -0.00000 -0.00000 -2.98417 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D11 -3.14063 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0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.534335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963157 7.946430 6.664001 2 9 0 -2.012772 10.802670 2.890081 3 9 0 2.348951 9.531812 -0.058574 4 8 0 1.107063 8.410617 4.440545 5 7 0 1.134697 11.169448 5.058024 6 7 0 2.181934 10.899814 5.862995 7 7 0 2.704257 12.552555 4.414231 8 7 0 -0.482837 7.355945 6.490474 9 7 0 3.712440 4.226452 12.040545 10 6 0 3.095923 11.753357 5.441932 11 6 0 1.464804 12.150840 4.199214 12 6 0 -0.086642 10.392499 5.137520 13 6 0 -0.045104 9.172601 4.181972 14 6 0 -1.330118 8.307398 4.365564 15 6 0 -1.303091 7.078807 3.446434 16 6 0 -1.462969 7.860292 5.798199 17 6 0 -2.194810 7.255368 8.035209 18 6 0 -0.875946 7.013122 7.769415 19 6 0 2.938045 4.699592 11.321388 20 6 0 0.107557 6.424903 8.696864 21 6 0 -0.142955 6.372903 10.074321 22 6 0 0.779612 5.805026 10.938663 23 6 0 1.975829 5.286841 10.428249 24 6 0 2.242501 5.340999 9.055934 25 6 0 1.310323 5.907959 8.199600 26 6 0 0.060295 9.664762 2.743497 27 6 0 1.174468 9.354216 1.964868 28 6 0 1.264582 9.844083 0.671027 29 6 0 0.284925 10.642504 0.103248 30 6 0 -0.831515 10.958397 0.871065 31 6 0 -0.921439 10.467686 2.162822 32 1 0 4.075796 11.805629 5.894780 33 1 0 0.778557 12.534872 3.456745 34 1 0 0.975835 7.977023 5.303241 35 1 0 -2.195580 8.927459 4.118273 36 1 0 -2.751371 7.050577 8.937658 37 1 0 -1.057065 6.793659 10.479156 38 1 0 0.584452 5.767888 12.004321 39 1 0 3.171602 4.938236 8.668752 40 1 0 1.506025 5.947456 7.134340 41 1 0 1.965189 8.737762 2.372419 42 1 0 0.398060 11.004588 -0.911451 43 1 0 -1.631126 11.579089 0.484352 44 1 0 -0.934565 11.038114 4.903032 45 1 0 -0.171743 10.052248 6.171084 46 1 0 -0.414896 6.478797 3.655035 47 1 0 -2.190722 6.464252 3.610631 48 1 0 -1.282656 7.385463 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827401 0.000000 3 F 8.713492 5.416112 0.000000 4 O 4.661106 4.226017 4.800150 0.000000 5 N 5.455219 3.839409 5.507798 2.827223 0.000000 6 N 5.986322 5.142297 6.079828 3.061832 1.348105 7 N 7.641821 5.256947 5.408984 4.439298 2.188829 8 N 2.555538 5.213774 7.459453 2.800414 4.383051 9 N 9.343931 12.639449 13.281363 9.058433 10.178681 10 C 7.259380 5.789173 5.979030 4.016497 2.082005 11 C 6.584761 3.952838 5.076395 3.765035 1.345234 12 C 4.072804 2.988177 5.802783 2.416311 1.449702 13 C 4.022312 2.863184 4.882905 1.405336 2.479273 14 C 2.842521 2.978162 5.882834 2.440518 3.840071 15 C 3.723080 3.831491 5.624920 2.927596 5.027263 16 C 1.734243 4.173371 7.185158 2.958233 4.271562 17 C 1.717014 6.252106 9.557054 5.015832 5.938794 18 C 2.539577 6.281794 8.832959 4.119064 5.354379 19 C 8.188859 11.525844 12.377436 8.029334 9.183727 20 C 3.984579 7.574917 9.556905 4.801909 6.066868 21 C 4.696787 8.644787 10.902470 6.119988 7.057087 22 C 6.071793 9.876919 11.717124 7.008699 7.967750 23 C 6.755484 10.156637 11.319561 6.809209 8.009487 24 C 6.293528 9.271189 10.032373 5.658056 7.154113 25 C 4.977556 7.949348 9.077912 4.520520 6.130547 26 C 5.240637 2.369373 3.620390 2.355542 2.962339 27 C 6.417449 3.621123 2.346331 2.650265 3.586678 28 C 7.575658 4.072363 1.343758 4.035952 4.584670 29 C 7.801431 3.615453 2.349474 4.946653 5.054659 30 C 6.868329 2.344364 3.607595 4.794837 4.630459 31 C 5.548509 1.353561 4.062746 3.678909 3.619717 32 H 8.064240 6.863294 6.602625 4.738595 3.123292 33 H 6.733551 3.333639 4.882825 4.252677 2.134318 34 H 4.167525 4.768584 5.749076 0.974407 3.205768 35 H 2.834135 2.249064 6.201939 3.358338 4.123153 36 H 2.452942 7.155202 10.634943 6.079576 6.864269 37 H 4.417859 8.635948 11.407988 6.615347 7.303425 38 H 6.771307 10.731447 12.759076 8.029187 8.816499 39 H 7.120641 9.729458 9.896662 5.847862 7.484273 40 H 4.918405 7.346344 8.080603 3.671902 5.631889 41 H 6.582740 4.511761 2.586023 2.262863 3.716892 42 H 8.833888 4.506055 2.588908 5.989594 6.017013 43 H 7.290993 2.556563 4.508561 5.760934 5.360602 44 H 4.095693 2.295634 6.137423 3.359446 2.079210 45 H 3.531208 3.836339 6.740429 2.706485 2.047882 46 H 4.207310 4.672712 5.545326 2.581727 5.135350 47 H 3.480887 4.401446 6.594059 3.918224 5.940726 48 H 4.619011 3.528775 4.881745 3.306448 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478141 6.439961 0.000000 9 N 9.221622 11.335831 7.628719 0.000000 10 C 1.319548 1.359518 5.765778 10.028762 0.000000 11 C 2.201706 1.320549 5.659876 11.372521 2.088753 12 C 2.435184 3.602513 3.347852 10.005243 3.474669 13 C 3.281586 4.363143 2.970022 10.017020 4.256038 14 C 4.614914 5.856612 2.477578 10.049221 5.711659 15 C 5.708351 6.852545 3.164775 10.351339 6.721961 16 C 4.746389 6.426388 1.301641 8.885748 6.005529 17 C 6.095604 8.072950 2.308067 7.753234 7.412749 18 C 5.300136 7.400028 1.381214 6.860129 6.607779 19 C 8.295090 10.460999 6.488172 1.157901 9.184145 20 C 5.688470 7.914033 2.466488 5.385959 6.922235 21 C 6.605551 8.850499 3.731736 4.830875 7.803758 22 C 7.327058 9.581316 4.877040 3.508207 8.423894 23 C 7.238059 9.459895 5.082549 2.596101 8.242196 24 C 6.410847 8.588665 4.250772 3.508680 7.409972 25 C 5.580147 7.773205 2.869354 4.832234 6.705354 26 C 3.969632 4.256904 4.434576 11.373147 4.567146 27 C 4.312686 4.309177 5.217361 11.586826 4.640888 28 C 5.377048 4.839428 6.565841 12.915716 5.455335 29 C 6.069559 5.299626 7.224097 13.979007 6.134921 30 C 5.831267 5.253289 6.684085 13.810282 6.078615 31 C 4.848602 4.749861 5.348259 12.569615 5.342725 32 H 2.099577 2.151986 6.398099 9.764546 1.080719 33 H 3.230004 2.150677 6.133182 12.301184 3.149908 34 H 3.211030 4.971244 1.980652 8.182117 4.332979 35 H 5.108509 6.102238 3.321217 10.943790 6.143108 36 H 6.971921 8.972013 3.350852 7.706130 8.278109 37 H 6.975713 9.170373 4.068844 5.637079 8.198752 38 H 8.161158 10.398785 5.836398 3.487355 9.230291 39 H 6.662742 8.734827 4.893377 3.488284 7.540820 40 H 5.157424 7.243071 2.520709 5.648094 6.253040 41 H 4.111639 4.389517 4.986043 10.810987 4.449077 42 H 7.006162 6.006466 8.299221 14.989410 6.942953 43 H 6.628020 5.931874 7.431488 14.702399 6.852224 44 H 3.263927 3.971584 4.035145 10.905845 4.128780 45 H 2.520532 4.196360 2.732918 9.136594 3.755406 46 H 5.582473 6.869936 2.968791 9.613778 6.583299 47 H 6.623253 7.853281 3.464893 10.531786 7.699150 48 H 6.029792 6.830697 4.169742 11.309459 6.893066 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550145 0.000000 14 C 4.755135 2.547508 1.559982 0.000000 15 C 5.826958 3.914087 2.550984 1.534590 0.000000 16 C 5.434833 2.956830 2.518866 1.506651 2.483360 17 C 7.216182 4.762622 4.810869 3.914174 4.677948 18 C 6.679939 4.355463 4.268887 3.669826 4.344529 19 C 10.412343 8.932981 8.937464 8.922834 9.255421 20 C 7.406574 5.333710 5.287477 4.936685 5.475814 21 C 8.395613 6.366500 6.524390 6.143414 6.765582 22 C 9.282188 7.446379 7.594314 7.342919 7.879954 23 C 9.283130 7.636317 7.628845 7.537188 7.918851 24 C 8.400386 6.804155 6.608315 6.600205 6.859861 25 C 7.416232 5.607043 5.351299 5.237276 5.549180 26 C 3.205050 2.506500 1.523989 2.531163 3.006676 27 C 3.591337 3.568494 2.536906 3.623827 3.675707 28 C 4.220109 4.698524 3.806954 4.769012 4.684291 29 C 4.521518 5.054153 4.348048 5.121369 5.137959 30 C 4.215635 4.367805 3.843125 4.414513 4.680398 31 C 3.560064 3.090528 2.553854 3.112223 3.643874 32 H 3.132314 4.460523 5.181541 6.618159 7.567672 33 H 1.081516 2.857156 3.536841 4.810821 5.839693 34 H 4.344964 2.644021 1.931054 2.511137 3.073765 35 H 4.878027 2.762757 2.165340 1.093001 2.159957 36 H 8.138899 5.719290 5.868852 4.950111 5.679072 37 H 8.631158 6.513558 6.807199 6.304123 7.042799 38 H 10.121106 8.306042 8.554388 8.274376 8.861081 39 H 8.655148 7.268751 6.957603 7.080549 7.202606 40 H 6.862844 5.126625 4.639401 4.612934 4.771975 41 H 3.903417 3.820202 2.739497 3.875163 3.819331 42 H 5.345160 6.099151 5.430979 6.173194 6.107113 43 H 4.869485 5.044344 4.688181 5.085113 5.397599 44 H 2.736876 1.091227 2.188883 2.811075 4.234808 45 H 3.312196 1.091452 2.178620 2.765183 4.188678 46 H 6.000123 4.197925 2.769655 2.164778 1.091979 47 H 6.785763 4.710591 3.502179 2.169735 1.092029 48 H 5.787985 4.239838 2.811939 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715928 3.024372 2.501949 3.721251 1.401016 22 C 5.973078 4.402354 3.774190 2.455055 2.421067 23 C 6.315484 5.195764 4.264044 1.438200 2.789859 24 C 5.539872 4.939272 3.765082 2.455090 2.421108 25 C 4.155655 3.758788 2.487211 3.722257 1.400410 26 C 3.861043 6.236417 5.759131 10.320590 6.778017 27 C 4.886953 7.253016 6.586174 10.598123 7.418825 28 C 6.137007 8.538151 7.936202 11.945563 8.800203 29 C 6.574823 8.974285 8.560966 12.969345 9.574438 30 C 5.854369 8.178995 7.946974 12.751137 9.092721 31 C 4.506409 6.813618 6.585587 11.491121 7.752202 32 H 6.800950 8.037836 7.141577 9.013229 7.249193 33 H 5.688458 7.594499 7.199043 11.309625 8.077179 34 H 2.491259 4.247049 3.231131 7.128107 3.831405 35 H 2.120782 4.258906 4.328620 9.803766 5.703571 36 H 3.488814 1.079868 2.209845 6.601421 2.936481 37 H 4.818072 2.735053 2.724641 4.588614 2.160762 38 H 6.861926 5.068603 4.649495 2.673398 3.405637 39 H 6.185283 5.879528 4.636444 2.673571 3.405780 40 H 3.776127 4.027204 2.685657 4.597741 2.150616 41 H 4.925260 7.181244 6.338296 9.865967 6.985608 42 H 7.639989 10.041034 9.639104 13.994530 10.647894 43 H 6.488043 8.719390 8.630787 13.625203 9.850585 44 H 3.343514 5.070298 4.941674 9.816785 6.063077 45 H 2.571183 3.923048 3.505261 8.052785 4.428907 46 H 2.756835 4.791355 4.174469 8.554576 5.069113 47 H 2.695182 4.494750 4.396064 9.427304 5.581524 48 H 3.437662 5.711750 5.399379 10.229875 6.521328 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038571 9.087119 9.049358 7.956370 6.741305 27 C 8.739969 9.658244 9.424147 8.217654 7.125098 28 C 10.121867 11.044163 10.792484 9.567694 8.495562 29 C 10.855177 11.876537 11.753635 10.587193 9.434949 30 C 10.305377 11.424076 11.462439 10.392152 9.154333 31 C 8.942320 10.082131 10.176079 9.154694 7.887620 32 H 8.048660 8.503694 8.213209 7.425989 6.909597 33 H 9.089079 10.063297 10.127650 9.232869 8.166604 34 H 5.156364 6.042686 5.873906 4.757707 3.575164 35 H 6.798053 8.069639 8.394674 7.545843 6.169761 36 H 2.924907 4.245381 5.261088 5.279717 4.283418 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875672 3.392192 2.145393 1.083807 41 H 8.328032 9.131652 8.763867 7.502285 6.510965 42 H 11.934504 12.946283 12.797296 11.611502 10.479460 43 H 11.013017 12.183764 12.307867 11.286752 10.016930 44 H 7.009498 8.170218 8.489732 7.732882 6.498105 45 H 5.364109 6.455524 6.741263 6.028831 4.846290 46 H 6.425916 7.411617 7.280986 6.125852 4.894416 47 H 6.780928 7.934578 8.076284 7.111012 5.798742 48 H 7.825984 8.926877 8.916421 7.805839 6.523958 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535174 5.465468 6.248055 7.018932 7.073699 33 H 3.043380 3.535395 3.903434 3.882096 3.429774 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742735 4.022001 4.969550 5.021425 4.065679 36 H 7.287460 8.326991 9.605662 10.008388 9.166615 37 H 8.326593 9.166750 10.530647 11.147825 10.474318 38 H 10.060976 10.677101 12.063229 12.864180 12.365101 39 H 8.193225 8.272333 9.574323 10.688285 10.633495 40 H 5.931948 6.199951 7.550921 8.542296 8.354773 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989529 4.916485 4.968057 4.034072 45 H 3.457216 4.471218 5.688320 6.113557 5.417251 46 H 3.347697 3.694695 4.801051 5.517372 5.290640 47 H 4.007775 4.731271 5.657177 5.990689 5.435991 48 H 2.667940 3.178251 3.939109 4.281674 3.911742 31 32 33 34 35 31 C 0.000000 32 H 6.378868 0.000000 33 H 2.972790 4.165045 0.000000 34 H 4.434555 4.961643 4.921632 0.000000 35 H 2.796341 7.125306 4.721921 3.516440 0.000000 36 H 7.805363 8.858884 8.519290 5.287661 5.201737 37 H 9.092760 8.513671 9.254474 5.685343 6.805156 38 H 11.009582 9.272016 10.903706 7.066677 8.938748 39 H 9.468628 7.461472 9.518433 5.038083 8.088720 40 H 7.144302 6.516012 7.579444 2.784451 5.628406 41 H 3.371822 5.125768 4.123337 3.185477 4.516191 42 H 3.388288 7.777673 4.644102 6.937029 6.028230 43 H 2.134511 7.867211 3.944010 6.556891 4.533777 44 H 2.798984 5.164916 2.695704 3.630437 2.580866 45 H 4.098877 4.603506 3.799227 2.525203 3.094366 46 H 4.288883 7.318326 6.175734 2.625909 3.062902 47 H 4.442377 8.544992 6.759640 3.896214 2.514978 48 H 3.112235 7.776662 5.646715 3.726876 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304972 0.000000 38 H 4.709292 2.464328 0.000000 39 H 6.294117 4.960019 4.302057 0.000000 40 H 4.753342 4.298056 4.959663 2.479333 0.000000 41 H 8.258020 8.867510 10.173501 7.452224 5.538279 42 H 11.070595 12.230914 13.938254 11.673622 9.567493 43 H 9.655090 11.096216 13.091544 11.582380 9.261714 44 H 5.956462 7.008820 8.972792 8.261342 6.070421 45 H 4.828918 5.473727 7.276965 6.600714 4.537851 46 H 5.804495 6.861498 8.438878 6.354027 4.009717 47 H 5.388444 6.969242 8.867950 7.527804 5.133180 48 H 6.710658 8.105672 9.918616 8.071452 5.681110 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965336 4.505839 0.000000 45 H 4.552385 7.168956 6.066297 1.778140 0.000000 46 H 3.523184 6.480468 6.127432 4.755515 4.377120 47 H 4.896285 6.911271 6.020658 4.916141 4.848290 48 H 3.518220 5.184312 4.622877 4.442621 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359446 0.0722542 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996484297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000012 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3230 384. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000003019 -0.000001353 2 9 -0.000000888 -0.000001373 -0.000000243 3 9 0.000001224 0.000002990 0.000000843 4 8 0.000000488 0.000000728 0.000000291 5 7 -0.000002064 0.000000994 0.000000876 6 7 -0.000002024 0.000001374 0.000001278 7 7 -0.000003056 0.000002406 0.000002017 8 7 0.000000541 -0.000000925 -0.000000573 9 7 0.000001184 0.000001255 0.000000084 10 6 -0.000002702 0.000002171 0.000001581 11 6 -0.000002528 0.000001045 0.000001224 12 6 -0.000001562 -0.000000635 0.000000247 13 6 -0.000000219 0.000000354 -0.000000051 14 6 0.000000681 -0.000001183 -0.000000601 15 6 0.000002016 -0.000000790 -0.000000831 16 6 0.000000322 -0.000001601 -0.000000837 17 6 0.000000051 -0.000002720 -0.000001176 18 6 0.000000425 -0.000001570 -0.000000780 19 6 0.000001191 0.000000744 -0.000000002 20 6 0.000000688 -0.000000998 -0.000000488 21 6 0.000000214 -0.000001498 -0.000000771 22 6 0.000000677 -0.000001066 -0.000000590 23 6 0.000000774 0.000000243 -0.000000202 24 6 0.000001345 0.000000656 0.000000123 25 6 0.000001173 0.000000126 -0.000000255 26 6 -0.000000102 0.000000412 0.000000188 27 6 0.000000656 0.000001529 0.000000395 28 6 0.000000334 0.000001953 0.000000900 29 6 0.000000181 0.000001263 0.000000369 30 6 -0.000000353 0.000000103 0.000000181 31 6 -0.000000561 -0.000000234 0.000000194 32 1 -0.000002891 0.000003035 0.000002088 33 1 -0.000002625 0.000000867 0.000001105 34 1 0.000000502 0.000000586 0.000000063 35 1 0.000000097 -0.000001731 -0.000000837 36 1 0.000000065 -0.000003405 -0.000001428 37 1 -0.000000328 -0.000002299 -0.000000917 38 1 0.000000046 -0.000001345 -0.000000611 39 1 0.000001804 0.000001566 0.000000150 40 1 0.000001507 0.000000563 -0.000000256 41 1 0.000000896 0.000002128 0.000000599 42 1 0.000000147 0.000001587 0.000000646 43 1 -0.000000803 -0.000000441 0.000000049 44 1 -0.000001921 -0.000000843 0.000000058 45 1 -0.000001481 -0.000000545 0.000000237 46 1 0.000002302 -0.000000181 -0.000000775 47 1 0.000002306 -0.000001672 -0.000001376 48 1 0.000002028 -0.000000605 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000077 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 7.28D-12 DEPred=-1.53D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.22566618D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -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 0.000330 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.946804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963140 7.946454 6.664000 2 9 0 -2.012774 10.802653 2.890084 3 9 0 2.348965 9.531847 -0.058570 4 8 0 1.107075 8.410620 4.440545 5 7 0 1.134678 11.169459 5.058022 6 7 0 2.181928 10.899829 5.862978 7 7 0 2.704206 12.552605 4.414238 8 7 0 -0.482831 7.355926 6.490467 9 7 0 3.712417 4.226414 12.040548 10 6 0 3.095899 11.753394 5.441920 11 6 0 1.464760 12.150870 4.199226 12 6 0 -0.086649 10.392491 5.137520 13 6 0 -0.045097 9.172597 4.181969 14 6 0 -1.330103 8.307381 4.365556 15 6 0 -1.303055 7.078786 3.446433 16 6 0 -1.462958 7.860281 5.798192 17 6 0 -2.194798 7.255393 8.035213 18 6 0 -0.875940 7.013123 7.769414 19 6 0 2.938028 4.699560 11.321391 20 6 0 0.107558 6.424896 8.696865 21 6 0 -0.142918 6.372978 10.074331 22 6 0 0.779644 5.805092 10.938674 23 6 0 1.975817 5.286817 10.428250 24 6 0 2.242452 5.340893 9.055926 25 6 0 1.310281 5.907864 8.199590 26 6 0 0.060301 9.664763 2.743497 27 6 0 1.174479 9.354231 1.964869 28 6 0 1.264590 9.844104 0.671031 29 6 0 0.284928 10.642518 0.103253 30 6 0 -0.831516 10.958398 0.871069 31 6 0 -0.921438 10.467681 2.162825 32 1 0 4.075775 11.805676 5.894758 33 1 0 0.778499 12.534904 3.456770 34 1 0 0.975847 7.977020 5.303237 35 1 0 -2.195570 8.927431 4.118254 36 1 0 -2.751356 7.050617 8.937667 37 1 0 -1.056992 6.793808 10.479171 38 1 0 0.584514 5.768019 12.004339 39 1 0 3.171521 4.938061 8.668737 40 1 0 1.505953 5.947299 7.134323 41 1 0 1.965206 8.737782 2.372419 42 1 0 0.398061 11.004607 -0.911445 43 1 0 -1.631132 11.579084 0.484357 44 1 0 -0.934580 11.038096 4.903032 45 1 0 -0.171744 10.052240 6.171084 46 1 0 -0.414861 6.478781 3.655051 47 1 0 -2.190686 6.464229 3.610617 48 1 0 -1.282602 7.385438 2.398263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827371 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661101 4.226015 4.800153 0.000000 5 N 5.455185 3.839395 5.507792 2.827230 0.000000 6 N 5.986300 5.142282 6.079803 3.061827 1.348105 7 N 7.641785 5.256927 5.408991 4.439319 2.188828 8 N 2.555537 5.213772 7.459463 2.800422 4.383066 9 N 9.343930 12.639451 13.281389 9.058446 10.178717 10 C 7.259354 5.789154 5.979010 4.016504 2.082005 11 C 6.584720 3.952819 5.076408 3.765055 1.345234 12 C 4.072768 2.988170 5.802781 2.416312 1.449703 13 C 4.022298 2.863181 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882835 2.440516 3.840071 15 C 3.723100 3.831502 5.624926 2.927587 5.027262 16 C 1.734242 4.173361 7.185162 2.958235 4.271560 17 C 1.717015 6.252083 9.557057 5.015830 5.938770 18 C 2.539577 6.281782 8.832967 4.119067 5.354377 19 C 8.188858 11.525846 12.377459 8.029346 9.183760 20 C 3.984578 7.574910 9.556918 4.801916 6.066879 21 C 4.696789 8.644754 10.902458 6.119968 7.057041 22 C 6.071795 9.876893 11.717117 7.008686 7.967719 23 C 6.755482 10.156636 11.319581 6.809220 8.009516 24 C 6.293524 9.271212 10.032421 5.658096 7.154200 25 C 4.977551 7.949372 9.077958 4.520565 6.130633 26 C 5.240623 2.369372 3.620390 2.355542 2.962334 27 C 6.417443 3.621123 2.346331 2.650267 3.586674 28 C 7.575650 4.072362 1.343759 4.035953 4.584663 29 C 7.801418 3.615454 2.349474 4.946655 5.054649 30 C 6.868310 2.344365 3.607594 4.794837 4.630447 31 C 5.548488 1.353561 4.062747 3.678909 3.619706 32 H 8.064220 6.863275 6.602597 4.738599 3.123291 33 H 6.733503 3.333621 4.882860 4.252704 2.134318 34 H 4.167521 4.768581 5.749079 0.974407 3.205780 35 H 2.834132 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155176 10.634945 6.079573 6.864238 37 H 4.417863 8.635890 11.407952 6.615306 7.303328 38 H 6.771311 10.731407 12.759054 8.029160 8.816437 39 H 7.120636 9.729500 9.896734 5.847924 7.484404 40 H 4.918396 7.346391 8.080678 3.671988 5.632035 41 H 6.582740 4.511761 2.586023 2.262867 3.716893 42 H 8.833875 4.506055 2.588908 5.989596 6.017002 43 H 7.290970 2.556564 4.508560 5.760934 5.360588 44 H 4.095646 2.295625 6.137422 3.359446 2.079209 45 H 3.531175 3.836336 6.740428 2.706484 2.047883 46 H 4.207323 4.672727 5.545352 2.581723 5.135354 47 H 3.480924 4.401449 6.594061 3.918220 5.940725 48 H 4.619033 3.528796 4.881739 3.306428 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478162 6.439985 0.000000 9 N 9.221672 11.335897 7.628719 0.000000 10 C 1.319547 1.359518 5.765803 10.028830 0.000000 11 C 2.201706 1.320549 5.659893 11.372569 2.088753 12 C 2.435185 3.602513 3.347858 10.005259 3.474669 13 C 3.281579 4.363149 2.970028 10.017031 4.256036 14 C 4.614913 5.856616 2.477576 10.049219 5.711660 15 C 5.708341 6.852552 3.164762 10.351319 6.721957 16 C 4.746393 6.426390 1.301641 8.885748 6.005533 17 C 6.095593 8.072927 2.308068 7.753232 7.412736 18 C 5.300144 7.400034 1.381214 6.860128 6.607790 19 C 8.295136 10.461058 6.488172 1.157900 9.184208 20 C 5.688493 7.914056 2.466489 5.385959 6.922264 21 C 6.605511 8.850455 3.731729 4.830875 7.803720 22 C 7.327034 9.581291 4.877035 3.508206 8.423873 23 C 7.238100 9.459945 5.082548 2.596101 8.242251 24 C 6.410955 8.588787 4.250777 3.508680 7.410099 25 C 5.580254 7.773320 2.869362 4.832234 6.705475 26 C 3.969616 4.256905 4.434581 11.373159 4.567134 27 C 4.312665 4.309185 5.217369 11.586844 4.640875 28 C 5.377023 4.839429 6.565847 12.915736 5.455315 29 C 6.069535 5.299617 7.224102 13.979024 6.134897 30 C 5.831246 5.253273 6.684087 13.810293 6.078592 31 C 4.848584 4.749849 5.348260 12.569624 5.342706 32 H 2.099577 2.151985 6.398127 9.764629 1.080719 33 H 3.230004 2.150677 6.133196 12.301225 3.149908 34 H 3.211036 4.971270 1.980660 8.182128 4.332996 35 H 5.108513 6.102237 3.321219 10.943793 6.143109 36 H 6.971904 8.971981 3.350852 7.706125 8.278089 37 H 6.975618 9.170265 4.068832 5.637080 8.198652 38 H 8.161098 10.398718 5.836391 3.487353 9.230229 39 H 6.662901 8.735011 4.893385 3.488284 7.541010 40 H 5.157597 7.243254 2.520722 5.648095 6.253230 41 H 4.111620 4.389535 4.986054 10.811009 4.449069 42 H 7.006138 6.006455 8.299226 14.989429 6.942928 43 H 6.627999 5.931852 7.431488 14.702409 6.852198 44 H 3.263930 3.971577 4.035146 10.905858 4.128779 45 H 2.520537 4.196358 2.732927 9.136605 3.755408 46 H 5.582465 6.869955 2.968769 9.613748 6.583303 47 H 6.623250 7.853286 3.464885 10.531770 7.699150 48 H 6.029773 6.830696 4.169729 11.309434 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339173 1.550143 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914084 2.550983 1.534589 0.000000 16 C 5.434830 2.956823 2.518865 1.506650 2.483360 17 C 7.216153 4.762594 4.810860 3.914174 4.677959 18 C 6.679937 4.355452 4.268885 3.669825 4.344525 19 C 10.412386 8.932994 8.937474 8.922833 9.255402 20 C 7.406587 5.333710 5.287480 4.936685 5.475805 21 C 8.395566 6.366455 6.524366 6.143405 6.765583 22 C 9.282158 7.446346 7.594297 7.342912 7.879950 23 C 9.283165 7.636328 7.628854 7.537186 7.918834 24 C 8.400484 6.804208 6.608350 6.600210 6.859833 25 C 7.416327 5.607099 5.351337 5.237283 5.549152 26 C 3.205056 2.506498 1.523988 2.531163 3.006681 27 C 3.591351 3.568493 2.536906 3.623828 3.675711 28 C 4.220118 4.698521 3.806953 4.769011 4.684297 29 C 4.521518 5.054150 4.348047 5.121369 5.137969 30 C 4.215625 4.367800 3.843124 4.414512 4.680409 31 C 3.560055 3.090524 2.553852 3.112222 3.643884 32 H 3.132314 4.460524 5.181538 6.618160 7.567667 33 H 1.081516 2.857155 3.536854 4.810826 5.839708 34 H 4.344986 2.644023 1.931055 2.511134 3.073750 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138860 5.719257 5.868841 4.950113 5.679087 37 H 8.631052 6.513472 6.807152 6.304108 7.042809 38 H 10.121039 8.305986 8.554358 8.274366 8.861083 39 H 8.655298 7.268835 6.957658 7.080558 7.202568 40 H 6.863001 5.126727 4.639471 4.612946 4.771930 41 H 3.903439 3.820203 2.739499 3.875165 3.819332 42 H 5.345158 6.099148 5.430978 6.173194 6.107124 43 H 4.869469 5.044339 4.688179 5.085112 5.397611 44 H 2.736868 1.091228 2.188881 2.811071 4.234806 45 H 3.312193 1.091452 2.178621 2.765187 4.188677 46 H 6.000142 4.197924 2.769660 2.164779 1.091978 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239835 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715924 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539875 4.939266 3.765081 2.455090 2.421107 25 C 4.155659 3.758780 2.487210 3.722257 1.400410 26 C 3.861041 6.236409 5.759130 10.320601 6.778020 27 C 4.886955 7.253015 6.586178 10.598140 7.418834 28 C 6.137007 8.538148 7.936205 11.945581 8.800211 29 C 6.574822 8.974277 8.560966 12.969361 9.574443 30 C 5.854365 8.178981 7.946969 12.751146 9.092721 31 C 4.506404 6.813603 6.585581 11.491128 7.752201 32 H 6.800958 8.037829 7.141594 9.013306 7.249230 33 H 5.688452 7.594463 7.199036 11.309662 8.077187 34 H 2.491261 4.247049 3.231136 7.128118 3.831413 35 H 2.120783 4.258906 4.328621 9.803769 5.703574 36 H 3.488815 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735067 2.724640 4.588616 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185288 5.879520 4.636443 2.673570 3.405780 40 H 3.776133 4.027191 2.685653 4.597742 2.150615 41 H 4.925265 7.181249 6.338305 9.865988 6.985622 42 H 7.639987 10.041026 9.639104 13.994546 10.647899 43 H 6.488037 8.719372 8.630780 13.625211 9.850583 44 H 3.343501 5.070261 4.941658 9.816794 6.063071 45 H 2.571180 3.923019 3.505250 8.052795 4.428905 46 H 2.756829 4.791359 4.174457 8.554546 5.069094 47 H 2.695188 4.494776 4.396070 9.427290 5.581522 48 H 3.437662 5.711761 5.399375 10.229851 6.521316 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038549 9.087103 9.049367 7.956405 6.741342 27 C 8.739953 9.658233 9.424162 8.217696 7.125141 28 C 10.121850 11.044152 10.792499 9.567736 8.495604 29 C 10.855156 11.876523 11.753647 10.587232 9.434987 30 C 10.305351 11.424056 11.462446 10.392185 9.154366 31 C 8.942293 10.082110 10.176085 9.154725 7.887651 32 H 8.048627 8.503680 8.213276 7.426134 6.909732 33 H 9.089029 10.063263 10.127679 9.232957 8.166688 34 H 5.156347 6.042675 5.873916 4.757743 3.575208 35 H 6.798048 8.069635 8.394676 7.545852 6.169771 36 H 2.924918 4.245388 5.261083 5.279703 4.283403 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156695 3.409448 3.875875 39 H 3.875588 3.409609 2.155743 1.084139 2.150542 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328021 9.131646 8.763886 7.502332 6.511013 42 H 11.934484 12.946269 12.797309 11.611542 10.479499 43 H 11.012988 12.183742 12.307872 11.286783 10.016959 44 H 7.009449 8.170181 8.489738 7.732928 6.498152 45 H 5.364059 6.455487 6.741271 6.028883 4.846347 46 H 6.425908 7.411603 7.280958 6.125810 4.894374 47 H 6.780950 7.934591 8.076272 7.110976 5.798706 48 H 7.825980 8.926868 8.916400 7.805808 6.523930 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465449 6.248028 7.018902 7.073672 33 H 3.043399 3.535428 3.903464 3.882114 3.429776 34 H 3.199839 3.616748 5.002670 5.884054 5.639086 35 H 2.742731 4.021997 4.969542 5.021417 4.065671 36 H 7.287450 8.326988 9.605658 10.008379 9.166599 37 H 8.326547 9.166710 10.530606 11.147780 10.474267 38 H 10.060945 10.677076 12.063203 12.864150 12.365067 39 H 8.193282 8.272398 9.574390 10.688347 10.633550 40 H 5.932014 6.200025 7.550992 8.542361 8.354832 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745802 3.989529 4.916483 4.968055 4.034067 45 H 3.457216 4.471217 5.688318 6.113555 5.417248 46 H 3.347714 3.694717 4.801076 5.517399 5.290664 47 H 4.007775 4.731272 5.657178 5.990690 5.435993 48 H 2.667939 3.178242 3.939106 4.281681 3.911757 31 32 33 34 35 31 C 0.000000 32 H 6.378847 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434554 4.961659 4.921656 0.000000 35 H 2.796335 7.125308 4.721918 3.516440 0.000000 36 H 7.805345 8.858871 8.519244 5.287660 5.201737 37 H 9.092707 8.513575 9.254368 5.685307 6.805142 38 H 11.009547 9.271957 10.903638 7.066654 8.938741 39 H 9.468680 7.461687 9.518570 5.038139 8.088734 40 H 7.144359 6.516217 7.579586 2.784538 5.628421 41 H 3.371823 5.125753 4.123375 3.185480 4.516188 42 H 3.388289 7.777640 4.644119 6.937030 6.028222 43 H 2.134511 7.867183 3.944001 6.556890 4.533769 44 H 2.798979 5.164916 2.695691 3.630439 2.580867 45 H 4.098875 4.603510 3.799222 2.525205 3.094378 46 H 4.288903 7.318327 6.175763 2.625892 3.062902 47 H 4.442378 8.544992 6.759647 3.896208 2.514972 48 H 3.112249 7.776643 5.646731 3.726853 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305006 0.000000 38 H 4.709306 2.464331 0.000000 39 H 6.294099 4.960019 4.302055 0.000000 40 H 4.753319 4.298054 4.959662 2.479335 0.000000 41 H 8.258024 8.867477 10.173480 7.452295 5.538360 42 H 11.070586 12.230868 13.938224 11.673686 9.567558 43 H 9.655070 11.096162 13.091507 11.582432 9.261768 44 H 5.956420 7.008729 8.972732 8.261418 6.070508 45 H 4.828884 5.473633 7.276905 6.600796 4.537954 46 H 5.804502 6.861500 8.438871 6.353974 4.009655 47 H 5.388475 6.969284 8.867977 7.527750 5.133114 48 H 6.710674 8.105676 9.918612 8.071412 5.681069 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965333 4.505834 0.000000 45 H 4.552385 7.168954 6.066295 1.778142 0.000000 46 H 3.523202 6.480496 6.127456 4.755515 4.377115 47 H 4.896286 6.911273 6.020660 4.916137 4.848293 48 H 3.518204 5.184321 4.622897 4.442623 4.751843 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995456329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000026 0.000017 -0.000023 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2941 2765. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000097 -0.000003081 -0.000001140 2 9 -0.000001198 -0.000001259 -0.000000310 3 9 0.000000839 0.000003053 0.000001150 4 8 0.000000390 0.000001177 0.000000194 5 7 -0.000002259 0.000000266 0.000000945 6 7 -0.000002147 0.000001518 0.000001196 7 7 -0.000002913 0.000001821 0.000001496 8 7 0.000000830 -0.000000958 -0.000000810 9 7 0.000001447 0.000001128 0.000000267 10 6 -0.000002631 0.000002635 0.000001915 11 6 -0.000002458 0.000001751 0.000001371 12 6 -0.000001228 0.000000314 0.000000367 13 6 0.000000130 -0.000000683 0.000000193 14 6 0.000000343 -0.000001021 -0.000000632 15 6 0.000001696 -0.000001039 -0.000001089 16 6 0.000000484 -0.000001474 -0.000000746 17 6 0.000000213 -0.000002653 -0.000001197 18 6 0.000000342 -0.000001543 -0.000000694 19 6 0.000000783 0.000000921 -0.000000264 20 6 0.000000495 -0.000000919 -0.000000738 21 6 0.000000144 -0.000001512 -0.000000389 22 6 -0.000000029 -0.000000785 -0.000000383 23 6 0.000001322 -0.000000014 -0.000000140 24 6 0.000001435 0.000000743 -0.000000314 25 6 0.000001431 0.000000080 -0.000000372 26 6 0.000000171 0.000000474 0.000000156 27 6 0.000000310 0.000001566 0.000000678 28 6 0.000001032 0.000001890 0.000000131 29 6 -0.000000051 0.000001242 0.000000750 30 6 -0.000000528 0.000000182 0.000000163 31 6 -0.000000284 -0.000000274 -0.000000297 32 1 -0.000002897 0.000002933 0.000002120 33 1 -0.000002690 0.000000832 0.000001159 34 1 0.000000532 0.000000554 0.000000131 35 1 0.000000216 -0.000001886 -0.000000696 36 1 -0.000000077 -0.000003394 -0.000001444 37 1 -0.000000286 -0.000002428 -0.000000880 38 1 -0.000000054 -0.000001358 -0.000000563 39 1 0.000001895 0.000001579 0.000000072 40 1 0.000001615 0.000000543 -0.000000189 41 1 0.000000920 0.000002055 0.000000674 42 1 0.000000200 0.000001597 0.000000581 43 1 -0.000000797 -0.000000426 0.000000056 44 1 -0.000001846 -0.000001045 0.000000352 45 1 -0.000001593 -0.000000689 0.000000127 46 1 0.000002383 -0.000000199 -0.000000722 47 1 0.000002466 -0.000001610 -0.000001387 48 1 0.000002000 -0.000000607 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000095 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.05D-11 DEPred=-4.95D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.00320558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114439D-03 Quartic linear search produced a step of -0.48640. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 -0.00000 2.78595 R32 2.71781 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90429 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15833 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10957 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A60 2.08672 -0.00000 0.00000 -0.00000 0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 -0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 -0.00000 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1.05377 D46 -3.10633 -0.00000 -0.00000 -0.00000 -0.00001 -3.10634 D47 -1.04159 -0.00000 -0.00000 -0.00000 -0.00001 -1.04160 D48 -0.02128 0.00000 0.00000 0.00000 0.00000 -0.02127 D49 -3.13104 0.00000 -0.00000 0.00000 -0.00000 -3.13104 D50 2.04774 -0.00000 0.00000 -0.00000 0.00000 2.04774 D51 -1.06202 -0.00000 -0.00000 -0.00000 -0.00000 -1.06202 D52 -2.12329 -0.00000 -0.00000 -0.00000 -0.00000 -2.12329 D53 1.05013 -0.00000 -0.00000 -0.00000 -0.00000 1.05013 D54 1.01280 -0.00000 -0.00001 -0.00001 -0.00001 1.01279 D55 3.10675 -0.00000 -0.00001 -0.00001 -0.00001 3.10673 D56 -1.08284 -0.00000 -0.00001 -0.00001 -0.00001 -1.08285 D57 -1.11998 0.00000 -0.00001 -0.00001 -0.00001 -1.11999 D58 0.97397 -0.00000 -0.00001 -0.00001 -0.00001 0.97396 D59 3.06757 0.00000 -0.00001 -0.00001 -0.00001 3.06756 D60 3.09453 0.00000 -0.00001 -0.00001 -0.00001 3.09452 D61 -1.09470 0.00000 -0.00001 -0.00001 -0.00001 -1.09471 D62 0.99890 0.00000 -0.00001 -0.00001 -0.00001 0.99888 D63 2.35129 0.00000 0.00002 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D82 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D83 0.00801 -0.00000 -0.00000 0.00000 -0.00000 0.00801 D84 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D85 0.00695 0.00000 -0.00000 -0.00000 -0.00000 0.00695 D86 3.13928 0.00000 0.00000 -0.00000 0.00000 3.13929 D87 -3.11641 -0.00000 -0.00000 -0.00000 -0.00000 -3.11641 D88 0.01593 -0.00000 -0.00000 -0.00000 -0.00000 0.01593 D89 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D90 0.00101 -0.00000 -0.00000 0.00000 0.00000 0.00101 D91 0.00641 -0.00000 -0.00000 0.00000 -0.00000 0.00641 D92 -3.13137 -0.00000 -0.00000 -0.00000 -0.00000 -3.13137 D93 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 D94 0.00290 -0.00000 -0.00000 -0.00000 -0.00000 0.00290 D95 -0.00438 -0.00000 -0.00000 0.00000 0.00000 -0.00438 D96 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D97 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.298783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963146 7.946453 6.664005 2 9 0 -2.012775 10.802657 2.890078 3 9 0 2.348963 9.531829 -0.058568 4 8 0 1.107069 8.410623 4.440549 5 7 0 1.134683 11.169456 5.058025 6 7 0 2.181923 10.899828 5.862994 7 7 0 2.704230 12.552580 4.414237 8 7 0 -0.482835 7.355933 6.490469 9 7 0 3.712428 4.226423 12.040540 10 6 0 3.095905 11.753380 5.441933 11 6 0 1.464781 12.150855 4.199219 12 6 0 -0.086650 10.392497 5.137519 13 6 0 -0.045102 9.172600 4.181971 14 6 0 -1.330111 8.307389 4.365560 15 6 0 -1.303071 7.078796 3.446434 16 6 0 -1.462964 7.860288 5.798196 17 6 0 -2.194800 7.255392 8.035215 18 6 0 -0.875942 7.013126 7.769415 19 6 0 2.938037 4.699569 11.321384 20 6 0 0.107559 6.424900 8.696864 21 6 0 -0.142933 6.372943 10.074326 22 6 0 0.779631 5.805059 10.938667 23 6 0 1.975823 5.286824 10.428246 24 6 0 2.242475 5.340940 9.055926 25 6 0 1.310301 5.907908 8.199592 26 6 0 0.060298 9.664761 2.743496 27 6 0 1.174475 9.354224 1.964870 28 6 0 1.264589 9.844092 0.671030 29 6 0 0.284929 10.642507 0.103249 30 6 0 -0.831515 10.958392 0.871064 31 6 0 -0.921438 10.467680 2.162821 32 1 0 4.075778 11.805658 5.894780 33 1 0 0.778529 12.534886 3.456753 34 1 0 0.975840 7.977024 5.303242 35 1 0 -2.195575 8.927443 4.118263 36 1 0 -2.751359 7.050614 8.937669 37 1 0 -1.057023 6.793738 10.479165 38 1 0 0.584488 5.767954 12.004329 39 1 0 3.171557 4.938139 8.668738 40 1 0 1.505985 5.947373 7.134328 41 1 0 1.965200 8.737774 2.372423 42 1 0 0.398065 11.004592 -0.911449 43 1 0 -1.631128 11.579080 0.484349 44 1 0 -0.934577 11.038106 4.903029 45 1 0 -0.171750 10.052247 6.171083 46 1 0 -0.414873 6.478792 3.655041 47 1 0 -2.190699 6.464235 3.610628 48 1 0 -1.282632 7.385449 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827384 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661101 4.226016 4.800152 0.000000 5 N 5.455192 3.839404 5.507796 2.827225 0.000000 6 N 5.986299 5.142292 6.079820 3.061830 1.348105 7 N 7.641793 5.256941 5.408987 4.439304 2.188829 8 N 2.555538 5.213774 7.459456 2.800417 4.383060 9 N 9.343930 12.639452 13.281369 9.058437 10.178703 10 C 7.259356 5.789167 5.979024 4.016499 2.082005 11 C 6.584732 3.952833 5.076399 3.765041 1.345234 12 C 4.072778 2.988174 5.802782 2.416311 1.449703 13 C 4.022302 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882835 2.440518 3.840071 15 C 3.723095 3.831495 5.624923 2.927593 5.027263 16 C 1.734242 4.173366 7.185160 2.958233 4.271559 17 C 1.717015 6.252093 9.557054 5.015828 5.938773 18 C 2.539577 6.281788 8.832961 4.119063 5.354375 19 C 8.188858 11.525847 12.377442 8.029337 9.183747 20 C 3.984579 7.574915 9.556908 4.801910 6.066873 21 C 4.696788 8.644773 10.902461 6.119975 7.057062 22 C 6.071794 9.876908 11.717116 7.008689 7.967734 23 C 6.755483 10.156639 11.319566 6.809212 8.009504 24 C 6.293526 9.271202 10.032392 5.658074 7.154161 25 C 4.977553 7.949361 9.077931 4.520541 6.130593 26 C 5.240629 2.369373 3.620390 2.355542 2.962338 27 C 6.417445 3.621123 2.346331 2.650266 3.586678 28 C 7.575654 4.072363 1.343759 4.035953 4.584669 29 C 7.801424 3.615453 2.349474 4.946654 5.054657 30 C 6.868318 2.344365 3.607595 4.794837 4.630456 31 C 5.548497 1.353561 4.062746 3.678909 3.619714 32 H 8.064218 6.863288 6.602616 4.738595 3.123292 33 H 6.733522 3.333634 4.882837 4.252686 2.134318 34 H 4.167520 4.768583 5.749077 0.974407 3.205774 35 H 2.834133 2.249062 6.201937 3.358337 4.123153 36 H 2.452943 7.155187 10.634942 6.079571 6.864242 37 H 4.417861 8.635921 11.407967 6.615323 7.303372 38 H 6.771309 10.731430 12.759060 8.029169 8.816467 39 H 7.120639 9.729481 9.896693 5.847892 7.484346 40 H 4.918400 7.346368 8.080637 3.671945 5.631967 41 H 6.582739 4.511761 2.586023 2.262865 3.716893 42 H 8.833881 4.506055 2.588907 5.989595 6.017010 43 H 7.290980 2.556563 4.508561 5.760934 5.360598 44 H 4.095662 2.295631 6.137422 3.359446 2.079210 45 H 3.531180 3.836337 6.740429 2.706484 2.047882 46 H 4.207326 4.672715 5.545333 2.581724 5.135350 47 H 3.480913 4.401449 6.594062 3.918222 5.940726 48 H 4.619025 3.528782 4.881747 3.306444 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478152 6.439973 0.000000 9 N 9.221651 11.335865 7.628718 0.000000 10 C 1.319547 1.359518 5.765791 10.028798 0.000000 11 C 2.201706 1.320549 5.659886 11.372548 2.088753 12 C 2.435184 3.602513 3.347859 10.005256 3.474669 13 C 3.281584 4.363145 2.970026 10.017025 4.256037 14 C 4.614914 5.856613 2.477576 10.049219 5.711659 15 C 5.708347 6.852548 3.164766 10.351324 6.721960 16 C 4.746388 6.426387 1.301641 8.885747 6.005528 17 C 6.095586 8.072929 2.308068 7.753233 7.412731 18 C 5.300135 7.400026 1.381214 6.860128 6.607779 19 C 8.295116 10.461029 6.488172 1.157900 9.184177 20 C 5.688479 7.914042 2.466488 5.385959 6.922246 21 C 6.605525 8.850472 3.731733 4.830875 7.803732 22 C 7.327043 9.581300 4.877038 3.508207 8.423879 23 C 7.238081 9.459920 5.082548 2.596100 8.242223 24 C 6.410906 8.588728 4.250774 3.508679 7.410038 25 C 5.580204 7.773262 2.869357 4.832234 6.705416 26 C 3.969628 4.256905 4.434578 11.373152 4.567143 27 C 4.312680 4.309179 5.217364 11.586831 4.640884 28 C 5.377041 4.839429 6.565843 12.915721 5.455329 29 C 6.069551 5.299623 7.224099 13.979012 6.134914 30 C 5.831261 5.253285 6.684086 13.810287 6.078608 31 C 4.848596 4.749858 5.348260 12.569620 5.342719 32 H 2.099577 2.151986 6.398112 9.764588 1.080719 33 H 3.230004 2.150677 6.133190 12.301207 3.149908 34 H 3.211035 4.971255 1.980655 8.182121 4.332987 35 H 5.108510 6.102237 3.321218 10.943791 6.143108 36 H 6.971897 8.971985 3.350852 7.706128 8.278084 37 H 6.975657 9.170313 4.068839 5.637080 8.198693 38 H 8.161123 10.398747 5.836395 3.487354 9.230253 39 H 6.662831 8.734924 4.893380 3.488284 7.540922 40 H 5.157518 7.243165 2.520715 5.648094 6.253140 41 H 4.111633 4.389523 4.986046 10.810993 4.449074 42 H 7.006155 6.006463 8.299223 14.989416 6.942946 43 H 6.628014 5.931867 7.431489 14.702404 6.852216 44 H 3.263928 3.971582 4.035150 10.905858 4.128780 45 H 2.520534 4.196359 2.732927 9.136607 3.755407 46 H 5.582469 6.869940 2.968779 9.613759 6.583299 47 H 6.623251 7.853283 3.464882 10.531767 7.699149 48 H 6.029788 6.830699 4.169734 11.309444 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826961 3.914086 2.550984 1.534590 0.000000 16 C 5.434831 2.956826 2.518865 1.506650 2.483361 17 C 7.216160 4.762602 4.810861 3.914174 4.677957 18 C 6.679935 4.355457 4.268885 3.669825 4.344527 19 C 10.412367 8.932992 8.937468 8.922833 9.255407 20 C 7.406580 5.333712 5.287478 4.936684 5.475808 21 C 8.395588 6.366478 6.524377 6.143409 6.765582 22 C 9.282172 7.446365 7.594304 7.342915 7.879950 23 C 9.283149 7.636326 7.628849 7.537186 7.918839 24 C 8.400437 6.804187 6.608332 6.600206 6.859842 25 C 7.416281 5.607076 5.351318 5.237278 5.549162 26 C 3.205052 2.506499 1.523989 2.531163 3.006679 27 C 3.591342 3.568494 2.536906 3.623828 3.675709 28 C 4.220113 4.698523 3.806954 4.769012 4.684294 29 C 4.521519 5.054151 4.348048 5.121369 5.137963 30 C 4.215633 4.367803 3.843125 4.414512 4.680402 31 C 3.560062 3.090527 2.553853 3.112223 3.643877 32 H 3.132314 4.460523 5.181540 6.618159 7.567670 33 H 1.081516 2.857156 3.536845 4.810823 5.839699 34 H 4.344974 2.644024 1.931055 2.511135 3.073757 35 H 4.878027 2.762758 2.165340 1.093001 2.159957 36 H 8.138870 5.719266 5.868843 4.950112 5.679084 37 H 8.631102 6.513515 6.807174 6.304116 7.042805 38 H 10.121071 8.306016 8.554372 8.274370 8.861080 39 H 8.655228 7.268800 6.957632 7.080552 7.202581 40 H 6.862926 5.126681 4.639437 4.612938 4.771947 41 H 3.903425 3.820203 2.739498 3.875164 3.819333 42 H 5.345160 6.099150 5.430978 6.173194 6.107118 43 H 4.869481 5.044342 4.688180 5.085112 5.397604 44 H 2.736874 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188676 46 H 6.000127 4.197923 2.769655 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239838 2.811939 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024375 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939270 3.765082 2.455090 2.421107 25 C 4.155657 3.758785 2.487210 3.722257 1.400410 26 C 3.861042 6.236411 5.759129 10.320594 6.778017 27 C 4.886954 7.253014 6.586174 10.598128 7.418827 28 C 6.137007 8.538148 7.936202 11.945567 8.800205 29 C 6.574822 8.974280 8.560965 12.969350 9.574439 30 C 5.854367 8.178987 7.946971 12.751141 9.092720 31 C 4.506406 6.813609 6.585584 11.491124 7.752201 32 H 6.800951 8.037819 7.141578 9.013267 7.249206 33 H 5.688454 7.594476 7.199039 11.309646 8.077183 34 H 2.491259 4.247045 3.231130 7.128111 3.831406 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209844 6.601419 2.936480 37 H 4.818069 2.735059 2.724641 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185285 5.879525 4.636443 2.673570 3.405780 40 H 3.776129 4.027198 2.685655 4.597741 2.150616 41 H 4.925262 7.181244 6.338297 9.865973 6.985611 42 H 7.639988 10.041029 9.639103 13.994534 10.647895 43 H 6.488040 8.719380 8.630783 13.625207 9.850584 44 H 3.343508 5.070274 4.941667 9.816796 6.063077 45 H 2.571179 3.923024 3.505254 8.052797 4.428908 46 H 2.756835 4.791365 4.174467 8.554558 5.069104 47 H 2.695183 4.494766 4.396063 9.427286 5.581517 48 H 3.437663 5.711758 5.399377 10.229861 6.521322 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038559 9.087110 9.049361 7.956387 6.741323 27 C 8.739958 9.658235 9.424151 8.217672 7.125117 28 C 10.121856 11.044154 10.792488 9.567712 8.495580 29 C 10.855165 11.876528 11.753638 10.587210 9.434966 30 C 10.305364 11.424066 11.462442 10.392168 9.154348 31 C 8.942307 10.082121 10.176082 9.154710 7.887635 32 H 8.048635 8.503680 8.213240 7.426064 6.909665 33 H 9.089054 10.063280 10.127666 9.232916 8.166648 34 H 5.156353 6.042677 5.873909 4.757724 3.575185 35 H 6.798051 8.069638 8.394675 7.545847 6.169766 36 H 2.924912 4.245385 5.261086 5.279711 4.283411 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328022 9.131644 8.763872 7.502304 6.510985 42 H 11.934493 12.946274 12.797300 11.611519 10.479477 43 H 11.013003 12.183753 12.307870 11.286767 10.016944 44 H 7.009476 8.170203 8.489741 7.732911 6.498133 45 H 5.364086 6.455509 6.741273 6.028865 4.846325 46 H 6.425914 7.411610 7.280970 6.125827 4.894393 47 H 6.780934 7.934578 8.076269 7.110983 5.798714 48 H 7.825982 8.926871 8.916409 7.805821 6.523942 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535169 5.465462 6.248046 7.018923 7.073691 33 H 3.043387 3.535406 3.903444 3.882103 3.429776 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287452 8.326987 9.605659 10.008382 9.166605 37 H 8.326569 9.166727 10.530624 11.147802 10.474293 38 H 10.060959 10.677085 12.063212 12.864163 12.365084 39 H 8.193252 8.272363 9.574353 10.688313 10.633521 40 H 5.931980 6.199986 7.550954 8.542326 8.354801 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989529 4.916484 4.968056 4.034070 45 H 3.457216 4.471217 5.688320 6.113556 5.417250 46 H 3.347701 3.694701 4.801058 5.517379 5.290646 47 H 4.007777 4.731273 5.657180 5.990692 5.435995 48 H 2.667942 3.178251 3.939112 4.281679 3.911748 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961650 4.921642 0.000000 35 H 2.796338 7.125307 4.721920 3.516439 0.000000 36 H 7.805352 8.858860 8.519260 5.287656 5.201736 37 H 9.092734 8.513611 9.254420 5.685321 6.805151 38 H 11.009565 9.271977 10.903672 7.066662 8.938745 39 H 9.468654 7.461587 9.518505 5.038111 8.088726 40 H 7.144330 6.516119 7.579517 2.784495 5.628412 41 H 3.371822 5.125763 4.123350 3.185478 4.516190 42 H 3.388289 7.777663 4.644109 6.937030 6.028227 43 H 2.134511 7.867202 3.944008 6.556891 4.533774 44 H 2.798982 5.164916 2.695700 3.630439 2.580866 45 H 4.098876 4.603508 3.799226 2.525206 3.094369 46 H 4.288888 7.318324 6.175743 2.625899 3.062902 47 H 4.442380 8.544991 6.759644 3.896208 2.514977 48 H 3.112241 7.776659 5.646723 3.726868 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304987 0.000000 38 H 4.709298 2.464329 0.000000 39 H 6.294110 4.960019 4.302056 0.000000 40 H 4.753332 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867489 10.173485 7.452255 5.538317 42 H 11.070589 12.230890 13.938237 11.673651 9.567523 43 H 9.655078 11.096190 13.091527 11.582405 9.261740 44 H 5.956434 7.008776 8.972765 8.261387 6.070470 45 H 4.828890 5.473679 7.276937 6.600764 4.537910 46 H 5.804508 6.861502 8.438876 6.353995 4.009681 47 H 5.388464 6.969260 8.867958 7.527765 5.133136 48 H 6.710669 8.105675 9.918613 8.071429 5.681087 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965335 4.505837 0.000000 45 H 4.552385 7.168955 6.066296 1.778141 0.000000 46 H 3.523188 6.480476 6.127438 4.755514 4.377117 47 H 4.896286 6.911275 6.020662 4.916140 4.848289 48 H 3.518218 5.184318 4.622885 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359450 0.0722540 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8997391490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000018 -0.000006 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3146 2683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000034 -0.000002905 -0.000001326 2 9 -0.000000923 -0.000001359 -0.000000342 3 9 0.000001154 0.000003001 0.000000894 4 8 0.000000435 0.000000917 0.000000133 5 7 -0.000001843 0.000000959 0.000000810 6 7 -0.000002117 0.000001306 0.000001074 7 7 -0.000003088 0.000002411 0.000001697 8 7 0.000000544 -0.000000997 -0.000000282 9 7 0.000001329 0.000001175 0.000000211 10 6 -0.000002693 0.000002148 0.000001962 11 6 -0.000002766 0.000001117 0.000001318 12 6 -0.000001514 -0.000000311 0.000000344 13 6 -0.000000092 0.000000108 -0.000000023 14 6 0.000000557 -0.000001164 -0.000000685 15 6 0.000001936 -0.000000859 -0.000000940 16 6 0.000000489 -0.000001598 -0.000000794 17 6 0.000000321 -0.000002822 -0.000001255 18 6 0.000000575 -0.000001556 -0.000000792 19 6 0.000000955 0.000000862 -0.000000185 20 6 0.000000580 -0.000000945 -0.000000673 21 6 0.000000246 -0.000001426 -0.000000801 22 6 0.000000512 -0.000000985 -0.000000510 23 6 0.000000989 0.000000144 -0.000000184 24 6 0.000001343 0.000000664 0.000000017 25 6 0.000001075 0.000000104 -0.000000218 26 6 0.000000046 0.000000380 0.000000168 27 6 0.000000529 0.000001559 0.000000482 28 6 0.000000500 0.000001909 0.000000804 29 6 0.000000162 0.000001244 0.000000431 30 6 -0.000000438 0.000000147 0.000000186 31 6 -0.000000564 -0.000000218 0.000000172 32 1 -0.000002824 0.000003027 0.000002098 33 1 -0.000002571 0.000000837 0.000001182 34 1 0.000000490 0.000000541 0.000000144 35 1 0.000000100 -0.000001777 -0.000000796 36 1 -0.000000023 -0.000003399 -0.000001424 37 1 -0.000000306 -0.000002311 -0.000000880 38 1 0.000000021 -0.000001312 -0.000000585 39 1 0.000001810 0.000001539 0.000000112 40 1 0.000001544 0.000000519 -0.000000212 41 1 0.000000892 0.000002110 0.000000603 42 1 0.000000154 0.000001598 0.000000612 43 1 -0.000000807 -0.000000429 0.000000035 44 1 -0.000001878 -0.000000939 0.000000156 45 1 -0.000001492 -0.000000562 0.000000200 46 1 0.000002327 -0.000000196 -0.000000731 47 1 0.000002335 -0.000001654 -0.000001392 48 1 0.000002024 -0.000000603 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001285 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 0.000000096 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.05D-11 DEPred=-1.30D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.29309433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23502 0.76498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04850 R39 2.64379 -0.00000 -0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 -0.00000 0.00000 2.14315 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90262 -0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 0.00000 -0.00000 0.00000 -0.00000 1.93154 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 -0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 -0.00000 0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 -0.00000 0.00000 0.00000 2.13679 A41 2.15833 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 -0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 -0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 0.00000 2.07965 A54 2.08642 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0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 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 0.000023 0.000004 NO Predicted change in Energy=-5.136826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963138 7.946467 6.664007 2 9 0 -2.012777 10.802649 2.890077 3 9 0 2.348970 9.531841 -0.058565 4 8 0 1.107075 8.410628 4.440551 5 7 0 1.134673 11.169465 5.058022 6 7 0 2.181921 10.899840 5.862983 7 7 0 2.704205 12.552605 4.414233 8 7 0 -0.482831 7.355927 6.490468 9 7 0 3.712416 4.226398 12.040539 10 6 0 3.095894 11.753402 5.441922 11 6 0 1.464759 12.150872 4.199221 12 6 0 -0.086653 10.392497 5.137520 13 6 0 -0.045098 9.172600 4.181972 14 6 0 -1.330104 8.307383 4.365558 15 6 0 -1.303053 7.078787 3.446436 16 6 0 -1.462958 7.860286 5.798195 17 6 0 -2.194795 7.255405 8.035219 18 6 0 -0.875939 7.013128 7.769416 19 6 0 2.938027 4.699548 11.321384 20 6 0 0.107559 6.424897 8.696865 21 6 0 -0.142918 6.372972 10.074330 22 6 0 0.779643 5.805082 10.938672 23 6 0 1.975817 5.286810 10.428246 24 6 0 2.242453 5.340893 9.055921 25 6 0 1.310282 5.907867 8.199588 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174481 9.354230 1.964872 28 6 0 1.264594 9.844099 0.671032 29 6 0 0.284931 10.642510 0.103251 30 6 0 -0.831515 10.958390 0.871064 31 6 0 -0.921438 10.467677 2.162821 32 1 0 4.075768 11.805685 5.894763 33 1 0 0.778499 12.534901 3.456761 34 1 0 0.975846 7.977025 5.303242 35 1 0 -2.195570 8.927432 4.118255 36 1 0 -2.751352 7.050633 8.937674 37 1 0 -1.056993 6.793798 10.479172 38 1 0 0.584512 5.768003 12.004336 39 1 0 3.171522 4.938062 8.668731 40 1 0 1.505955 5.947307 7.134321 41 1 0 1.965207 8.737784 2.372426 42 1 0 0.398066 11.004596 -0.911448 43 1 0 -1.631131 11.579074 0.484349 44 1 0 -0.934585 11.038099 4.903032 45 1 0 -0.171748 10.052246 6.171084 46 1 0 -0.414856 6.478785 3.655053 47 1 0 -2.190681 6.464225 3.610624 48 1 0 -1.282605 7.385437 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827372 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661099 4.226016 4.800152 0.000000 5 N 5.455177 3.839399 5.507794 2.827228 0.000000 6 N 5.986291 5.142286 6.079808 3.061827 1.348105 7 N 7.641778 5.256930 5.408986 4.439312 2.188829 8 N 2.555538 5.213775 7.459459 2.800421 4.383070 9 N 9.343930 12.639457 13.281379 9.058443 10.178726 10 C 7.259346 5.789158 5.979012 4.016501 2.082005 11 C 6.584714 3.952823 5.076405 3.765050 1.345234 12 C 4.072762 2.988173 5.802782 2.416311 1.449703 13 C 4.022295 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440517 3.840071 15 C 3.723105 3.831500 5.624925 2.927590 5.027262 16 C 1.734242 4.173363 7.185161 2.958234 4.271559 17 C 1.717015 6.252085 9.557055 5.015827 5.938765 18 C 2.539577 6.281785 8.832963 4.119065 5.354377 19 C 8.188857 11.525851 12.377450 8.029344 9.183768 20 C 3.984578 7.574915 9.556913 4.801913 6.066883 21 C 4.696789 8.644762 10.902455 6.119967 7.057048 22 C 6.071795 9.876901 11.717113 7.008684 7.967728 23 C 6.755482 10.156641 11.319573 6.809218 8.009523 24 C 6.293524 9.271214 10.032410 5.658092 7.154204 25 C 4.977552 7.949373 9.077949 4.520561 6.130636 26 C 5.240623 2.369373 3.620390 2.355542 2.962335 27 C 6.417442 3.621123 2.346331 2.650266 3.586676 28 C 7.575650 4.072362 1.343759 4.035953 4.584665 29 C 7.801418 3.615453 2.349474 4.946655 5.054652 30 C 6.868310 2.344365 3.607594 4.794837 4.630450 31 C 5.548488 1.353561 4.062746 3.678909 3.619709 32 H 8.064211 6.863279 6.602599 4.738596 3.123292 33 H 6.733499 3.333624 4.882854 4.252698 2.134318 34 H 4.167519 4.768583 5.749078 0.974407 3.205781 35 H 2.834132 2.249062 6.201934 3.358337 4.123154 36 H 2.452944 7.155177 10.634942 6.079570 6.864231 37 H 4.417863 8.635901 11.407952 6.615306 7.303337 38 H 6.771310 10.731417 12.759051 8.029159 8.816448 39 H 7.120637 9.729500 9.896721 5.847919 7.484407 40 H 4.918397 7.346389 8.080666 3.671982 5.632034 41 H 6.582738 4.511761 2.586023 2.262866 3.716893 42 H 8.833876 4.506055 2.588907 5.989595 6.017005 43 H 7.290971 2.556563 4.508561 5.760934 5.360592 44 H 4.095638 2.295631 6.137425 3.359446 2.079209 45 H 3.531166 3.836339 6.740428 2.706482 2.047883 46 H 4.207331 4.672723 5.545344 2.581723 5.135352 47 H 3.480930 4.401450 6.594061 3.918221 5.940726 48 H 4.619036 3.528792 4.881742 3.306435 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478166 6.439986 0.000000 9 N 9.221683 11.335905 7.628718 0.000000 10 C 1.319548 1.359518 5.765805 10.028840 0.000000 11 C 2.201706 1.320549 5.659896 11.372577 2.088753 12 C 2.435184 3.602513 3.347863 10.005267 3.474669 13 C 3.281581 4.363146 2.970029 10.017031 4.256036 14 C 4.614914 5.856614 2.477576 10.049217 5.711660 15 C 5.708344 6.852550 3.164759 10.351311 6.721958 16 C 4.746392 6.426388 1.301641 8.885747 6.005532 17 C 6.095585 8.072922 2.308068 7.753232 7.412729 18 C 5.300144 7.400033 1.381214 6.860128 6.607789 19 C 8.295146 10.461066 6.488171 1.157900 9.184217 20 C 5.688496 7.914058 2.466488 5.385958 6.922266 21 C 6.605517 8.850462 3.731730 4.830875 7.803725 22 C 7.327043 9.581299 4.877035 3.508207 8.423881 23 C 7.238108 9.459951 5.082548 2.596100 8.242258 24 C 6.410961 8.588788 4.250775 3.508679 7.410103 25 C 5.580257 7.773318 2.869360 4.832234 6.705476 26 C 3.969620 4.256903 4.434581 11.373158 4.567136 27 C 4.312669 4.309180 5.217367 11.586839 4.640876 28 C 5.377028 4.839426 6.565846 12.915730 5.455317 29 C 6.069540 5.299615 7.224101 13.979020 6.134901 30 C 5.831251 5.253274 6.684087 13.810293 6.078596 31 C 4.848588 4.749850 5.348261 12.569625 5.342710 32 H 2.099577 2.151986 6.398128 9.764639 1.080719 33 H 3.230004 2.150677 6.133198 12.301233 3.149908 34 H 3.211039 4.971267 1.980659 8.182126 4.332996 35 H 5.108513 6.102236 3.321219 10.943792 6.143109 36 H 6.971894 8.971974 3.350852 7.706126 8.278079 37 H 6.975625 9.170275 4.068834 5.637080 8.198660 38 H 8.161108 10.398730 5.836392 3.487354 9.230239 39 H 6.662907 8.735010 4.893383 3.488283 7.541013 40 H 5.157598 7.243248 2.520720 5.648094 6.253228 41 H 4.111623 4.389528 4.986050 10.811001 4.449069 42 H 7.006142 6.006454 8.299224 14.989424 6.942931 43 H 6.628004 5.931854 7.431489 14.702410 6.852203 44 H 3.263930 3.971580 4.035150 10.905866 4.128780 45 H 2.520536 4.196359 2.732932 9.136615 3.755409 46 H 5.582466 6.869948 2.968767 9.613740 6.583300 47 H 6.623250 7.853284 3.464878 10.531756 7.699150 48 H 6.029779 6.830696 4.169727 11.309429 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826964 3.914085 2.550983 1.534589 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216149 4.762590 4.810857 3.914174 4.677961 18 C 6.679937 4.355454 4.268884 3.669824 4.344524 19 C 10.412394 8.933002 8.937474 8.922831 9.255395 20 C 7.406591 5.333714 5.287480 4.936684 5.475801 21 C 8.395574 6.366462 6.524368 6.143406 6.765579 22 C 9.282167 7.446355 7.594298 7.342912 7.879945 23 C 9.283172 7.636334 7.628854 7.537185 7.918828 24 C 8.400486 6.804213 6.608348 6.600207 6.859826 25 C 7.416327 5.607102 5.351335 5.237280 5.549147 26 C 3.205054 2.506499 1.523989 2.531163 3.006681 27 C 3.591348 3.568494 2.536906 3.623828 3.675711 28 C 4.220116 4.698523 3.806954 4.769012 4.684296 29 C 4.521517 5.054151 4.348048 5.121369 5.137967 30 C 4.215627 4.367803 3.843125 4.414512 4.680407 31 C 3.560057 3.090526 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181537 6.618160 7.567667 33 H 1.081516 2.857155 3.536851 4.810824 5.839705 34 H 4.344985 2.644025 1.931055 2.511133 3.073750 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138855 5.719252 5.868839 4.950113 5.679090 37 H 8.631063 6.513481 6.807155 6.304110 7.042807 38 H 10.121051 8.305996 8.554360 8.274366 8.861078 39 H 8.655298 7.268838 6.957655 7.080554 7.202561 40 H 6.862997 5.126727 4.639466 4.612942 4.771925 41 H 3.903434 3.820203 2.739498 3.875164 3.819332 42 H 5.345158 6.099150 5.430978 6.173194 6.107122 43 H 4.869472 5.044342 4.688180 5.085112 5.397609 44 H 2.736871 1.091228 2.188882 2.811072 4.234807 45 H 3.312194 1.091452 2.178620 2.765186 4.188676 46 H 6.000136 4.197923 2.769657 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169735 1.092029 48 H 5.787989 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939267 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236408 5.759129 10.320600 6.778020 27 C 4.886954 7.253013 6.586175 10.598135 7.418830 28 C 6.137007 8.538147 7.936203 11.945575 8.800208 29 C 6.574822 8.974276 8.560965 12.969357 9.574441 30 C 5.854365 8.178982 7.946970 12.751146 9.092721 31 C 4.506404 6.813603 6.585582 11.491129 7.752202 32 H 6.800955 8.037821 7.141591 9.013315 7.249231 33 H 5.688451 7.594461 7.199037 11.309669 8.077191 34 H 2.491260 4.247046 3.231133 7.128116 3.831410 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818065 2.735065 2.724640 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185287 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181246 6.338300 9.865980 6.985616 42 H 7.639987 10.041026 9.639103 13.994542 10.647897 43 H 6.488038 8.719373 8.630781 13.625212 9.850584 44 H 3.343500 5.070257 4.941659 9.816802 6.063075 45 H 2.571178 3.923013 3.505251 8.052804 4.428910 46 H 2.756832 4.791364 4.174458 8.554539 5.069091 47 H 2.695187 4.494777 4.396065 9.427276 5.581514 48 H 3.437663 5.711763 5.399374 10.229846 6.521314 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038551 9.087104 9.049366 7.956402 6.741339 27 C 8.739951 9.658231 9.424157 8.217689 7.125135 28 C 10.121849 11.044150 10.792495 9.567729 8.495597 29 C 10.855157 11.876523 11.753644 10.587226 9.434981 30 C 10.305355 11.424059 11.462446 10.392182 9.154362 31 C 8.942298 10.082114 10.176086 9.154724 7.887649 32 H 8.048631 8.503687 8.213282 7.426137 6.909732 33 H 9.089038 10.063272 10.127685 9.232958 8.166688 34 H 5.156346 6.042673 5.873914 4.757740 3.575204 35 H 6.798049 8.069637 8.394676 7.545850 6.169769 36 H 2.924917 4.245387 5.261084 5.279705 4.283405 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328017 9.131641 8.763879 7.502323 6.511004 42 H 11.934485 12.946269 12.797306 11.611535 10.479493 43 H 11.012993 12.183747 12.307874 11.286781 10.016957 44 H 7.009457 8.170190 8.489745 7.732932 6.498154 45 H 5.364067 6.455496 6.741279 6.028889 4.846351 46 H 6.425906 7.411599 7.280952 6.125804 4.894369 47 H 6.780940 7.934580 8.076260 7.110964 5.798695 48 H 7.825978 8.926864 8.916396 7.805803 6.523926 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465450 6.248031 7.018906 7.073676 33 H 3.043395 3.535421 3.903459 3.882111 3.429776 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742731 4.021997 4.969544 5.021418 4.065672 36 H 7.287448 8.326986 9.605657 10.008378 9.166599 37 H 8.326551 9.166711 10.530608 11.147784 10.474274 38 H 10.060948 10.677075 12.063202 12.864152 12.365072 39 H 8.193276 8.272390 9.574380 10.688339 10.633544 40 H 5.932008 6.200016 7.550983 8.542352 8.354826 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968059 4.034072 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347709 3.694710 4.801069 5.517391 5.290658 47 H 4.007776 4.731273 5.657179 5.990692 5.435995 48 H 2.667941 3.178246 3.939109 4.281681 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378850 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961658 4.921653 0.000000 35 H 2.796336 7.125308 4.721917 3.516439 0.000000 36 H 7.805345 8.858860 8.519241 5.287656 5.201737 37 H 9.092715 8.513580 9.254380 5.685307 6.805146 38 H 11.009553 9.271966 10.903650 7.066653 8.938742 39 H 9.468676 7.461689 9.518569 5.038135 8.088731 40 H 7.144354 6.516213 7.579580 2.784533 5.628417 41 H 3.371822 5.125754 4.123368 3.185478 4.516188 42 H 3.388289 7.777644 4.644116 6.937030 6.028223 43 H 2.134511 7.867187 3.944003 6.556891 4.533771 44 H 2.798984 5.164917 2.695696 3.630440 2.580867 45 H 4.098877 4.603510 3.799224 2.525205 3.094376 46 H 4.288897 7.318324 6.175756 2.625891 3.062902 47 H 4.442380 8.544991 6.759646 3.896205 2.514975 48 H 3.112247 7.776648 5.646729 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305002 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294102 4.960020 4.302056 0.000000 40 H 4.753323 4.298055 4.959663 2.479335 0.000000 41 H 8.258020 8.867475 10.173476 7.452284 5.538350 42 H 11.070586 12.230872 13.938226 11.673676 9.567549 43 H 9.655071 11.096170 13.091514 11.582427 9.261762 44 H 5.956414 7.008739 8.972742 8.261420 6.070507 45 H 4.828877 5.473642 7.276915 6.600801 4.537955 46 H 5.804508 6.861499 8.438867 6.353967 4.009650 47 H 5.388477 6.969276 8.867966 7.527737 5.133104 48 H 6.710676 8.105675 9.918609 8.071407 5.681065 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965338 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523196 6.480489 6.127449 4.755514 4.377115 47 H 4.896285 6.911274 6.020662 4.916138 4.848291 48 H 3.518209 5.184320 4.622894 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995249603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000005 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1357 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000031 -0.000003007 -0.000001256 2 9 -0.000001035 -0.000001320 -0.000000284 3 9 0.000001093 0.000003001 0.000000952 4 8 0.000000442 0.000000912 0.000000179 5 7 -0.000002033 0.000000663 0.000000997 6 7 -0.000002189 0.000001465 0.000001126 7 7 -0.000002848 0.000002218 0.000001833 8 7 0.000000530 -0.000000861 -0.000000645 9 7 0.000001264 0.000001230 0.000000133 10 6 -0.000002707 0.000002354 0.000001740 11 6 -0.000002591 0.000001211 0.000001293 12 6 -0.000001458 -0.000000192 0.000000347 13 6 -0.000000082 -0.000000036 -0.000000026 14 6 0.000000494 -0.000001143 -0.000000640 15 6 0.000001921 -0.000000864 -0.000000919 16 6 0.000000593 -0.000001662 -0.000000768 17 6 0.000000124 -0.000002748 -0.000001202 18 6 0.000000417 -0.000001532 -0.000000786 19 6 0.000001073 0.000000773 -0.000000057 20 6 0.000000665 -0.000000989 -0.000000609 21 6 0.000000181 -0.000001539 -0.000000601 22 6 0.000000397 -0.000000988 -0.000000529 23 6 0.000000994 0.000000152 -0.000000209 24 6 0.000001405 0.000000704 0.000000028 25 6 0.000001214 0.000000172 -0.000000311 26 6 -0.000000008 0.000000422 0.000000243 27 6 0.000000513 0.000001547 0.000000519 28 6 0.000000589 0.000001941 0.000000617 29 6 0.000000096 0.000001240 0.000000510 30 6 -0.000000433 0.000000141 0.000000193 31 6 -0.000000405 -0.000000230 -0.000000003 32 1 -0.000002888 0.000003007 0.000002093 33 1 -0.000002673 0.000000853 0.000001082 34 1 0.000000523 0.000000560 0.000000108 35 1 0.000000134 -0.000001775 -0.000000770 36 1 -0.000000003 -0.000003388 -0.000001444 37 1 -0.000000324 -0.000002378 -0.000000912 38 1 -0.000000002 -0.000001372 -0.000000596 39 1 0.000001842 0.000001599 0.000000117 40 1 0.000001559 0.000000577 -0.000000213 41 1 0.000000919 0.000002084 0.000000622 42 1 0.000000159 0.000001589 0.000000624 43 1 -0.000000788 -0.000000439 0.000000045 44 1 -0.000001880 -0.000000919 0.000000169 45 1 -0.000001501 -0.000000588 0.000000175 46 1 0.000002324 -0.000000189 -0.000000754 47 1 0.000002348 -0.000001658 -0.000001378 48 1 0.000002007 -0.000000600 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000027 Search for a local minimum. Step number 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= -1.64D-11 DEPred=-5.14D-11 R= 3.19D-01 Trust test= 3.19D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.06113255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.738700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963142 7.946463 6.664008 2 9 0 -2.012777 10.802653 2.890074 3 9 0 2.348968 9.531832 -0.058565 4 8 0 1.107071 8.410627 4.440551 5 7 0 1.134678 11.169462 5.058023 6 7 0 2.181921 10.899836 5.862989 7 7 0 2.704219 12.552591 4.414233 8 7 0 -0.482834 7.355931 6.490469 9 7 0 3.712423 4.226408 12.040537 10 6 0 3.095899 11.753392 5.441928 11 6 0 1.464771 12.150862 4.199218 12 6 0 -0.086652 10.392499 5.137519 13 6 0 -0.045101 9.172601 4.181972 14 6 0 -1.330108 8.307387 4.365560 15 6 0 -1.303064 7.078793 3.446437 16 6 0 -1.462962 7.860289 5.798197 17 6 0 -2.194797 7.255400 8.035219 18 6 0 -0.875940 7.013128 7.769416 19 6 0 2.938033 4.699557 11.321382 20 6 0 0.107559 6.424898 8.696865 21 6 0 -0.142927 6.372952 10.074328 22 6 0 0.779635 5.805064 10.938668 23 6 0 1.975821 5.286816 10.428245 24 6 0 2.242466 5.340920 9.055923 25 6 0 1.310294 5.907892 8.199590 26 6 0 0.060300 9.664762 2.743497 27 6 0 1.174478 9.354226 1.964872 28 6 0 1.264593 9.844093 0.671032 29 6 0 0.284931 10.642506 0.103249 30 6 0 -0.831515 10.958389 0.871062 31 6 0 -0.921438 10.467678 2.162819 32 1 0 4.075772 11.805673 5.894773 33 1 0 0.778517 12.534891 3.456753 34 1 0 0.975842 7.977026 5.303243 35 1 0 -2.195574 8.927439 4.118261 36 1 0 -2.751356 7.050626 8.937673 37 1 0 -1.057012 6.793758 10.479169 38 1 0 0.584497 5.767968 12.004331 39 1 0 3.171544 4.938108 8.668734 40 1 0 1.505974 5.947349 7.134325 41 1 0 1.965203 8.737779 2.372427 42 1 0 0.398067 11.004590 -0.911450 43 1 0 -1.631129 11.579074 0.484346 44 1 0 -0.934582 11.038105 4.903030 45 1 0 -0.171750 10.052249 6.171083 46 1 0 -0.414866 6.478789 3.655049 47 1 0 -2.190692 6.464232 3.610628 48 1 0 -1.282620 7.385444 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827380 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661100 4.226017 4.800151 0.000000 5 N 5.455185 3.839404 5.507794 2.827226 0.000000 6 N 5.986294 5.142291 6.079814 3.061829 1.348105 7 N 7.641786 5.256938 5.408984 4.439307 2.188829 8 N 2.555538 5.213776 7.459457 2.800419 4.383066 9 N 9.343930 12.639457 13.281370 9.058440 10.178716 10 C 7.259350 5.789165 5.979018 4.016500 2.082005 11 C 6.584724 3.952830 5.076400 3.765044 1.345234 12 C 4.072770 2.988176 5.802782 2.416311 1.449702 13 C 4.022299 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440518 3.840071 15 C 3.723101 3.831497 5.624924 2.927592 5.027263 16 C 1.734242 4.173366 7.185160 2.958233 4.271559 17 C 1.717014 6.252091 9.557054 5.015827 5.938770 18 C 2.539577 6.281789 8.832961 4.119064 5.354377 19 C 8.188858 11.525851 12.377442 8.029340 9.183759 20 C 3.984579 7.574917 9.556908 4.801911 6.066880 21 C 4.696789 8.644772 10.902458 6.119973 7.057061 22 C 6.071794 9.876909 11.717113 7.008688 7.967736 23 C 6.755483 10.156642 11.319566 6.809215 8.009515 24 C 6.293526 9.271208 10.032396 5.658081 7.154180 25 C 4.977553 7.949367 9.077936 4.520549 6.130612 26 C 5.240626 2.369373 3.620390 2.355542 2.962337 27 C 6.417443 3.621123 2.346331 2.650265 3.586676 28 C 7.575652 4.072363 1.343759 4.035952 4.584667 29 C 7.801422 3.615453 2.349474 4.946654 5.054654 30 C 6.868316 2.344365 3.607595 4.794837 4.630454 31 C 5.548494 1.353561 4.062746 3.678909 3.619712 32 H 8.064213 6.863286 6.602609 4.738596 3.123292 33 H 6.733511 3.333631 4.882841 4.252689 2.134318 34 H 4.167519 4.768584 5.749076 0.974407 3.205777 35 H 2.834132 2.249063 6.201937 3.358337 4.123154 36 H 2.452943 7.155184 10.634942 6.079570 6.864238 37 H 4.417862 8.635918 11.407961 6.615318 7.303363 38 H 6.771309 10.731429 12.759055 8.029166 8.816464 39 H 7.120638 9.729489 9.896700 5.847902 7.484372 40 H 4.918399 7.346377 8.080645 3.671959 5.631994 41 H 6.582738 4.511761 2.586023 2.262864 3.716891 42 H 8.833880 4.506055 2.588907 5.989594 6.017007 43 H 7.290978 2.556563 4.508561 5.760934 5.360596 44 H 4.095651 2.295633 6.137424 3.359446 2.079210 45 H 3.531172 3.836340 6.740428 2.706483 2.047883 46 H 4.207328 4.672719 5.545338 2.581725 5.135351 47 H 3.480922 4.401448 6.594062 3.918222 5.940726 48 H 4.619031 3.528785 4.881745 3.306440 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478159 6.439980 0.000000 9 N 9.221668 11.335886 7.628718 0.000000 10 C 1.319548 1.359518 5.765798 10.028819 0.000000 11 C 2.201706 1.320549 5.659891 11.372563 2.088753 12 C 2.435184 3.602513 3.347862 10.005263 3.474669 13 C 3.281583 4.363145 2.970027 10.017028 4.256037 14 C 4.614914 5.856614 2.477576 10.049218 5.711660 15 C 5.708347 6.852548 3.164762 10.351317 6.721959 16 C 4.746390 6.426387 1.301641 8.885747 6.005530 17 C 6.095585 8.072926 2.308068 7.753233 7.412729 18 C 5.300140 7.400030 1.381214 6.860128 6.607784 19 C 8.295132 10.461048 6.488171 1.157900 9.184198 20 C 5.688488 7.914051 2.466488 5.385958 6.922256 21 C 6.605526 8.850472 3.731732 4.830875 7.803734 22 C 7.327048 9.581305 4.877037 3.508206 8.423885 23 C 7.238096 9.459936 5.082548 2.596100 8.242241 24 C 6.410931 8.588754 4.250774 3.508679 7.410067 25 C 5.580228 7.773286 2.869358 4.832234 6.705442 26 C 3.969624 4.256903 4.434580 11.373154 4.567140 27 C 4.312675 4.309178 5.217365 11.586833 4.640880 28 C 5.377035 4.839426 6.565844 12.915723 5.455323 29 C 6.069547 5.299619 7.224100 13.979014 6.134908 30 C 5.831257 5.253280 6.684087 13.810290 6.078604 31 C 4.848594 4.749855 5.348261 12.569623 5.342716 32 H 2.099577 2.151986 6.398120 9.764614 1.080719 33 H 3.230004 2.150677 6.133194 12.301221 3.149908 34 H 3.211037 4.971260 1.980657 8.182123 4.332991 35 H 5.108512 6.102237 3.321218 10.943792 6.143109 36 H 6.971895 8.971980 3.350852 7.706127 8.278081 37 H 6.975649 9.170303 4.068838 5.637080 8.198684 38 H 8.161122 10.398746 5.836394 3.487354 9.230253 39 H 6.662864 8.734959 4.893381 3.488284 7.540961 40 H 5.157551 7.243198 2.520716 5.648094 6.253175 41 H 4.111628 4.389523 4.986047 10.810994 4.449071 42 H 7.006150 6.006458 8.299223 14.989418 6.942940 43 H 6.628010 5.931862 7.431490 14.702408 6.852211 44 H 3.263929 3.971582 4.035151 10.905864 4.128780 45 H 2.520534 4.196359 2.732931 9.136613 3.755407 46 H 5.582469 6.869944 2.968772 9.613748 6.583300 47 H 6.623251 7.853283 3.464880 10.531761 7.699150 48 H 6.029784 6.830697 4.169730 11.309435 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956825 2.518864 1.506650 2.483361 17 C 7.216156 4.762597 4.810859 3.914174 4.677959 18 C 6.679937 4.355457 4.268885 3.669824 4.344525 19 C 10.412381 8.932999 8.937471 8.922832 9.255400 20 C 7.406586 5.333715 5.287479 4.936684 5.475804 21 C 8.395586 6.366475 6.524375 6.143408 6.765580 22 C 9.282175 7.446364 7.594303 7.342914 7.879946 23 C 9.283162 7.636332 7.628852 7.537185 7.918832 24 C 8.400459 6.804199 6.608339 6.600206 6.859834 25 C 7.416301 5.607088 5.351325 5.237279 5.549154 26 C 3.205052 2.506499 1.523989 2.531164 3.006680 27 C 3.591343 3.568494 2.536906 3.623828 3.675710 28 C 4.220112 4.698523 3.806954 4.769012 4.684295 29 C 4.521517 5.054152 4.348048 5.121370 5.137965 30 C 4.215630 4.367804 3.843125 4.414513 4.680404 31 C 3.560060 3.090528 2.553854 3.112223 3.643879 32 H 3.132314 4.460523 5.181539 6.618160 7.567670 33 H 1.081516 2.857155 3.536846 4.810823 5.839700 34 H 4.344978 2.644025 1.931055 2.511134 3.073754 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138864 5.719260 5.868841 4.950112 5.679086 37 H 8.631091 6.513505 6.807169 6.304115 7.042805 38 H 10.121068 8.306012 8.554369 8.274369 8.861078 39 H 8.655257 7.268816 6.957641 7.080552 7.202571 40 H 6.862954 5.126700 4.639448 4.612939 4.771937 41 H 3.903426 3.820202 2.739497 3.875164 3.819333 42 H 5.345158 6.099150 5.430978 6.173194 6.107120 43 H 4.869478 5.044343 4.688181 5.085113 5.397606 44 H 2.736873 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000131 4.197924 2.769656 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787987 4.239838 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765082 2.455089 2.421107 25 C 4.155657 3.758784 2.487210 3.722256 1.400410 26 C 3.861041 6.236410 5.759130 10.320597 6.778019 27 C 4.886954 7.253013 6.586174 10.598129 7.418827 28 C 6.137007 8.538147 7.936202 11.945569 8.800205 29 C 6.574823 8.974279 8.560965 12.969352 9.574440 30 C 5.854367 8.178986 7.946971 12.751143 9.092722 31 C 4.506406 6.813608 6.585584 11.491127 7.752203 32 H 6.800953 8.037819 7.141585 9.013291 7.249219 33 H 5.688453 7.594470 7.199039 11.309658 8.077188 34 H 2.491259 4.247045 3.231131 7.128113 3.831408 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818068 2.735061 2.724641 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185285 5.879524 4.636443 2.673570 3.405780 40 H 3.776130 4.027197 2.685655 4.597741 2.150616 41 H 4.925262 7.181244 6.338297 9.865973 6.985612 42 H 7.639988 10.041028 9.639103 13.994536 10.647896 43 H 6.488040 8.719379 8.630784 13.625210 9.850585 44 H 3.343505 5.070267 4.941665 9.816801 6.063078 45 H 2.571179 3.923020 3.505254 8.052803 4.428912 46 H 2.756833 4.791364 4.174461 8.554546 5.069096 47 H 2.695185 4.494771 4.396064 9.427281 5.581515 48 H 3.437663 5.711760 5.399375 10.229852 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038557 9.087109 9.049364 7.956392 6.741328 27 C 8.739956 9.658233 9.424153 8.217677 7.125123 28 C 10.121853 11.044152 10.792490 9.567717 8.495585 29 C 10.855163 11.876527 11.753640 10.587215 9.434971 30 C 10.305362 11.424065 11.462444 10.392173 9.154354 31 C 8.942306 10.082120 10.176085 9.154715 7.887641 32 H 8.048637 8.503688 8.213261 7.426096 6.909694 33 H 9.089052 10.063282 10.127677 9.232934 8.166665 34 H 5.156351 6.042676 5.873911 4.757730 3.575192 35 H 6.798051 8.069638 8.394675 7.545848 6.169767 36 H 2.924914 4.245386 5.261086 5.279710 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328019 9.131642 8.763873 7.502309 6.510991 42 H 11.934490 12.946272 12.797302 11.611524 10.479482 43 H 11.013002 12.183753 12.307873 11.286773 10.016949 44 H 7.009472 8.170201 8.489745 7.732921 6.498143 45 H 5.364082 6.455508 6.741279 6.028877 4.846337 46 H 6.425908 7.411603 7.280959 6.125815 4.894380 47 H 6.780936 7.934578 8.076264 7.110975 5.798706 48 H 7.825979 8.926867 8.916402 7.805811 6.523934 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535166 5.465457 6.248040 7.018916 7.073686 33 H 3.043388 3.535410 3.903448 3.882104 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742733 4.021999 4.969547 5.021422 4.065675 36 H 7.287451 8.326986 9.605658 10.008381 9.166604 37 H 8.326564 9.166722 10.530619 11.147797 10.474288 38 H 10.060956 10.677081 12.063209 12.864160 12.365082 39 H 8.193261 8.272371 9.574361 10.688321 10.633529 40 H 5.931990 6.199996 7.550963 8.542334 8.354810 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471217 5.688319 6.113556 5.417251 46 H 3.347705 3.694706 4.801064 5.517385 5.290652 47 H 4.007776 4.731273 5.657179 5.990692 5.435994 48 H 2.667941 3.178249 3.939110 4.281679 3.911750 31 32 33 34 35 31 C 0.000000 32 H 6.378858 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961654 4.921646 0.000000 35 H 2.796338 7.125308 4.721919 3.516440 0.000000 36 H 7.805350 8.858859 8.519252 5.287656 5.201736 37 H 9.092730 8.513603 9.254410 5.685317 6.805150 38 H 11.009563 9.271978 10.903669 7.066659 8.938745 39 H 9.468662 7.461631 9.518531 5.038120 8.088728 40 H 7.144339 6.516158 7.579541 2.784509 5.628413 41 H 3.371822 5.125759 4.123354 3.185477 4.516190 42 H 3.388289 7.777655 4.644110 6.937029 6.028227 43 H 2.134511 7.867197 3.944006 6.556891 4.533774 44 H 2.798984 5.164916 2.695699 3.630440 2.580867 45 H 4.098877 4.603508 3.799225 2.525206 3.094373 46 H 4.288892 7.318326 6.175747 2.625895 3.062902 47 H 4.442379 8.544992 6.759643 3.896207 2.514976 48 H 3.112243 7.776654 5.646723 3.726863 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304992 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753329 4.298055 4.959663 2.479334 0.000000 41 H 8.258019 8.867483 10.173481 7.452264 5.538327 42 H 11.070588 12.230885 13.938234 11.673658 9.567531 43 H 9.655077 11.096186 13.091525 11.582413 9.261748 44 H 5.956426 7.008765 8.972760 8.261401 6.070485 45 H 4.828885 5.473669 7.276933 6.600780 4.537929 46 H 5.804507 6.861499 8.438869 6.353981 4.009666 47 H 5.388471 6.969266 8.867960 7.527752 5.133123 48 H 6.710672 8.105675 9.918610 8.071417 5.681076 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483771 5.965337 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523192 6.480482 6.127443 4.755515 4.377116 47 H 4.896286 6.911274 6.020661 4.916140 4.848291 48 H 3.518214 5.184318 4.622888 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995792653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3309 1985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2289 268. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000055 -0.000002982 -0.000001345 2 9 -0.000000929 -0.000001351 -0.000000262 3 9 0.000001157 0.000003001 0.000000896 4 8 0.000000461 0.000000839 0.000000241 5 7 -0.000001938 0.000000926 0.000000836 6 7 -0.000002073 0.000001369 0.000001269 7 7 -0.000003092 0.000002350 0.000001885 8 7 0.000000554 -0.000000988 -0.000000413 9 7 0.000001227 0.000001226 0.000000118 10 6 -0.000002678 0.000002179 0.000001701 11 6 -0.000002630 0.000001179 0.000001232 12 6 -0.000001524 -0.000000428 0.000000279 13 6 -0.000000148 0.000000121 -0.000000027 14 6 0.000000611 -0.000001149 -0.000000646 15 6 0.000001943 -0.000000836 -0.000000893 16 6 0.000000421 -0.000001560 -0.000000833 17 6 0.000000254 -0.000002740 -0.000001211 18 6 0.000000506 -0.000001602 -0.000000732 19 6 0.000001375 0.000000619 0.000000192 20 6 0.000000633 -0.000000969 -0.000000572 21 6 0.000000191 -0.000001444 -0.000000872 22 6 0.000000315 -0.000000882 -0.000000464 23 6 0.000000818 0.000000232 -0.000000280 24 6 0.000001373 0.000000672 -0.000000228 25 6 0.000001050 0.000000174 -0.000000253 26 6 -0.000000026 0.000000403 0.000000173 27 6 0.000000586 0.000001548 0.000000441 28 6 0.000000456 0.000001931 0.000000796 29 6 0.000000177 0.000001248 0.000000422 30 6 -0.000000405 0.000000133 0.000000178 31 6 -0.000000545 -0.000000250 0.000000130 32 1 -0.000002867 0.000003014 0.000002095 33 1 -0.000002596 0.000000847 0.000001155 34 1 0.000000484 0.000000571 0.000000094 35 1 0.000000122 -0.000001748 -0.000000803 36 1 0.000000025 -0.000003393 -0.000001431 37 1 -0.000000283 -0.000002317 -0.000000898 38 1 0.000000050 -0.000001338 -0.000000544 39 1 0.000001853 0.000001519 0.000000136 40 1 0.000001534 0.000000523 -0.000000204 41 1 0.000000891 0.000002119 0.000000603 42 1 0.000000152 0.000001593 0.000000627 43 1 -0.000000809 -0.000000433 0.000000045 44 1 -0.000001909 -0.000000900 0.000000121 45 1 -0.000001495 -0.000000572 0.000000220 46 1 0.000002324 -0.000000188 -0.000000758 47 1 0.000002335 -0.000001661 -0.000001379 48 1 0.000002018 -0.000000607 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003393 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 0.000000393 RMS 0.000000089 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= -6.37D-12 DEPred=-3.74D-12 R= 1.70D+00 Trust test= 1.70D+00 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.93517402D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90429 A21 1.91266 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-8.483267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963120 7.946493 6.664008 2 9 0 -2.012779 10.802631 2.890078 3 9 0 2.348986 9.531877 -0.058559 4 8 0 1.107088 8.410632 4.440550 5 7 0 1.134653 11.169477 5.058020 6 7 0 2.181915 10.899857 5.862965 7 7 0 2.704152 12.552659 4.414240 8 7 0 -0.482825 7.355907 6.490461 9 7 0 3.712392 4.226355 12.040543 10 6 0 3.095866 11.753443 5.441909 11 6 0 1.464711 12.150905 4.199232 12 6 0 -0.086661 10.392489 5.137520 13 6 0 -0.045091 9.172596 4.181969 14 6 0 -1.330088 8.307365 4.365550 15 6 0 -1.303015 7.078766 3.446435 16 6 0 -1.462947 7.860276 5.798189 17 6 0 -2.194781 7.255432 8.035223 18 6 0 -0.875931 7.013130 7.769415 19 6 0 2.938009 4.699513 11.321386 20 6 0 0.107560 6.424890 8.696865 21 6 0 -0.142878 6.373051 10.074341 22 6 0 0.779677 5.805152 10.938683 23 6 0 1.975804 5.286783 10.428248 24 6 0 2.242402 5.340780 9.055912 25 6 0 1.310238 5.907765 8.199578 26 6 0 0.060309 9.664763 2.743497 27 6 0 1.174494 9.354245 1.964874 28 6 0 1.264605 9.844121 0.671037 29 6 0 0.284935 10.642524 0.103255 30 6 0 -0.831516 10.958390 0.871067 31 6 0 -0.921437 10.467671 2.162822 32 1 0 4.075745 11.805737 5.894740 33 1 0 0.778437 12.534935 3.456786 34 1 0 0.975859 7.977023 5.303238 35 1 0 -2.195560 8.927403 4.118237 36 1 0 -2.751335 7.050676 8.937684 37 1 0 -1.056915 6.793955 10.479187 38 1 0 0.584578 5.768141 12.004356 39 1 0 3.171435 4.937875 8.668714 40 1 0 1.505879 5.947140 7.134303 41 1 0 1.965226 8.737806 2.372427 42 1 0 0.398069 11.004615 -0.911442 43 1 0 -1.631137 11.579068 0.484352 44 1 0 -0.934603 11.038081 4.903033 45 1 0 -0.171749 10.052237 6.171084 46 1 0 -0.414819 6.478769 3.655069 47 1 0 -2.190643 6.464201 3.610611 48 1 0 -1.282551 7.385411 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827341 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661093 4.226015 4.800155 0.000000 5 N 5.455142 3.839386 5.507787 2.827235 0.000000 6 N 5.986268 5.142273 6.079780 3.061822 1.348105 7 N 7.641740 5.256910 5.408992 4.439335 2.188828 8 N 2.555538 5.213774 7.459468 2.800430 4.383086 9 N 9.343929 12.639462 13.281405 9.058458 10.178767 10 C 7.259319 5.789140 5.978991 4.016509 2.082005 11 C 6.584670 3.952805 5.076419 3.765072 1.345234 12 C 4.072724 2.988168 5.802781 2.416311 1.449703 13 C 4.022280 2.863180 4.882906 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440516 3.840072 15 C 3.723127 3.831511 5.624932 2.927581 5.027262 16 C 1.734241 4.173354 7.185164 2.958236 4.271557 17 C 1.717015 6.252061 9.557057 5.015825 5.938739 18 C 2.539576 6.281774 8.832970 4.119068 5.354376 19 C 8.188856 11.525855 12.377474 8.029358 9.183806 20 C 3.984578 7.574909 9.556925 4.801921 6.066896 21 C 4.696791 8.644729 10.902441 6.119947 7.057001 22 C 6.071796 9.876875 11.717105 7.008670 7.967696 23 C 6.755481 10.156642 11.319594 6.809230 8.009555 24 C 6.293520 9.271240 10.032459 5.658135 7.154296 25 C 4.977547 7.949400 9.077996 4.520609 6.130728 26 C 5.240609 2.369372 3.620390 2.355543 2.962330 27 C 6.417435 3.621123 2.346331 2.650268 3.586671 28 C 7.575642 4.072362 1.343759 4.035955 4.584657 29 C 7.801405 3.615454 2.349474 4.946656 5.054641 30 C 6.868291 2.344365 3.607594 4.794837 4.630438 31 C 5.548467 1.353561 4.062747 3.678909 3.619698 32 H 8.064190 6.863261 6.602568 4.738600 3.123291 33 H 6.733448 3.333605 4.882892 4.252726 2.134318 34 H 4.167515 4.768581 5.749080 0.974407 3.205794 35 H 2.834128 2.249059 6.201928 3.358336 4.123155 36 H 2.452946 7.155151 10.634944 6.079567 6.864199 37 H 4.417867 8.635841 11.407913 6.615262 7.303233 38 H 6.771314 10.731376 12.759027 8.029131 8.816382 39 H 7.120631 9.729547 9.896796 5.847986 7.484548 40 H 4.918387 7.346441 8.080744 3.672074 5.632190 41 H 6.582737 4.511761 2.586023 2.262869 3.716892 42 H 8.833863 4.506055 2.588907 5.989597 6.016994 43 H 7.290948 2.556564 4.508560 5.760934 5.360578 44 H 4.095587 2.295624 6.137426 3.359446 2.079208 45 H 3.531130 3.836338 6.740425 2.706481 2.047883 46 H 4.207347 4.672738 5.545369 2.581720 5.135356 47 H 3.480968 4.401453 6.594065 3.918218 5.940726 48 H 4.619058 3.528812 4.881738 3.306416 5.218845 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440012 0.000000 9 N 9.221738 11.335977 7.628718 0.000000 10 C 1.319547 1.359518 5.765832 10.028915 0.000000 11 C 2.201706 1.320549 5.659914 11.372630 2.088753 12 C 2.435185 3.602513 3.347869 10.005285 3.474669 13 C 3.281574 4.363153 2.970035 10.017043 4.256034 14 C 4.614913 5.856618 2.477575 10.049217 5.711661 15 C 5.708335 6.852558 3.164746 10.351292 6.721955 16 C 4.746395 6.426390 1.301641 8.885747 6.005537 17 C 6.095573 8.072898 2.308068 7.753230 7.412714 18 C 5.300153 7.400039 1.381214 6.860128 6.607801 19 C 8.295198 10.461131 6.488171 1.157900 9.184286 20 C 5.688521 7.914084 2.466488 5.385958 6.922297 21 C 6.605476 8.850416 3.731723 4.830876 7.803685 22 C 7.327018 9.581274 4.877030 3.508206 8.423860 23 C 7.238154 9.460006 5.082547 2.596101 8.242318 24 C 6.411077 8.588919 4.250780 3.508680 7.410241 25 C 5.580373 7.773441 2.869367 4.832235 6.705606 26 C 3.969603 4.256904 4.434586 11.373172 4.567123 27 C 4.312647 4.309188 5.217375 11.586858 4.640861 28 C 5.377002 4.839426 6.565852 12.915751 5.455295 29 C 6.069515 5.299605 7.224106 13.979038 6.134875 30 C 5.831229 5.253257 6.684090 13.810307 6.078572 31 C 4.848570 4.749837 5.348263 12.569636 5.342691 32 H 2.099577 2.151985 6.398159 9.764730 1.080719 33 H 3.230004 2.150677 6.133213 12.301279 3.149908 34 H 3.211047 4.971293 1.980668 8.182139 4.333014 35 H 5.108516 6.102235 3.321221 10.943796 6.143110 36 H 6.971876 8.971940 3.350852 7.706120 8.278058 37 H 6.975525 9.170162 4.068821 5.637082 8.198554 38 H 8.161046 10.398660 5.836384 3.487353 9.230175 39 H 6.663078 8.735207 4.893391 3.488284 7.541217 40 H 5.157783 7.243444 2.520733 5.648096 6.253432 41 H 4.111602 4.389547 4.986061 10.811024 4.449060 42 H 7.006116 6.006442 8.299230 14.989444 6.942904 43 H 6.627983 5.931831 7.431491 14.702422 6.852177 44 H 3.263932 3.971574 4.035150 10.905880 4.128778 45 H 2.520542 4.196358 2.732941 9.136629 3.755411 46 H 5.582459 6.869968 2.968745 9.613709 6.583304 47 H 6.623247 7.853290 3.464869 10.531739 7.699151 48 H 6.029760 6.830697 4.169714 11.309404 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339179 1.550143 0.000000 14 C 4.755140 2.547507 1.559982 0.000000 15 C 5.826972 3.914083 2.550983 1.534589 0.000000 16 C 5.434827 2.956815 2.518863 1.506650 2.483361 17 C 7.216118 4.762561 4.810848 3.914174 4.677973 18 C 6.679936 4.355444 4.268883 3.669823 4.344521 19 C 10.412441 8.933018 8.937485 8.922831 9.255376 20 C 7.406606 5.333714 5.287483 4.936683 5.475791 21 C 8.395524 6.366415 6.524343 6.143397 6.765581 22 C 9.282135 7.446321 7.594281 7.342905 7.879941 23 C 9.283211 7.636346 7.628863 7.537184 7.918810 24 C 8.400591 6.804270 6.608385 6.600213 6.859796 25 C 7.416429 5.607163 5.351375 5.237287 5.549117 26 C 3.205060 2.506497 1.523988 2.531163 3.006686 27 C 3.591363 3.568493 2.536906 3.623828 3.675715 28 C 4.220125 4.698521 3.806953 4.769012 4.684303 29 C 4.521516 5.054149 4.348047 5.121369 5.137978 30 C 4.215617 4.367799 3.843123 4.414512 4.680419 31 C 3.560048 3.090523 2.553851 3.112222 3.643892 32 H 3.132314 4.460524 5.181535 6.618162 7.567663 33 H 1.081516 2.857155 3.536864 4.810828 5.839720 34 H 4.345008 2.644028 1.931056 2.511131 3.073736 35 H 4.878022 2.762765 2.165340 1.093001 2.159957 36 H 8.138815 5.719218 5.868827 4.950114 5.679105 37 H 8.630952 6.513390 6.807105 6.304093 7.042818 38 H 10.120981 8.305937 8.554328 8.274356 8.861081 39 H 8.655459 7.268929 6.957714 7.080565 7.202521 40 H 6.863164 5.126836 4.639541 4.612956 4.771879 41 H 3.903457 3.820203 2.739499 3.875166 3.819333 42 H 5.345156 6.099147 5.430977 6.173194 6.107133 43 H 4.869456 5.044338 4.688178 5.085112 5.397621 44 H 2.736862 1.091228 2.188880 2.811068 4.234806 45 H 3.312191 1.091452 2.178621 2.765191 4.188676 46 H 6.000156 4.197923 2.769662 2.164779 1.091978 47 H 6.785771 4.710588 3.502178 2.169734 1.092029 48 H 5.787993 4.239835 2.811929 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535418 1.474261 4.228058 0.000000 21 C 4.715919 3.024384 2.501949 3.721252 1.401016 22 C 5.973071 4.402362 3.774190 2.455055 2.421066 23 C 6.315482 5.195760 4.264042 1.438201 2.789858 24 C 5.539876 4.939260 3.765080 2.455090 2.421107 25 C 4.155662 3.758773 2.487208 3.722257 1.400409 26 C 3.861039 6.236399 5.759128 10.320613 6.778024 27 C 4.886956 7.253011 6.586179 10.598153 7.418839 28 C 6.137008 8.538144 7.936206 11.945594 8.800217 29 C 6.574821 8.974269 8.560965 12.969374 9.574447 30 C 5.854361 8.178968 7.946965 12.751158 9.092722 31 C 4.506399 6.813588 6.585576 11.491139 7.752202 32 H 6.800964 8.037814 7.141610 9.013399 7.249270 33 H 5.688445 7.594423 7.199030 11.309709 8.077200 34 H 2.491261 4.247046 3.231137 7.128129 3.831418 35 H 2.120783 4.258904 4.328621 9.803772 5.703575 36 H 3.488815 1.079868 2.209843 6.601412 2.936475 37 H 4.818054 2.735080 2.724639 4.588617 2.160760 38 H 6.861917 5.068618 4.649496 2.673397 3.405637 39 H 6.185292 5.879512 4.636442 2.673570 3.405780 40 H 3.776138 4.027179 2.685650 4.597743 2.150614 41 H 4.925269 7.181250 6.338309 9.866002 6.985630 42 H 7.639986 10.041019 9.639103 13.994559 10.647903 43 H 6.488032 8.719356 8.630774 13.625222 9.850583 44 H 3.343486 5.070217 4.941641 9.816813 6.063068 45 H 2.571174 3.922982 3.505240 8.052817 4.428908 46 H 2.756827 4.791369 4.174447 8.554509 5.069072 47 H 2.695192 4.494803 4.396071 9.427261 5.581511 48 H 3.437663 5.711774 5.399370 10.229823 6.521303 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399034 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038527 9.087087 9.049377 7.956440 6.741378 27 C 8.739933 9.658219 9.424173 8.217734 7.125180 28 C 10.121830 11.044137 10.792510 9.567773 8.495641 29 C 10.855135 11.876507 11.753657 10.587267 9.435022 30 C 10.305328 11.424040 11.462454 10.392218 9.154397 31 C 8.942270 10.082093 10.176093 9.154757 7.887683 32 H 8.048597 8.503673 8.213355 7.426293 6.909876 33 H 9.088985 10.063238 10.127717 9.233053 8.166778 34 H 5.156328 6.042661 5.873926 4.757780 3.575252 35 H 6.798042 8.069632 8.394678 7.545860 6.169779 36 H 2.924929 4.245394 5.261078 5.279691 4.283389 37 H 1.084677 2.135869 3.386968 3.875942 3.403728 38 H 2.149435 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409609 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.328003 9.131633 8.763898 7.502372 6.511054 42 H 11.934463 12.946254 12.797320 11.611577 10.479533 43 H 11.012965 12.183725 12.307880 11.286814 10.016989 44 H 7.009404 8.170151 8.489752 7.732981 6.498204 45 H 5.364014 6.455458 6.741288 6.028945 4.846413 46 H 6.425899 7.411586 7.280924 6.125761 4.894327 47 H 6.780962 7.934594 8.076247 7.110926 5.798656 48 H 7.825975 8.926856 8.916375 7.805772 6.523897 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432407 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394872 2.381559 2.719010 2.393266 1.384746 32 H 5.535145 5.465430 6.248002 7.018875 7.073648 33 H 3.043415 3.535456 3.903491 3.882130 3.429779 34 H 3.199839 3.616748 5.002671 5.884054 5.639086 35 H 2.742727 4.021993 4.969537 5.021412 4.065665 36 H 7.287438 8.326983 9.605653 10.008369 9.166583 37 H 8.326502 9.166668 10.530564 11.147736 10.474220 38 H 10.060916 10.677047 12.063174 12.864120 12.365036 39 H 8.193337 8.272458 9.574450 10.688404 10.633603 40 H 5.932079 6.200094 7.551058 8.542421 8.354888 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745805 3.989532 4.916487 4.968058 4.034070 45 H 3.457216 4.471215 5.688316 6.113555 5.417249 46 H 3.347726 3.694731 4.801094 5.517417 5.290681 47 H 4.007777 4.731274 5.657181 5.990695 5.435997 48 H 2.667941 3.178239 3.939108 4.281690 3.911770 31 32 33 34 35 31 C 0.000000 32 H 6.378829 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434554 4.961675 4.921678 0.000000 35 H 2.796330 7.125310 4.721913 3.516440 0.000000 36 H 7.805328 8.858846 8.519192 5.287655 5.201737 37 H 9.092660 8.513479 9.254268 5.685268 6.805130 38 H 11.009517 9.271905 10.903579 7.066629 8.938734 39 H 9.468731 7.461920 9.518716 5.038194 8.088746 40 H 7.144416 6.516432 7.579732 2.784626 5.628434 41 H 3.371823 5.125738 4.123408 3.185481 4.516186 42 H 3.388289 7.777610 4.644133 6.937031 6.028216 43 H 2.134511 7.867158 3.943994 6.556890 4.533764 44 H 2.798981 5.164917 2.695683 3.630441 2.580868 45 H 4.098876 4.603514 3.799218 2.525208 3.094389 46 H 4.288916 7.318326 6.175785 2.625874 3.062902 47 H 4.442382 8.544992 6.759653 3.896198 2.514970 48 H 3.112261 7.776630 5.646746 3.726835 2.483875 36 37 38 39 40 36 H 0.000000 37 H 2.305037 0.000000 38 H 4.709319 2.464332 0.000000 39 H 6.294083 4.960020 4.302055 0.000000 40 H 4.753299 4.298053 4.959663 2.479337 0.000000 41 H 8.258024 8.867438 10.173453 7.452358 5.538436 42 H 11.070576 12.230824 13.938195 11.673743 9.567617 43 H 9.655050 11.096114 13.091476 11.582483 9.261820 44 H 5.956369 7.008642 8.972679 8.261502 6.070600 45 H 4.828841 5.473543 7.276851 6.600888 4.538066 46 H 5.804517 6.861503 8.438861 6.353913 4.009586 47 H 5.388510 6.969320 8.867993 7.527679 5.133033 48 H 6.710692 8.105680 9.918606 8.071367 5.681023 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965337 4.505837 0.000000 45 H 4.552382 7.168953 6.066296 1.778142 0.000000 46 H 3.523213 6.480516 6.127472 4.755514 4.377110 47 H 4.896287 6.911277 6.020665 4.916134 4.848294 48 H 3.518195 5.184330 4.622913 4.442627 4.751843 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992822348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000035 0.000023 -0.000030 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3260 2995. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1635 131. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000003073 -0.000001101 2 9 -0.000001213 -0.000001257 -0.000000363 3 9 0.000000794 0.000003051 0.000001190 4 8 0.000000350 0.000001280 0.000000144 5 7 -0.000002284 0.000000215 0.000000896 6 7 -0.000002165 0.000001508 0.000001172 7 7 -0.000002951 0.000001758 0.000001282 8 7 0.000000799 -0.000000936 -0.000000860 9 7 0.000001530 0.000001085 0.000000332 10 6 -0.000002622 0.000002686 0.000002083 11 6 -0.000002416 0.000001838 0.000001404 12 6 -0.000001225 0.000000479 0.000000405 13 6 0.000000226 -0.000000849 0.000000224 14 6 0.000000271 -0.000000997 -0.000000651 15 6 0.000001652 -0.000001113 -0.000001161 16 6 0.000000578 -0.000001479 -0.000000753 17 6 0.000000305 -0.000002668 -0.000001200 18 6 0.000000319 -0.000001527 -0.000000645 19 6 0.000000493 0.000001078 -0.000000503 20 6 0.000000458 -0.000000898 -0.000000855 21 6 0.000000210 -0.000001581 -0.000000269 22 6 0.000000003 -0.000000830 -0.000000394 23 6 0.000001416 -0.000000048 -0.000000152 24 6 0.000001437 0.000000756 -0.000000182 25 6 0.000001494 0.000000072 -0.000000302 26 6 0.000000243 0.000000478 0.000000173 27 6 0.000000232 0.000001578 0.000000744 28 6 0.000001146 0.000001874 0.000000014 29 6 -0.000000098 0.000001232 0.000000816 30 6 -0.000000575 0.000000192 0.000000181 31 6 -0.000000277 -0.000000245 -0.000000350 32 1 -0.000002875 0.000002925 0.000002131 33 1 -0.000002665 0.000000800 0.000001207 34 1 0.000000563 0.000000529 0.000000158 35 1 0.000000221 -0.000001902 -0.000000657 36 1 -0.000000135 -0.000003382 -0.000001439 37 1 -0.000000309 -0.000002447 -0.000000854 38 1 -0.000000076 -0.000001357 -0.000000603 39 1 0.000001876 0.000001604 0.000000060 40 1 0.000001653 0.000000543 -0.000000201 41 1 0.000000928 0.000002037 0.000000682 42 1 0.000000207 0.000001601 0.000000562 43 1 -0.000000787 -0.000000427 0.000000052 44 1 -0.000001805 -0.000001079 0.000000416 45 1 -0.000001607 -0.000000719 0.000000091 46 1 0.000002381 -0.000000191 -0.000000712 47 1 0.000002486 -0.000001597 -0.000001380 48 1 0.000001985 -0.000000599 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003382 RMS 0.000001305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000127 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.14D-11 DEPred=-8.48D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.98874010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55742 0.44258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71781 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 0.00000 -0.00000 2.04850 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25586 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90429 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93153 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10958 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07966 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 0.00000 2.10152 A60 2.08671 -0.00000 0.00000 -0.00000 0.00000 2.08671 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.421034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946495 6.664015 2 9 0 -2.012781 10.802635 2.890070 3 9 0 2.348984 9.531856 -0.058557 4 8 0 1.107083 8.410637 4.440556 5 7 0 1.134658 11.169478 5.058021 6 7 0 2.181910 10.899861 5.862978 7 7 0 2.704174 12.552637 4.414233 8 7 0 -0.482828 7.355916 6.490465 9 7 0 3.712401 4.226358 12.040532 10 6 0 3.095873 11.753434 5.441918 11 6 0 1.464731 12.150891 4.199222 12 6 0 -0.086661 10.392498 5.137519 13 6 0 -0.045095 9.172601 4.181972 14 6 0 -1.330095 8.307375 4.365556 15 6 0 -1.303031 7.078775 3.446440 16 6 0 -1.462952 7.860285 5.798195 17 6 0 -2.194784 7.255433 8.035227 18 6 0 -0.875933 7.013134 7.769418 19 6 0 2.938016 4.699516 11.321378 20 6 0 0.107560 6.424893 8.696865 21 6 0 -0.142896 6.373009 10.074336 22 6 0 0.779661 5.805110 10.938676 23 6 0 1.975810 5.286787 10.428243 24 6 0 2.242426 5.340829 9.055912 25 6 0 1.310259 5.907813 8.199581 26 6 0 0.060306 9.664763 2.743498 27 6 0 1.174490 9.354237 1.964876 28 6 0 1.264604 9.844106 0.671036 29 6 0 0.284936 10.642510 0.103251 30 6 0 -0.831515 10.958382 0.871061 31 6 0 -0.921438 10.467670 2.162817 32 1 0 4.075748 11.805725 5.894757 33 1 0 0.778466 12.534916 3.456765 34 1 0 0.975853 7.977029 5.303244 35 1 0 -2.195565 8.927416 4.118246 36 1 0 -2.751339 7.050675 8.937688 37 1 0 -1.056951 6.793876 10.479182 38 1 0 0.584547 5.768064 12.004345 39 1 0 3.171475 4.937959 8.668716 40 1 0 1.505915 5.947222 7.134310 41 1 0 1.965220 8.737797 2.372433 42 1 0 0.398072 11.004595 -0.911448 43 1 0 -1.631133 11.579060 0.484342 44 1 0 -0.934599 11.038093 4.903030 45 1 0 -0.171753 10.052247 6.171084 46 1 0 -0.414831 6.478780 3.655065 47 1 0 -2.190656 6.464209 3.610624 48 1 0 -1.282577 7.385421 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827354 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661093 4.226016 4.800153 0.000000 5 N 5.455150 3.839395 5.507792 2.827230 0.000000 6 N 5.986269 5.142283 6.079797 3.061826 1.348105 7 N 7.641749 5.256923 5.408986 4.439319 2.188829 8 N 2.555538 5.213777 7.459462 2.800425 4.383083 9 N 9.343929 12.639465 13.281384 9.058450 10.178759 10 C 7.259322 5.789152 5.979003 4.016504 2.082005 11 C 6.584683 3.952817 5.076410 3.765057 1.345234 12 C 4.072734 2.988173 5.802782 2.416310 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440517 3.840072 15 C 3.723122 3.831504 5.624928 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271557 17 C 1.717015 6.252073 9.557054 5.015823 5.938745 18 C 2.539576 6.281782 8.832964 4.119064 5.354377 19 C 8.188856 11.525858 12.377455 8.029349 9.183799 20 C 3.984578 7.574916 9.556915 4.801916 6.066894 21 C 4.696790 8.644752 10.902445 6.119955 7.057030 22 C 6.071795 9.876894 11.717104 7.008676 7.967720 23 C 6.755482 10.156647 11.319577 6.809223 8.009549 24 C 6.293522 9.271231 10.032428 5.658113 7.154260 25 C 4.977549 7.949389 9.077967 4.520584 6.130689 26 C 5.240614 2.369373 3.620390 2.355542 2.962333 27 C 6.417437 3.621123 2.346331 2.650267 3.586674 28 C 7.575645 4.072362 1.343759 4.035954 4.584663 29 C 7.801411 3.615453 2.349474 4.946655 5.054648 30 C 6.868300 2.344365 3.607594 4.794837 4.630446 31 C 5.548476 1.353561 4.062746 3.678909 3.619705 32 H 8.064189 6.863273 6.602587 4.738597 3.123292 33 H 6.733465 3.333616 4.882867 4.252707 2.134318 34 H 4.167514 4.768584 5.749077 0.974407 3.205789 35 H 2.834130 2.249061 6.201932 3.358337 4.123155 36 H 2.452944 7.155163 10.634941 6.079565 6.864206 37 H 4.417865 8.635878 11.407930 6.615283 7.303289 38 H 6.771312 10.731404 12.759035 8.029143 8.816423 39 H 7.120634 9.729526 9.896751 5.847952 7.484489 40 H 4.918393 7.346416 8.080699 3.672028 5.632119 41 H 6.582736 4.511761 2.586023 2.262866 3.716892 42 H 8.833869 4.506055 2.588907 5.989596 6.017001 43 H 7.290959 2.556563 4.508561 5.760934 5.360587 44 H 4.095602 2.295631 6.137428 3.359446 2.079209 45 H 3.531136 3.836341 6.740426 2.706480 2.047883 46 H 4.207347 4.672728 5.545352 2.581722 5.135353 47 H 3.480959 4.401452 6.594064 3.918220 5.940726 48 H 4.619052 3.528799 4.881742 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.440002 0.000000 9 N 9.221725 11.335955 7.628717 0.000000 10 C 1.319548 1.359518 5.765823 10.028892 0.000000 11 C 2.201706 1.320549 5.659909 11.372616 2.088753 12 C 2.435184 3.602513 3.347871 10.005286 3.474669 13 C 3.281579 4.363148 2.970033 10.017039 4.256035 14 C 4.614915 5.856615 2.477574 10.049215 5.711661 15 C 5.708342 6.852552 3.164748 10.351293 6.721958 16 C 4.746393 6.426387 1.301641 8.885746 6.005533 17 C 6.095570 8.072903 2.308068 7.753231 7.412713 18 C 5.300148 7.400035 1.381214 6.860127 6.607794 19 C 8.295185 10.461111 6.488171 1.157900 9.184265 20 C 5.688513 7.914075 2.466488 5.385958 6.922286 21 C 6.605501 8.850444 3.731727 4.830875 7.803710 22 C 7.327038 9.581295 4.877033 3.508207 8.423879 23 C 7.238143 9.459989 5.082547 2.596101 8.242299 24 C 6.411031 8.588863 4.250777 3.508679 7.410184 25 C 5.580325 7.773386 2.869362 4.832234 6.705550 26 C 3.969614 4.256902 4.434584 11.373165 4.567131 27 C 4.312661 4.309181 5.217370 11.586845 4.640870 28 C 5.377019 4.839424 6.565848 12.915736 5.455308 29 C 6.069530 5.299610 7.224103 13.979027 6.134891 30 C 5.831243 5.253267 6.684090 13.810301 6.078587 31 C 4.848582 4.749844 5.348264 12.569633 5.342703 32 H 2.099577 2.151986 6.398148 9.764701 1.080719 33 H 3.230004 2.150677 6.133208 12.301267 3.149908 34 H 3.211047 4.971280 1.980663 8.182132 4.333007 35 H 5.108514 6.102235 3.321220 10.943794 6.143110 36 H 6.971873 8.971948 3.350852 7.706124 8.278057 37 H 6.975577 9.170223 4.068829 5.637081 8.198609 38 H 8.161084 10.398704 5.836389 3.487354 9.230214 39 H 6.663008 8.735119 4.893386 3.488283 7.541130 40 H 5.157701 7.243351 2.520725 5.648095 6.253339 41 H 4.111615 4.389533 4.986053 10.811007 4.449065 42 H 7.006133 6.006448 8.299226 14.989431 6.942920 43 H 6.627997 5.931845 7.431491 14.702419 6.852193 44 H 3.263931 3.971579 4.035155 10.905883 4.128779 45 H 2.520538 4.196359 2.732942 9.136633 3.755409 46 H 5.582464 6.869954 2.968752 9.613715 6.583302 47 H 6.623250 7.853286 3.464866 10.531733 7.699150 48 H 6.029774 6.830697 4.169717 11.309409 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826967 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956818 2.518863 1.506650 2.483361 17 C 7.216128 4.762570 4.810850 3.914174 4.677970 18 C 6.679937 4.355450 4.268883 3.669823 4.344521 19 C 10.412429 8.933019 8.937481 8.922829 9.255378 20 C 7.406603 5.333719 5.287482 4.936682 5.475792 21 C 8.395555 6.366444 6.524357 6.143402 6.765577 22 C 9.282160 7.446345 7.594291 7.342908 7.879938 23 C 9.283201 7.636349 7.628860 7.537183 7.918812 24 C 8.400547 6.804249 6.608367 6.600208 6.859803 25 C 7.416384 5.607139 5.351355 5.237281 5.549125 26 C 3.205055 2.506499 1.523988 2.531164 3.006683 27 C 3.591353 3.568494 2.536906 3.623828 3.675713 28 C 4.220119 4.698523 3.806954 4.769012 4.684299 29 C 4.521516 5.054151 4.348047 5.121369 5.137971 30 C 4.215623 4.367803 3.843124 4.414512 4.680412 31 C 3.560053 3.090526 2.553853 3.112223 3.643886 32 H 3.132314 4.460523 5.181537 6.618161 7.567667 33 H 1.081516 2.857155 3.536855 4.810825 5.839710 34 H 4.344996 2.644029 1.931056 2.511132 3.073742 35 H 4.878024 2.762763 2.165341 1.093001 2.159957 36 H 8.138827 5.719228 5.868830 4.950113 5.679101 37 H 8.631013 6.513441 6.807132 6.304103 7.042811 38 H 10.121025 8.305974 8.554346 8.274361 8.861075 39 H 8.655388 7.268892 6.957685 7.080557 7.202532 40 H 6.863085 5.126787 4.639504 4.612946 4.771894 41 H 3.903442 3.820203 2.739498 3.875165 3.819333 42 H 5.345157 6.099150 5.430978 6.173194 6.107126 43 H 4.869466 5.044341 4.688180 5.085112 5.397614 44 H 2.736869 1.091228 2.188882 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024380 2.501949 3.721252 1.401016 22 C 5.973073 4.402359 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236401 5.759128 10.320607 6.778021 27 C 4.886954 7.253010 6.586175 10.598141 7.418832 28 C 6.137007 8.538144 7.936203 11.945581 8.800210 29 C 6.574821 8.974272 8.560964 12.969363 9.574443 30 C 5.854363 8.178975 7.946968 12.751153 9.092723 31 C 4.506402 6.813595 6.585580 11.491136 7.752204 32 H 6.800958 8.037807 7.141599 9.013371 7.249254 33 H 5.688447 7.594437 7.199034 11.309699 8.077199 34 H 2.491259 4.247042 3.231133 7.128122 3.831413 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735071 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027187 2.685653 4.597742 2.150615 41 H 4.925265 7.181244 6.338301 9.865986 6.985619 42 H 7.639987 10.041021 9.639102 13.994548 10.647899 43 H 6.488035 8.719365 8.630779 13.625219 9.850585 44 H 3.343492 5.070231 4.941651 9.816817 6.063076 45 H 2.571175 3.922991 3.505246 8.052821 4.428915 46 H 2.756831 4.791372 4.174452 8.554515 5.069078 47 H 2.695189 4.494793 4.396064 9.427256 5.581504 48 H 3.437663 5.711771 5.399371 10.229828 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038540 9.087097 9.049372 7.956420 6.741357 27 C 8.739941 9.658223 9.424162 8.217708 7.125154 28 C 10.121838 11.044142 10.792499 9.567747 8.495615 29 C 10.855147 11.876515 11.753649 10.587244 9.434999 30 C 10.305344 11.424052 11.462451 10.392200 9.154379 31 C 8.942287 10.082107 10.176091 9.154741 7.887666 32 H 8.048618 8.503687 8.213330 7.426228 6.909813 33 H 9.089018 10.063263 10.127710 9.233012 8.166737 34 H 5.156335 6.042666 5.873919 4.757760 3.575227 35 H 6.798047 8.069635 8.394677 7.545854 6.169773 36 H 2.924923 4.245391 5.261082 5.279700 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328006 9.131633 8.763883 7.502342 6.511024 42 H 11.934474 12.946261 12.797311 11.611552 10.479509 43 H 11.012983 12.183740 12.307879 11.286798 10.016973 44 H 7.009437 8.170178 8.489757 7.732964 6.498185 45 H 5.364047 6.455485 6.741294 6.028927 4.846390 46 H 6.425899 7.411588 7.280931 6.125774 4.894341 47 H 6.780944 7.934578 8.076242 7.110932 5.798664 48 H 7.825974 8.926856 8.916380 7.805781 6.523906 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535154 5.465442 6.248019 7.018894 7.073666 33 H 3.043401 3.535433 3.903470 3.882117 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287441 8.326982 9.605653 10.008372 9.166590 37 H 8.326528 9.166689 10.530586 11.147762 10.474251 38 H 10.060933 10.677059 12.063187 12.864137 12.365058 39 H 8.193305 8.272420 9.574409 10.688367 10.633572 40 H 5.932042 6.200051 7.551016 8.542382 8.354854 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989533 4.916490 4.968061 4.034075 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347715 3.694717 4.801077 5.517400 5.290665 47 H 4.007777 4.731274 5.657181 5.990694 5.435997 48 H 2.667942 3.178246 3.939110 4.281685 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378843 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961669 4.921665 0.000000 35 H 2.796334 7.125309 4.721914 3.516439 0.000000 36 H 7.805335 8.858840 8.519210 5.287652 5.201736 37 H 9.092692 8.513530 9.254331 5.685286 6.805141 38 H 11.009539 9.271942 10.903624 7.066640 8.938740 39 H 9.468704 7.461821 9.518649 5.038165 8.088737 40 H 7.144384 6.516333 7.579659 2.784579 5.628423 41 H 3.371822 5.125747 4.123382 3.185478 4.516187 42 H 3.388289 7.777630 4.644122 6.937030 6.028221 43 H 2.134511 7.867176 3.943999 6.556891 4.533769 44 H 2.798986 5.164917 2.695692 3.630442 2.580867 45 H 4.098878 4.603511 3.799222 2.525208 3.094382 46 H 4.288903 7.318325 6.175765 2.625880 3.062902 47 H 4.442382 8.544991 6.759648 3.896198 2.514974 48 H 3.112252 7.776643 5.646735 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464330 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753313 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867453 10.173460 7.452315 5.538388 42 H 11.070580 12.230850 13.938211 11.673704 9.567578 43 H 9.655060 11.096148 13.091500 11.582454 9.261789 44 H 5.956384 7.008696 8.972719 8.261469 6.070559 45 H 4.828850 5.473598 7.276892 6.600855 4.538018 46 H 5.804519 6.861500 8.438860 6.353930 4.009609 47 H 5.388498 6.969294 8.867971 7.527694 5.133057 48 H 6.710687 8.105677 9.918604 8.071379 5.681038 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965340 4.505842 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523201 6.480498 6.127457 4.755514 4.377112 47 H 4.896286 6.911277 6.020665 4.916137 4.848292 48 H 3.518206 5.184325 4.622901 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993534838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2214 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000002983 -0.000001300 2 9 -0.000000937 -0.000001352 -0.000000338 3 9 0.000001118 0.000002999 0.000000926 4 8 0.000000437 0.000000944 0.000000136 5 7 -0.000002002 0.000000801 0.000000855 6 7 -0.000002068 0.000001361 0.000001185 7 7 -0.000003055 0.000002261 0.000001779 8 7 0.000000554 -0.000000921 -0.000000515 9 7 0.000001257 0.000001229 0.000000139 10 6 -0.000002709 0.000002290 0.000001809 11 6 -0.000002534 0.000001267 0.000001278 12 6 -0.000001523 -0.000000281 0.000000325 13 6 -0.000000102 -0.000000009 -0.000000018 14 6 0.000000527 -0.000001147 -0.000000630 15 6 0.000001909 -0.000000877 -0.000000940 16 6 0.000000479 -0.000001599 -0.000000834 17 6 0.000000269 -0.000002768 -0.000001246 18 6 0.000000463 -0.000001586 -0.000000643 19 6 0.000001317 0.000000625 0.000000161 20 6 0.000000631 -0.000000962 -0.000000639 21 6 0.000000215 -0.000001495 -0.000000789 22 6 0.000000231 -0.000000878 -0.000000444 23 6 0.000000860 0.000000231 -0.000000338 24 6 0.000001414 0.000000689 -0.000000211 25 6 0.000001079 0.000000192 -0.000000229 26 6 0.000000054 0.000000394 0.000000204 27 6 0.000000530 0.000001555 0.000000477 28 6 0.000000548 0.000001920 0.000000717 29 6 0.000000146 0.000001229 0.000000472 30 6 -0.000000435 0.000000147 0.000000181 31 6 -0.000000576 -0.000000191 0.000000128 32 1 -0.000002868 0.000003003 0.000002095 33 1 -0.000002630 0.000000832 0.000001149 34 1 0.000000509 0.000000537 0.000000151 35 1 0.000000139 -0.000001762 -0.000000771 36 1 -0.000000016 -0.000003380 -0.000001440 37 1 -0.000000294 -0.000002351 -0.000000887 38 1 0.000000037 -0.000001349 -0.000000555 39 1 0.000001853 0.000001544 0.000000132 40 1 0.000001565 0.000000531 -0.000000211 41 1 0.000000905 0.000002094 0.000000614 42 1 0.000000155 0.000001597 0.000000614 43 1 -0.000000797 -0.000000431 0.000000039 44 1 -0.000001877 -0.000000917 0.000000170 45 1 -0.000001492 -0.000000588 0.000000194 46 1 0.000002327 -0.000000189 -0.000000749 47 1 0.000002350 -0.000001654 -0.000001375 48 1 0.000002004 -0.000000599 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 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 0.000000268 RMS 0.000000053 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 9.09D-12 DEPred=-4.42D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.34884045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 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 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.065588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946503 6.664012 2 9 0 -2.012781 10.802627 2.890073 3 9 0 2.348992 9.531877 -0.058554 4 8 0 1.107090 8.410635 4.440553 5 7 0 1.134648 11.169482 5.058020 6 7 0 2.181911 10.899866 5.862964 7 7 0 2.704142 12.552669 4.414239 8 7 0 -0.482825 7.355904 6.490461 9 7 0 3.712389 4.226342 12.040538 10 6 0 3.095860 11.753455 5.441908 11 6 0 1.464702 12.150911 4.199232 12 6 0 -0.086663 10.392490 5.137521 13 6 0 -0.045090 9.172597 4.181971 14 6 0 -1.330087 8.307364 4.365550 15 6 0 -1.303012 7.078764 3.446436 16 6 0 -1.462947 7.860276 5.798190 17 6 0 -2.194778 7.255441 8.035227 18 6 0 -0.875930 7.013132 7.769416 19 6 0 2.938007 4.699502 11.321382 20 6 0 0.107560 6.424889 8.696865 21 6 0 -0.142873 6.373059 10.074342 22 6 0 0.779681 5.805157 10.938683 23 6 0 1.975803 5.286776 10.428245 24 6 0 2.242396 5.340764 9.055908 25 6 0 1.310233 5.907753 8.199575 26 6 0 0.060310 9.664763 2.743498 27 6 0 1.174497 9.354246 1.964877 28 6 0 1.264610 9.844119 0.671039 29 6 0 0.284939 10.642521 0.103255 30 6 0 -0.831514 10.958386 0.871065 31 6 0 -0.921436 10.467668 2.162820 32 1 0 4.075738 11.805753 5.894739 33 1 0 0.778426 12.534938 3.456786 34 1 0 0.975860 7.977024 5.303240 35 1 0 -2.195559 8.927401 4.118236 36 1 0 -2.751331 7.050690 8.937690 37 1 0 -1.056905 6.793972 10.479190 38 1 0 0.584587 5.768152 12.004357 39 1 0 3.171424 4.937850 8.668708 40 1 0 1.505869 5.947121 7.134299 41 1 0 1.965229 8.737808 2.372432 42 1 0 0.398074 11.004610 -0.911442 43 1 0 -1.631135 11.579061 0.484348 44 1 0 -0.934607 11.038079 4.903035 45 1 0 -0.171749 10.052237 6.171085 46 1 0 -0.414814 6.478770 3.655070 47 1 0 -2.190638 6.464196 3.610614 48 1 0 -1.282550 7.385408 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827339 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661091 4.226015 4.800154 0.000000 5 N 5.455134 3.839386 5.507787 2.827235 0.000000 6 N 5.986262 5.142273 6.079777 3.061823 1.348105 7 N 7.641732 5.256908 5.408992 4.439337 2.188828 8 N 2.555538 5.213776 7.459467 2.800430 4.383091 9 N 9.343928 12.639466 13.281400 9.058458 10.178777 10 C 7.259312 5.789140 5.978989 4.016511 2.082005 11 C 6.584661 3.952803 5.076421 3.765074 1.345234 12 C 4.072716 2.988171 5.802781 2.416311 1.449703 13 C 4.022277 2.863181 4.882905 1.405336 2.479274 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723132 3.831510 5.624932 2.927583 5.027262 16 C 1.734242 4.173355 7.185164 2.958236 4.271557 17 C 1.717015 6.252060 9.557055 5.015823 5.938734 18 C 2.539576 6.281775 8.832968 4.119067 5.354376 19 C 8.188856 11.525858 12.377469 8.029357 9.183815 20 C 3.984577 7.574911 9.556922 4.801920 6.066900 21 C 4.696791 8.644730 10.902436 6.119942 7.056998 22 C 6.071796 9.876876 11.717099 7.008666 7.967697 23 C 6.755480 10.156645 11.319589 6.809229 8.009562 24 C 6.293520 9.271245 10.032458 5.658138 7.154311 25 C 4.977546 7.949404 9.077996 4.520612 6.130742 26 C 5.240607 2.369372 3.620390 2.355542 2.962329 27 C 6.417434 3.621123 2.346331 2.650267 3.586670 28 C 7.575641 4.072362 1.343759 4.035954 4.584656 29 C 7.801404 3.615453 2.349474 4.946655 5.054640 30 C 6.868290 2.344365 3.607594 4.794837 4.630437 31 C 5.548465 1.353561 4.062747 3.678909 3.619697 32 H 8.064184 6.863260 6.602565 4.738602 3.123291 33 H 6.733437 3.333602 4.882896 4.252728 2.134318 34 H 4.167514 4.768583 5.749078 0.974407 3.205797 35 H 2.834128 2.249059 6.201929 3.358337 4.123155 36 H 2.452946 7.155149 10.634942 6.079564 6.864192 37 H 4.417868 8.635839 11.407906 6.615256 7.303225 38 H 6.771314 10.731376 12.759020 8.029125 8.816379 39 H 7.120631 9.729553 9.896796 5.847991 7.484568 40 H 4.918387 7.346447 8.080747 3.672083 5.632211 41 H 6.582736 4.511761 2.586023 2.262867 3.716892 42 H 8.833863 4.506055 2.588907 5.989596 6.016992 43 H 7.290947 2.556564 4.508561 5.760934 5.360577 44 H 4.095575 2.295629 6.137429 3.359446 2.079208 45 H 3.531122 3.836342 6.740424 2.706479 2.047883 46 H 4.207354 4.672736 5.545366 2.581720 5.135356 47 H 3.480976 4.401454 6.594066 3.918218 5.940726 48 H 4.619062 3.528810 4.881740 3.306420 5.218847 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478196 6.440017 0.000000 9 N 9.221751 11.335992 7.628718 0.000000 10 C 1.319548 1.359518 5.765840 10.028931 0.000000 11 C 2.201706 1.320549 5.659919 11.372641 2.088753 12 C 2.435185 3.602513 3.347872 10.005290 3.474669 13 C 3.281575 4.363154 2.970036 10.017044 4.256036 14 C 4.614915 5.856619 2.477574 10.049216 5.711663 15 C 5.708337 6.852559 3.164743 10.351287 6.721958 16 C 4.746397 6.426391 1.301641 8.885746 6.005539 17 C 6.095569 8.072892 2.308068 7.753230 7.412711 18 C 5.300156 7.400041 1.381214 6.860127 6.607804 19 C 8.295210 10.461145 6.488171 1.157900 9.184301 20 C 5.688527 7.914090 2.466488 5.385958 6.922305 21 C 6.605475 8.850415 3.731723 4.830876 7.803685 22 C 7.327020 9.581276 4.877030 3.508207 8.423863 23 C 7.238165 9.460018 5.082547 2.596101 8.242331 24 C 6.411096 8.588939 4.250780 3.508680 7.410263 25 C 5.580391 7.773459 2.869367 4.832234 6.705627 26 C 3.969602 4.256903 4.434586 11.373172 4.567123 27 C 4.312645 4.309188 5.217374 11.586856 4.640860 28 C 5.377000 4.839425 6.565852 12.915748 5.455293 29 C 6.069512 5.299602 7.224106 13.979037 6.134872 30 C 5.831227 5.253254 6.684091 13.810307 6.078569 31 C 4.848569 4.749834 5.348264 12.569638 5.342689 32 H 2.099577 2.151986 6.398167 9.764750 1.080719 33 H 3.230004 2.150677 6.133216 12.301288 3.149908 34 H 3.211052 4.971298 1.980668 8.182138 4.333020 35 H 5.108516 6.102234 3.321221 10.943796 6.143110 36 H 6.971870 8.971933 3.350852 7.706120 8.278052 37 H 6.975517 9.170153 4.068820 5.637082 8.198545 38 H 8.161044 10.398658 5.836384 3.487354 9.230173 39 H 6.663104 8.735235 4.893391 3.488284 7.541248 40 H 5.157810 7.243469 2.520734 5.648096 6.253461 41 H 4.111600 4.389548 4.986059 10.811020 4.449060 42 H 7.006113 6.006439 8.299229 14.989442 6.942900 43 H 6.627981 5.931827 7.431492 14.702423 6.852174 44 H 3.263932 3.971574 4.035151 10.905883 4.128778 45 H 2.520542 4.196358 2.732944 9.136633 3.755411 46 H 5.582460 6.869969 2.968743 9.613704 6.583306 47 H 6.623249 7.853291 3.464864 10.531730 7.699153 48 H 6.029763 6.830699 4.169712 11.309400 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339180 1.550143 0.000000 14 C 4.755140 2.547507 1.559982 0.000000 15 C 5.826973 3.914084 2.550983 1.534589 0.000000 16 C 5.434826 2.956814 2.518862 1.506650 2.483361 17 C 7.216112 4.762555 4.810845 3.914174 4.677976 18 C 6.679936 4.355442 4.268881 3.669823 4.344521 19 C 10.412451 8.933022 8.937485 8.922830 9.255371 20 C 7.406610 5.333715 5.287483 4.936682 5.475789 21 C 8.395522 6.366411 6.524340 6.143396 6.765580 22 C 9.282136 7.446319 7.594278 7.342904 7.879939 23 C 9.283220 7.636350 7.628863 7.537183 7.918806 24 C 8.400607 6.804278 6.608388 6.600212 6.859790 25 C 7.416443 5.607171 5.351379 5.237286 5.549112 26 C 3.205060 2.506498 1.523988 2.531164 3.006686 27 C 3.591364 3.568493 2.536906 3.623828 3.675716 28 C 4.220126 4.698521 3.806953 4.769012 4.684304 29 C 4.521516 5.054150 4.348047 5.121369 5.137977 30 C 4.215616 4.367801 3.843124 4.414512 4.680418 31 C 3.560047 3.090524 2.553852 3.112223 3.643891 32 H 3.132314 4.460524 5.181536 6.618164 7.567666 33 H 1.081516 2.857154 3.536865 4.810827 5.839720 34 H 4.345012 2.644030 1.931056 2.511131 3.073735 35 H 4.878021 2.762765 2.165341 1.093001 2.159957 36 H 8.138807 5.719211 5.868824 4.950114 5.679109 37 H 8.630943 6.513382 6.807100 6.304092 7.042819 38 H 10.120978 8.305933 8.554324 8.274354 8.861080 39 H 8.655481 7.268942 6.957719 7.080564 7.202514 40 H 6.863186 5.126850 4.639549 4.612956 4.771872 41 H 3.903460 3.820203 2.739499 3.875166 3.819334 42 H 5.345155 6.099148 5.430978 6.173194 6.107133 43 H 4.869454 5.044340 4.688179 5.085112 5.397621 44 H 2.736863 1.091228 2.188881 2.811067 4.234806 45 H 3.312191 1.091452 2.178620 2.765191 4.188676 46 H 6.000156 4.197922 2.769661 2.164779 1.091978 47 H 6.785772 4.710589 3.502179 2.169734 1.092029 48 H 5.787995 4.239836 2.811931 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535418 1.474261 4.228058 0.000000 21 C 4.715919 3.024385 2.501949 3.721252 1.401016 22 C 5.973070 4.402362 3.774189 2.455056 2.421066 23 C 6.315482 5.195760 4.264042 1.438201 2.789858 24 C 5.539876 4.939260 3.765080 2.455090 2.421107 25 C 4.155662 3.758773 2.487208 3.722257 1.400409 26 C 3.861039 6.236397 5.759127 10.320613 6.778023 27 C 4.886956 7.253009 6.586178 10.598150 7.418837 28 C 6.137008 8.538142 7.936205 11.945591 8.800215 29 C 6.574820 8.974267 8.560964 12.969372 9.574446 30 C 5.854361 8.178967 7.946965 12.751158 9.092722 31 C 4.506400 6.813587 6.585576 11.491140 7.752202 32 H 6.800966 8.037811 7.141614 9.013417 7.249279 33 H 5.688443 7.594416 7.199029 11.309718 8.077202 34 H 2.491261 4.247044 3.231136 7.128128 3.831417 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488815 1.079868 2.209843 6.601412 2.936475 37 H 4.818054 2.735081 2.724639 4.588617 2.160760 38 H 6.861916 5.068618 4.649495 2.673397 3.405637 39 H 6.185292 5.879511 4.636442 2.673570 3.405780 40 H 3.776138 4.027178 2.685651 4.597743 2.150614 41 H 4.925268 7.181247 6.338306 9.865998 6.985626 42 H 7.639986 10.041018 9.639102 13.994557 10.647902 43 H 6.488032 8.719355 8.630774 13.625223 9.850584 44 H 3.343482 5.070208 4.941638 9.816816 6.063067 45 H 2.571174 3.922975 3.505238 8.052820 4.428909 46 H 2.756829 4.791375 4.174448 8.554505 5.069071 47 H 2.695192 4.494807 4.396069 9.427252 5.581506 48 H 3.437664 5.711777 5.399370 10.229820 6.521301 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038524 9.087085 9.049376 7.956442 6.741380 27 C 8.739929 9.658214 9.424170 8.217734 7.125181 28 C 10.121826 11.044133 10.792508 9.567773 8.495641 29 C 10.855132 11.876504 11.753656 10.587268 9.435023 30 C 10.305326 11.424038 11.462454 10.392220 9.154400 31 C 8.942268 10.082092 10.176093 9.154760 7.887686 32 H 8.048598 8.503677 8.213371 7.426319 6.909899 33 H 9.088982 10.063237 10.127724 9.233066 8.166790 34 H 5.156324 6.042658 5.873925 4.757782 3.575255 35 H 6.798042 8.069632 8.394678 7.545860 6.169779 36 H 2.924931 4.245395 5.261078 5.279690 4.283389 37 H 1.084677 2.135869 3.386968 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327997 9.131627 8.763894 7.502371 6.511054 42 H 11.934460 12.946250 12.797318 11.611577 10.479534 43 H 11.012964 12.183724 12.307881 11.286816 10.016991 44 H 7.009399 8.170147 8.489753 7.732987 6.498210 45 H 5.364010 6.455455 6.741291 6.028953 4.846421 46 H 6.425899 7.411585 7.280920 6.125755 4.894321 47 H 6.780960 7.934590 8.076239 7.110915 5.798645 48 H 7.825974 8.926855 8.916372 7.805768 6.523894 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535144 5.465428 6.247999 7.018871 7.073645 33 H 3.043415 3.535459 3.903494 3.882132 3.429778 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742728 4.021993 4.969538 5.021412 4.065666 36 H 7.287436 8.326981 9.605651 10.008367 9.166582 37 H 8.326497 9.166662 10.530558 11.147731 10.474217 38 H 10.060912 10.677042 12.063168 12.864116 12.365034 39 H 8.193341 8.272461 9.574451 10.688406 10.633607 40 H 5.932085 6.200099 7.551061 8.542425 8.354893 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989535 4.916491 4.968063 4.034075 45 H 3.457216 4.471214 5.688316 6.113555 5.417251 46 H 3.347724 3.694729 4.801091 5.517414 5.290678 47 H 4.007778 4.731275 5.657182 5.990696 5.435999 48 H 2.667943 3.178242 3.939110 4.281690 3.911770 31 32 33 34 35 31 C 0.000000 32 H 6.378827 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961681 4.921682 0.000000 35 H 2.796331 7.125310 4.721910 3.516440 0.000000 36 H 7.805326 8.858841 8.519182 5.287653 5.201736 37 H 9.092657 8.513470 9.254258 5.685262 6.805130 38 H 11.009514 9.271904 10.903574 7.066624 8.938734 39 H 9.468736 7.461955 9.518735 5.038199 8.088746 40 H 7.144421 6.516464 7.579750 2.784635 5.628434 41 H 3.371823 5.125737 4.123412 3.185479 4.516186 42 H 3.388289 7.777605 4.644135 6.937030 6.028217 43 H 2.134511 7.867155 3.943992 6.556891 4.533765 44 H 2.798985 5.164917 2.695683 3.630442 2.580866 45 H 4.098878 4.603514 3.799218 2.525207 3.094390 46 H 4.288914 7.318328 6.175784 2.625872 3.062902 47 H 4.442383 8.544994 6.759653 3.896196 2.514971 48 H 3.112260 7.776634 5.646747 3.726836 2.483874 36 37 38 39 40 36 H 0.000000 37 H 2.305040 0.000000 38 H 4.709321 2.464332 0.000000 39 H 6.294083 4.960020 4.302056 0.000000 40 H 4.753298 4.298054 4.959663 2.479337 0.000000 41 H 8.258021 8.867430 10.173446 7.452360 5.538440 42 H 11.070575 12.230819 13.938190 11.673745 9.567620 43 H 9.655049 11.096112 13.091474 11.582487 9.261824 44 H 5.956358 7.008631 8.972673 8.261512 6.070611 45 H 4.828833 5.473533 7.276846 6.600900 4.538079 46 H 5.804523 6.861506 8.438861 6.353904 4.009577 47 H 5.388515 6.969322 8.867991 7.527666 5.133019 48 H 6.710696 8.105681 9.918605 8.071361 5.681018 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965342 4.505842 0.000000 45 H 4.552380 7.168954 6.066298 1.778142 0.000000 46 H 3.523211 6.480513 6.127470 4.755513 4.377109 47 H 4.896287 6.911279 6.020667 4.916133 4.848294 48 H 3.518198 5.184330 4.622912 4.442628 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359461 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991789121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000025 0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2038 997. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000136 -0.000003059 -0.000001120 2 9 -0.000001201 -0.000001246 -0.000000258 3 9 0.000000917 0.000003025 0.000001097 4 8 0.000000405 0.000001062 0.000000248 5 7 -0.000002208 0.000000295 0.000001009 6 7 -0.000002278 0.000001631 0.000001170 7 7 -0.000002723 0.000001973 0.000001572 8 7 0.000000667 -0.000000871 -0.000000842 9 7 0.000001380 0.000001167 0.000000203 10 6 -0.000002635 0.000002505 0.000001837 11 6 -0.000002570 0.000001499 0.000001413 12 6 -0.000001241 0.000000213 0.000000364 13 6 0.000000092 -0.000000507 0.000000116 14 6 0.000000363 -0.000001058 -0.000000674 15 6 0.000001772 -0.000000978 -0.000001034 16 6 0.000000749 -0.000001601 -0.000000674 17 6 0.000000112 -0.000002676 -0.000001134 18 6 0.000000336 -0.000001485 -0.000000884 19 6 0.000000712 0.000000966 -0.000000331 20 6 0.000000567 -0.000000954 -0.000000712 21 6 0.000000150 -0.000001575 -0.000000322 22 6 0.000000233 -0.000000941 -0.000000468 23 6 0.000001274 0.000000007 -0.000000118 24 6 0.000001439 0.000000739 -0.000000013 25 6 0.000001436 0.000000121 -0.000000390 26 6 0.000000069 0.000000475 0.000000198 27 6 0.000000341 0.000001556 0.000000690 28 6 0.000000893 0.000001936 0.000000197 29 6 -0.000000047 0.000001250 0.000000710 30 6 -0.000000496 0.000000155 0.000000195 31 6 -0.000000194 -0.000000300 -0.000000322 32 1 -0.000002894 0.000002960 0.000002105 33 1 -0.000002697 0.000000856 0.000001092 34 1 0.000000530 0.000000585 0.000000079 35 1 0.000000180 -0.000001846 -0.000000710 36 1 -0.000000070 -0.000003383 -0.000001450 37 1 -0.000000326 -0.000002436 -0.000000896 38 1 -0.000000058 -0.000001384 -0.000000613 39 1 0.000001868 0.000001624 0.000000084 40 1 0.000001604 0.000000583 -0.000000194 41 1 0.000000930 0.000002056 0.000000657 42 1 0.000000186 0.000001589 0.000000601 43 1 -0.000000780 -0.000000438 0.000000054 44 1 -0.000001852 -0.000001000 0.000000297 45 1 -0.000001569 -0.000000668 0.000000118 46 1 0.000002356 -0.000000188 -0.000000731 47 1 0.000002420 -0.000001629 -0.000001379 48 1 0.000001995 -0.000000601 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 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 0.000000435 RMS 0.000000100 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= 3.09D-11 DEPred=-2.07D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.86625110D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33565 0.66435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45975 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 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0.00000 3.14068 D97 -0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 -0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.264961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946501 6.664016 2 9 0 -2.012781 10.802631 2.890069 3 9 0 2.348989 9.531862 -0.058555 4 8 0 1.107085 8.410637 4.440556 5 7 0 1.134653 11.169480 5.058021 6 7 0 2.181909 10.899864 5.862975 7 7 0 2.704162 12.552649 4.414236 8 7 0 -0.482827 7.355911 6.490463 9 7 0 3.712398 4.226350 12.040532 10 6 0 3.095866 11.753443 5.441916 11 6 0 1.464720 12.150899 4.199226 12 6 0 -0.086663 10.392496 5.137519 13 6 0 -0.045094 9.172600 4.181972 14 6 0 -1.330093 8.307371 4.365554 15 6 0 -1.303024 7.078771 3.446439 16 6 0 -1.462950 7.860282 5.798193 17 6 0 -2.194781 7.255439 8.035228 18 6 0 -0.875932 7.013134 7.769418 19 6 0 2.938013 4.699509 11.321378 20 6 0 0.107561 6.424891 8.696865 21 6 0 -0.142887 6.373027 10.074338 22 6 0 0.779669 5.805127 10.938678 23 6 0 1.975808 5.286782 10.428242 24 6 0 2.242415 5.340804 9.055909 25 6 0 1.310249 5.907791 8.199578 26 6 0 0.060308 9.664762 2.743498 27 6 0 1.174493 9.354240 1.964877 28 6 0 1.264607 9.844110 0.671038 29 6 0 0.284939 10.642512 0.103252 30 6 0 -0.831514 10.958382 0.871061 31 6 0 -0.921437 10.467668 2.162817 32 1 0 4.075742 11.805737 5.894754 33 1 0 0.778452 12.534924 3.456772 34 1 0 0.975855 7.977028 5.303243 35 1 0 -2.195563 8.927411 4.118243 36 1 0 -2.751335 7.050685 8.937690 37 1 0 -1.056933 6.793911 10.479186 38 1 0 0.584563 5.768095 12.004349 39 1 0 3.171456 4.937918 8.668711 40 1 0 1.505898 5.947185 7.134305 41 1 0 1.965223 8.737801 2.372435 42 1 0 0.398075 11.004599 -0.911446 43 1 0 -1.631133 11.579058 0.484342 44 1 0 -0.934603 11.038088 4.903032 45 1 0 -0.171754 10.052244 6.171084 46 1 0 -0.414825 6.478777 3.655066 47 1 0 -2.190649 6.464204 3.610622 48 1 0 -1.282569 7.385416 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827349 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455141 3.839393 5.507790 2.827232 0.000000 6 N 5.986263 5.142281 6.079791 3.061825 1.348105 7 N 7.641740 5.256919 5.408988 4.439325 2.188829 8 N 2.555538 5.213778 7.459463 2.800427 4.383086 9 N 9.343929 12.639467 13.281387 9.058452 10.178766 10 C 7.259315 5.789150 5.978999 4.016506 2.082005 11 C 6.584673 3.952813 5.076414 3.765063 1.345234 12 C 4.072725 2.988173 5.802782 2.416310 1.449703 13 C 4.022281 2.863182 4.882905 1.405336 2.479274 14 C 2.842522 2.978161 5.882836 2.440517 3.840072 15 C 3.723127 3.831506 5.624930 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958235 4.271556 17 C 1.717015 6.252069 9.557053 5.015822 5.938739 18 C 2.539576 6.281780 8.832964 4.119065 5.354376 19 C 8.188856 11.525860 12.377458 8.029352 9.183805 20 C 3.984578 7.574915 9.556916 4.801917 6.066896 21 C 4.696791 8.644745 10.902440 6.119950 7.057018 22 C 6.071796 9.876889 11.717100 7.008671 7.967712 23 C 6.755481 10.156648 11.319579 6.809225 8.009554 24 C 6.293522 9.271237 10.032436 5.658121 7.154279 25 C 4.977548 7.949395 9.077975 4.520594 6.130709 26 C 5.240611 2.369373 3.620390 2.355542 2.962332 27 C 6.417435 3.621123 2.346331 2.650267 3.586673 28 C 7.575644 4.072362 1.343759 4.035953 4.584661 29 C 7.801409 3.615453 2.349474 4.946655 5.054646 30 C 6.868297 2.344365 3.607594 4.794837 4.630444 31 C 5.548472 1.353561 4.062747 3.678909 3.619703 32 H 8.064184 6.863270 6.602580 4.738599 3.123292 33 H 6.733454 3.333613 4.882877 4.252713 2.134318 34 H 4.167513 4.768584 5.749077 0.974407 3.205792 35 H 2.834129 2.249061 6.201932 3.358337 4.123155 36 H 2.452945 7.155158 10.634941 6.079564 6.864198 37 H 4.417866 8.635866 11.407920 6.615272 7.303265 38 H 6.771312 10.731396 12.759027 8.029136 8.816407 39 H 7.120633 9.729537 9.896764 5.847966 7.484519 40 H 4.918391 7.346428 8.080714 3.672048 5.632153 41 H 6.582735 4.511761 2.586023 2.262866 3.716892 42 H 8.833868 4.506055 2.588907 5.989595 6.016998 43 H 7.290955 2.556563 4.508561 5.760934 5.360585 44 H 4.095590 2.295632 6.137429 3.359446 2.079209 45 H 3.531128 3.836343 6.740425 2.706479 2.047883 46 H 4.207352 4.672729 5.545356 2.581722 5.135354 47 H 3.480967 4.401453 6.594065 3.918220 5.940726 48 H 4.619056 3.528801 4.881743 3.306428 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478188 6.440008 0.000000 9 N 9.221735 11.335969 7.628717 0.000000 10 C 1.319548 1.359518 5.765829 10.028907 0.000000 11 C 2.201706 1.320549 5.659913 11.372625 2.088753 12 C 2.435185 3.602513 3.347873 10.005288 3.474669 13 C 3.281578 4.363151 2.970034 10.017040 4.256036 14 C 4.614915 5.856617 2.477574 10.049215 5.711662 15 C 5.708341 6.852555 3.164746 10.351290 6.721959 16 C 4.746394 6.426388 1.301641 8.885746 6.005534 17 C 6.095567 8.072897 2.308068 7.753231 7.412709 18 C 5.300149 7.400036 1.381214 6.860127 6.607796 19 C 8.295195 10.461123 6.488171 1.157900 9.184278 20 C 5.688518 7.914080 2.466488 5.385958 6.922292 21 C 6.605490 8.850433 3.731726 4.830876 7.803699 22 C 7.327031 9.581287 4.877032 3.508207 8.423872 23 C 7.238151 9.459999 5.082547 2.596101 8.242310 24 C 6.411056 8.588891 4.250778 3.508679 7.410213 25 C 5.580350 7.773413 2.869364 4.832234 6.705578 26 C 3.969610 4.256902 4.434585 11.373167 4.567129 27 C 4.312656 4.309183 5.217371 11.586847 4.640867 28 C 5.377013 4.839425 6.565849 12.915738 5.455304 29 C 6.069525 5.299608 7.224104 13.979029 6.134886 30 C 5.831239 5.253264 6.684090 13.810303 6.078582 31 C 4.848579 4.749842 5.348264 12.569635 5.342699 32 H 2.099577 2.151986 6.398155 9.764718 1.080719 33 H 3.230004 2.150677 6.133211 12.301275 3.149908 34 H 3.211049 4.971286 1.980664 8.182134 4.333012 35 H 5.108515 6.102235 3.321220 10.943794 6.143110 36 H 6.971868 8.971939 3.350852 7.706123 8.278051 37 H 6.975554 9.170197 4.068826 5.637081 8.198584 38 H 8.161068 10.398686 5.836387 3.487354 9.230198 39 H 6.663045 8.735162 4.893387 3.488284 7.541174 40 H 5.157742 7.243395 2.520728 5.648095 6.253384 41 H 4.111610 4.389538 4.986054 10.811009 4.449064 42 H 7.006127 6.006445 8.299227 14.989434 6.942915 43 H 6.627993 5.931840 7.431492 14.702421 6.852188 44 H 3.263931 3.971577 4.035154 10.905884 4.128779 45 H 2.520539 4.196359 2.732944 9.136635 3.755410 46 H 5.582463 6.869959 2.968748 9.613711 6.583304 47 H 6.623250 7.853288 3.464864 10.531730 7.699152 48 H 6.029772 6.830699 4.169715 11.309406 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826970 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956816 2.518862 1.506650 2.483362 17 C 7.216120 4.762563 4.810847 3.914174 4.677973 18 C 6.679936 4.355447 4.268882 3.669823 4.344521 19 C 10.412437 8.933021 8.937482 8.922829 9.255375 20 C 7.406605 5.333718 5.287482 4.936682 5.475791 21 C 8.395543 6.366433 6.524351 6.143400 6.765578 22 C 9.282151 7.446336 7.594286 7.342907 7.879938 23 C 9.283208 7.636350 7.628861 7.537183 7.918810 24 C 8.400570 6.804261 6.608375 6.600209 6.859798 25 C 7.416406 5.607151 5.351364 5.237283 5.549120 26 C 3.205057 2.506499 1.523988 2.531164 3.006684 27 C 3.591357 3.568494 2.536906 3.623828 3.675714 28 C 4.220122 4.698523 3.806954 4.769013 4.684301 29 C 4.521517 5.054151 4.348047 5.121370 5.137973 30 C 4.215622 4.367803 3.843124 4.414513 4.680414 31 C 3.560052 3.090526 2.553853 3.112223 3.643887 32 H 3.132314 4.460524 5.181537 6.618162 7.567667 33 H 1.081516 2.857155 3.536858 4.810826 5.839713 34 H 4.345002 2.644030 1.931056 2.511132 3.073740 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138817 5.719220 5.868827 4.950113 5.679105 37 H 8.630988 6.513420 6.807120 6.304099 7.042815 38 H 10.121008 8.305960 8.554338 8.274359 8.861077 39 H 8.655423 7.268911 6.957697 7.080559 7.202524 40 H 6.863122 5.126811 4.639520 4.612950 4.771885 41 H 3.903448 3.820202 2.739498 3.875165 3.819334 42 H 5.345157 6.099150 5.430978 6.173194 6.107128 43 H 4.869463 5.044342 4.688180 5.085113 5.397616 44 H 2.736867 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000147 4.197923 2.769659 2.164778 1.091979 47 H 6.785770 4.710590 3.502179 2.169734 1.092029 48 H 5.787994 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721252 1.401016 22 C 5.973072 4.402360 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939263 3.765080 2.455090 2.421107 25 C 4.155660 3.758776 2.487209 3.722257 1.400410 26 C 3.861040 6.236399 5.759127 10.320608 6.778022 27 C 4.886955 7.253009 6.586175 10.598143 7.418833 28 C 6.137007 8.538143 7.936203 11.945583 8.800211 29 C 6.574821 8.974270 8.560964 12.969365 9.574443 30 C 5.854363 8.178972 7.946967 12.751155 9.092723 31 C 4.506402 6.813592 6.585579 11.491138 7.752204 32 H 6.800960 8.037805 7.141603 9.013388 7.249262 33 H 5.688445 7.594428 7.199032 11.309706 8.077200 34 H 2.491260 4.247042 3.231133 7.128123 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818059 2.735075 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405637 39 H 6.185290 5.879515 4.636442 2.673570 3.405780 40 H 3.776135 4.027184 2.685652 4.597742 2.150615 41 H 4.925265 7.181244 6.338302 9.865988 6.985620 42 H 7.639987 10.041020 9.639101 13.994550 10.647899 43 H 6.488035 8.719362 8.630778 13.625221 9.850585 44 H 3.343489 5.070221 4.941646 9.816818 6.063074 45 H 2.571174 3.922983 3.505243 8.052823 4.428913 46 H 2.756831 4.791375 4.174452 8.554511 5.069076 47 H 2.695190 4.494799 4.396065 9.427252 5.581504 48 H 3.437664 5.711773 5.399371 10.229825 6.521304 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038534 9.087092 9.049373 7.956428 6.741365 27 C 8.739935 9.658218 9.424164 8.217716 7.125162 28 C 10.121833 11.044137 10.792501 9.567755 8.495623 29 C 10.855141 11.876510 11.753650 10.587251 9.435006 30 C 10.305338 11.424047 11.462452 10.392207 9.154386 31 C 8.942281 10.082102 10.176092 9.154748 7.887673 32 H 8.048608 8.503681 8.213344 7.426261 6.909844 33 H 9.089005 10.063254 10.127715 9.233032 8.166757 34 H 5.156331 6.042662 5.873920 4.757767 3.575237 35 H 6.798045 8.069634 8.394677 7.545856 6.169775 36 H 2.924926 4.245392 5.261081 5.279697 4.283396 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328001 9.131629 8.763885 7.502350 6.511033 42 H 11.934469 12.946256 12.797312 11.611560 10.479517 43 H 11.012977 12.183735 12.307880 11.286804 10.016979 44 H 7.009424 8.170168 8.489757 7.732974 6.498195 45 H 5.364034 6.455475 6.741294 6.028938 4.846402 46 H 6.425900 7.411587 7.280927 6.125766 4.894333 47 H 6.780949 7.934581 8.076239 7.110924 5.798655 48 H 7.825974 8.926856 8.916377 7.805776 6.523902 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535152 5.465438 6.248013 7.018887 7.073660 33 H 3.043406 3.535442 3.903478 3.882123 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969541 5.021416 4.065670 36 H 7.287438 8.326981 9.605652 10.008370 9.166587 37 H 8.326517 9.166678 10.530576 11.147751 10.474240 38 H 10.060925 10.677052 12.063179 12.864129 12.365049 39 H 8.193318 8.272433 9.574423 10.688380 10.633584 40 H 5.932057 6.200067 7.551031 8.542397 8.354868 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989534 4.916491 4.968063 4.034076 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347717 3.694720 4.801081 5.517403 5.290668 47 H 4.007778 4.731275 5.657182 5.990696 5.435998 48 H 2.667943 3.178246 3.939112 4.281687 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378839 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961674 4.921671 0.000000 35 H 2.796334 7.125309 4.721913 3.516439 0.000000 36 H 7.805332 8.858836 8.519198 5.287652 5.201736 37 H 9.092680 8.513505 9.254305 5.685277 6.805137 38 H 11.009531 9.271926 10.903606 7.066633 8.938738 39 H 9.468715 7.461871 9.518681 5.038177 8.088740 40 H 7.144397 6.516381 7.579692 2.784600 5.628427 41 H 3.371822 5.125744 4.123391 3.185477 4.516187 42 H 3.388289 7.777623 4.644127 6.937029 6.028221 43 H 2.134511 7.867170 3.943998 6.556891 4.533768 44 H 2.798987 5.164917 2.695689 3.630442 2.580867 45 H 4.098878 4.603512 3.799221 2.525208 3.094384 46 H 4.288906 7.318326 6.175771 2.625878 3.062902 47 H 4.442383 8.544993 6.759650 3.896197 2.514973 48 H 3.112255 7.776642 5.646740 3.726844 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305025 0.000000 38 H 4.709314 2.464331 0.000000 39 H 6.294091 4.960020 4.302056 0.000000 40 H 4.753309 4.298055 4.959663 2.479336 0.000000 41 H 8.258018 8.867443 10.173453 7.452329 5.538405 42 H 11.070578 12.230839 13.938203 11.673717 9.567592 43 H 9.655057 11.096137 13.091492 11.582466 9.261802 44 H 5.956372 7.008673 8.972703 8.261486 6.070579 45 H 4.828842 5.473575 7.276876 6.600873 4.538042 46 H 5.804522 6.861503 8.438861 6.353920 4.009597 47 H 5.388505 6.969303 8.867977 7.527681 5.133041 48 H 6.710691 8.105679 9.918604 8.071372 5.681031 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523203 6.480501 6.127460 4.755513 4.377111 47 H 4.896287 6.911279 6.020666 4.916136 4.848292 48 H 3.518205 5.184327 4.622904 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992638882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000017 -0.000005 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3124 1516. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000091 -0.000003007 -0.000001286 2 9 -0.000000995 -0.000001331 -0.000000283 3 9 0.000001084 0.000003009 0.000000954 4 8 0.000000454 0.000000917 0.000000195 5 7 -0.000002088 0.000000795 0.000000847 6 7 -0.000002015 0.000001349 0.000001247 7 7 -0.000003057 0.000002213 0.000001816 8 7 0.000000628 -0.000000932 -0.000000622 9 7 0.000001336 0.000001172 0.000000207 10 6 -0.000002685 0.000002330 0.000001745 11 6 -0.000002516 0.000001314 0.000001247 12 6 -0.000001502 -0.000000274 0.000000312 13 6 -0.000000095 -0.000000055 0.000000002 14 6 0.000000526 -0.000001136 -0.000000608 15 6 0.000001892 -0.000000871 -0.000000932 16 6 0.000000402 -0.000001538 -0.000000882 17 6 0.000000194 -0.000002718 -0.000001226 18 6 0.000000389 -0.000001598 -0.000000588 19 6 0.000000813 0.000000941 -0.000000304 20 6 0.000000620 -0.000000951 -0.000000655 21 6 0.000000201 -0.000001490 -0.000000637 22 6 0.000000534 -0.000000996 -0.000000535 23 6 0.000001090 0.000000085 -0.000000119 24 6 0.000001368 0.000000649 0.000000117 25 6 0.000001216 0.000000118 -0.000000275 26 6 0.000000045 0.000000409 0.000000192 27 6 0.000000517 0.000001553 0.000000499 28 6 0.000000578 0.000001927 0.000000644 29 6 0.000000139 0.000001233 0.000000495 30 6 -0.000000434 0.000000148 0.000000168 31 6 -0.000000491 -0.000000235 0.000000051 32 1 -0.000002885 0.000002992 0.000002095 33 1 -0.000002628 0.000000836 0.000001154 34 1 0.000000509 0.000000560 0.000000116 35 1 0.000000151 -0.000001779 -0.000000769 36 1 -0.000000002 -0.000003386 -0.000001436 37 1 -0.000000311 -0.000002328 -0.000000897 38 1 0.000000005 -0.000001320 -0.000000609 39 1 0.000001802 0.000001561 0.000000103 40 1 0.000001545 0.000000534 -0.000000242 41 1 0.000000901 0.000002097 0.000000617 42 1 0.000000157 0.000001594 0.000000619 43 1 -0.000000803 -0.000000430 0.000000044 44 1 -0.000001878 -0.000000922 0.000000173 45 1 -0.000001503 -0.000000595 0.000000203 46 1 0.000002333 -0.000000192 -0.000000751 47 1 0.000002361 -0.000001650 -0.000001380 48 1 0.000002009 -0.000000604 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003386 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000068 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.27D-11 DEPred=-4.26D-11 R=-2.99D-01 Trust test=-2.99D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.82624064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58891 0.41109 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 -0.00000 0.00000 0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 0.00000 0.00000 -0.00000 0.00000 2.45975 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 -0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 -0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 -0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25586 -0.00000 -0.00000 0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 0.00000 -0.00000 1.79072 A7 1.78714 0.00000 -0.00000 0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 -0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 -0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 -0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 -0.00000 -0.00000 0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 0.00000 0.00000 1.85948 A18 1.93259 -0.00000 -0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 -0.00000 0.00000 0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 -0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 -0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 0.00000 1.91752 A34 1.92429 0.00000 -0.00000 0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 -0.00000 0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10958 -0.00000 0.00000 -0.00000 0.00000 2.10958 A44 2.24737 0.00000 -0.00000 0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 -0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.01143 D80 3.11174 -0.00000 -0.00000 0.00000 -0.00000 3.11174 D81 -3.13240 0.00000 0.00000 -0.00000 0.00000 -3.13240 D82 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D83 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D84 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D85 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D86 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D87 -3.11641 -0.00000 0.00000 -0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 -0.00000 0.00000 0.01593 D89 3.13879 0.00000 -0.00000 0.00000 0.00000 3.13879 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 -0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 -0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D97 -0.00020 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 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-0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 0.00000 -3.13909 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 0.000012 0.000004 NO Predicted change in Energy=-1.592119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946513 6.664019 2 9 0 -2.012783 10.802626 2.890066 3 9 0 2.348994 9.531868 -0.058552 4 8 0 1.107088 8.410641 4.440558 5 7 0 1.134647 11.169486 5.058020 6 7 0 2.181904 10.899872 5.862973 7 7 0 2.704150 12.552661 4.414236 8 7 0 -0.482826 7.355907 6.490462 9 7 0 3.712392 4.226334 12.040528 10 6 0 3.095858 11.753455 5.441915 11 6 0 1.464709 12.150906 4.199226 12 6 0 -0.086666 10.392496 5.137519 13 6 0 -0.045092 9.172600 4.181972 14 6 0 -1.330089 8.307368 4.365553 15 6 0 -1.303015 7.078766 3.446440 16 6 0 -1.462948 7.860282 5.798193 17 6 0 -2.194776 7.255450 8.035232 18 6 0 -0.875930 7.013136 7.769418 19 6 0 2.938009 4.699497 11.321375 20 6 0 0.107561 6.424890 8.696865 21 6 0 -0.142878 6.373042 10.074340 22 6 0 0.779677 5.805137 10.938679 23 6 0 1.975805 5.286773 10.428240 24 6 0 2.242404 5.340780 9.055906 25 6 0 1.310240 5.907770 8.199575 26 6 0 0.060309 9.664762 2.743498 27 6 0 1.174497 9.354243 1.964879 28 6 0 1.264611 9.844113 0.671040 29 6 0 0.284941 10.642512 0.103252 30 6 0 -0.831513 10.958379 0.871059 31 6 0 -0.921437 10.467665 2.162816 32 1 0 4.075735 11.805752 5.894751 33 1 0 0.778438 12.534930 3.456774 34 1 0 0.975857 7.977029 5.303244 35 1 0 -2.195561 8.927404 4.118239 36 1 0 -2.751330 7.050702 8.937696 37 1 0 -1.056916 6.793941 10.479190 38 1 0 0.584576 5.768118 12.004352 39 1 0 3.171438 4.937878 8.668705 40 1 0 1.505882 5.947152 7.134300 41 1 0 1.965228 8.737807 2.372437 42 1 0 0.398077 11.004599 -0.911446 43 1 0 -1.631134 11.579053 0.484339 44 1 0 -0.934609 11.038086 4.903031 45 1 0 -0.171756 10.052245 6.171084 46 1 0 -0.414815 6.478775 3.655070 47 1 0 -2.190639 6.464197 3.610622 48 1 0 -1.282558 7.385410 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827342 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661089 4.226016 4.800153 0.000000 5 N 5.455130 3.839392 5.507789 2.827232 0.000000 6 N 5.986254 5.142279 6.079787 3.061824 1.348105 7 N 7.641728 5.256916 5.408988 4.439327 2.188829 8 N 2.555538 5.213779 7.459463 2.800428 4.383092 9 N 9.343928 12.639470 13.281389 9.058454 10.178779 10 C 7.259305 5.789147 5.978995 4.016507 2.082005 11 C 6.584661 3.952811 5.076415 3.765065 1.345234 12 C 4.072714 2.988173 5.802782 2.416310 1.449703 13 C 4.022276 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882836 2.440518 3.840072 15 C 3.723135 3.831507 5.624931 2.927586 5.027263 16 C 1.734242 4.173357 7.185162 2.958235 4.271555 17 C 1.717015 6.252064 9.557053 5.015821 5.938731 18 C 2.539576 6.281779 8.832964 4.119064 5.354375 19 C 8.188856 11.525862 12.377459 8.029353 9.183816 20 C 3.984578 7.574915 9.556917 4.801918 6.066900 21 C 4.696791 8.644741 10.902436 6.119945 7.057011 22 C 6.071796 9.876887 11.717097 7.008668 7.967709 23 C 6.755481 10.156650 11.319581 6.809226 8.009564 24 C 6.293521 9.271243 10.032443 5.658129 7.154301 25 C 4.977548 7.949401 9.077982 4.520602 6.130730 26 C 5.240607 2.369373 3.620390 2.355542 2.962331 27 C 6.417434 3.621123 2.346331 2.650267 3.586672 28 C 7.575642 4.072362 1.343759 4.035954 4.584660 29 C 7.801406 3.615453 2.349474 4.946655 5.054644 30 C 6.868292 2.344365 3.607594 4.794837 4.630442 31 C 5.548467 1.353561 4.062746 3.678909 3.619702 32 H 8.064175 6.863268 6.602575 4.738599 3.123292 33 H 6.733440 3.333610 4.882882 4.252717 2.134318 34 H 4.167511 4.768584 5.749077 0.974407 3.205795 35 H 2.834128 2.249060 6.201931 3.358337 4.123155 36 H 2.452945 7.155153 10.634940 6.079562 6.864188 37 H 4.417867 8.635858 11.407913 6.615264 7.303247 38 H 6.771313 10.731391 12.759021 8.029130 8.816397 39 H 7.120632 9.729547 9.896776 5.847978 7.484550 40 H 4.918389 7.346438 8.080727 3.672065 5.632186 41 H 6.582734 4.511761 2.586023 2.262866 3.716892 42 H 8.833865 4.506055 2.588907 5.989596 6.016997 43 H 7.290950 2.556563 4.508561 5.760934 5.360583 44 H 4.095575 2.295632 6.137430 3.359446 2.079209 45 H 3.531116 3.836343 6.740425 2.706478 2.047883 46 H 4.207358 4.672731 5.545359 2.581721 5.135354 47 H 3.480979 4.401454 6.594066 3.918219 5.940726 48 H 4.619063 3.528804 4.881744 3.306426 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478194 6.440014 0.000000 9 N 9.221751 11.335987 7.628717 0.000000 10 C 1.319548 1.359518 5.765836 10.028926 0.000000 11 C 2.201706 1.320548 5.659918 11.372640 2.088753 12 C 2.435185 3.602513 3.347876 10.005295 3.474669 13 C 3.281577 4.363151 2.970036 10.017043 4.256036 14 C 4.614915 5.856617 2.477574 10.049214 5.711662 15 C 5.708340 6.852556 3.164741 10.351282 6.721958 16 C 4.746394 6.426388 1.301641 8.885745 6.005534 17 C 6.095560 8.072888 2.308068 7.753230 7.412702 18 C 5.300151 7.400037 1.381214 6.860127 6.607798 19 C 8.295210 10.461140 6.488170 1.157900 9.184296 20 C 5.688524 7.914086 2.466488 5.385957 6.922299 21 C 6.605484 8.850426 3.731725 4.830875 7.803693 22 C 7.327029 9.581285 4.877031 3.508206 8.423871 23 C 7.238164 9.460014 5.082547 2.596100 8.242326 24 C 6.411083 8.588919 4.250778 3.508679 7.410244 25 C 5.580376 7.773439 2.869365 4.832234 6.705606 26 C 3.969608 4.256902 4.434586 11.373170 4.567127 27 C 4.312653 4.309183 5.217372 11.586849 4.640865 28 C 5.377009 4.839424 6.565850 12.915740 5.455301 29 C 6.069521 5.299605 7.224105 13.979031 6.134881 30 C 5.831236 5.253261 6.684091 13.810306 6.078578 31 C 4.848576 4.749839 5.348265 12.569638 5.342696 32 H 2.099577 2.151986 6.398162 9.764742 1.080719 33 H 3.230004 2.150677 6.133216 12.301288 3.149908 34 H 3.211052 4.971291 1.980666 8.182135 4.333016 35 H 5.108516 6.102234 3.321221 10.943795 6.143110 36 H 6.971860 8.971928 3.350852 7.706122 8.278042 37 H 6.975535 9.170177 4.068825 5.637081 8.198564 38 H 8.161059 10.398676 5.836386 3.487354 9.230188 39 H 6.663084 8.735204 4.893388 3.488283 7.541219 40 H 5.157782 7.243434 2.520730 5.648095 6.253427 41 H 4.111608 4.389539 4.986055 10.811011 4.449062 42 H 7.006123 6.006442 8.299228 14.989436 6.942910 43 H 6.627990 5.931836 7.431493 14.702423 6.852184 44 H 3.263931 3.971577 4.035156 10.905891 4.128779 45 H 2.520540 4.196359 2.732948 9.136642 3.755410 46 H 5.582462 6.869960 2.968742 9.613700 6.583304 47 H 6.623250 7.853288 3.464859 10.531720 7.699152 48 H 6.029770 6.830699 4.169711 11.309397 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339177 1.550144 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826971 3.914085 2.550983 1.534589 0.000000 16 C 5.434825 2.956815 2.518862 1.506650 2.483362 17 C 7.216111 4.762555 4.810844 3.914174 4.677977 18 C 6.679936 4.355446 4.268881 3.669822 4.344520 19 C 10.412450 8.933027 8.937484 8.922828 9.255367 20 C 7.406610 5.333720 5.287483 4.936682 5.475787 21 C 8.395536 6.366426 6.524346 6.143398 6.765577 22 C 9.282148 7.446333 7.594283 7.342905 7.879936 23 C 9.283219 7.636356 7.628863 7.537182 7.918803 24 C 8.400593 6.804275 6.608382 6.600209 6.859789 25 C 7.416428 5.607165 5.351372 5.237283 5.549111 26 C 3.205058 2.506499 1.523988 2.531164 3.006685 27 C 3.591358 3.568494 2.536906 3.623829 3.675715 28 C 4.220123 4.698523 3.806954 4.769013 4.684303 29 C 4.521516 5.054151 4.348047 5.121370 5.137975 30 C 4.215620 4.367803 3.843124 4.414513 4.680416 31 C 3.560051 3.090526 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181536 6.618162 7.567666 33 H 1.081516 2.857154 3.536860 4.810826 5.839715 34 H 4.345006 2.644031 1.931056 2.511131 3.073737 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138806 5.719210 5.868823 4.950113 5.679110 37 H 8.630968 6.513404 6.807111 6.304097 7.042816 38 H 10.120998 8.305951 8.554333 8.274357 8.861075 39 H 8.655457 7.268932 6.957709 7.080560 7.202512 40 H 6.863156 5.126834 4.639534 4.612951 4.771873 41 H 3.903450 3.820202 2.739498 3.875165 3.819334 42 H 5.345156 6.099149 5.430978 6.173195 6.107130 43 H 4.869461 5.044342 4.688180 5.085113 5.397618 44 H 2.736867 1.091228 2.188882 2.811068 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000149 4.197922 2.769659 2.164778 1.091979 47 H 6.785771 4.710589 3.502179 2.169734 1.092029 48 H 5.787995 4.239838 2.811933 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535418 1.474261 4.228057 0.000000 21 C 4.715920 3.024383 2.501949 3.721251 1.401016 22 C 5.973071 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758775 2.487209 3.722256 1.400410 26 C 3.861039 6.236397 5.759127 10.320610 6.778022 27 C 4.886955 7.253007 6.586175 10.598144 7.418834 28 C 6.137008 8.538142 7.936203 11.945585 8.800211 29 C 6.574821 8.974268 8.560963 12.969367 9.574444 30 C 5.854362 8.178969 7.946966 12.751157 9.092723 31 C 4.506401 6.813589 6.585578 11.491140 7.752204 32 H 6.800961 8.037799 7.141605 9.013409 7.249270 33 H 5.688444 7.594418 7.199031 11.309718 8.077204 34 H 2.491260 4.247040 3.231133 7.128125 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703575 36 H 3.488815 1.079868 2.209844 6.601414 2.936477 37 H 4.818058 2.735077 2.724640 4.588616 2.160761 38 H 6.861918 5.068616 4.649495 2.673397 3.405637 39 H 6.185290 5.879514 4.636442 2.673570 3.405780 40 H 3.776136 4.027182 2.685652 4.597742 2.150615 41 H 4.925266 7.181244 6.338302 9.865989 6.985621 42 H 7.639986 10.041018 9.639101 13.994552 10.647900 43 H 6.488034 8.719358 8.630777 13.625223 9.850585 44 H 3.343485 5.070210 4.941643 9.816823 6.063074 45 H 2.571172 3.922973 3.505241 8.052829 4.428915 46 H 2.756831 4.791378 4.174450 8.554501 5.069070 47 H 2.695191 4.494805 4.396065 9.427243 5.581500 48 H 3.437664 5.711777 5.399369 10.229817 6.521300 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038530 9.087089 9.049375 7.956435 6.741372 27 C 8.739931 9.658215 9.424165 8.217723 7.125169 28 C 10.121829 11.044134 10.792502 9.567762 8.495630 29 C 10.855137 11.876507 11.753652 10.587258 9.435013 30 C 10.305334 11.424045 11.462454 10.392213 9.154393 31 C 8.942277 10.082099 10.176094 9.154754 7.887680 32 H 8.048603 8.503681 8.213362 7.426296 6.909875 33 H 9.088997 10.063251 10.127725 9.233053 8.166776 34 H 5.156326 6.042659 5.873922 4.757775 3.575245 35 H 6.798045 8.069634 8.394677 7.545857 6.169776 36 H 2.924928 4.245394 5.261081 5.279695 4.283394 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327997 9.131625 8.763887 7.502357 6.511041 42 H 11.934465 12.946253 12.797314 11.611567 10.479523 43 H 11.012973 12.183732 12.307882 11.286811 10.016985 44 H 7.009416 8.170163 8.489761 7.732986 6.498207 45 H 5.364026 6.455471 6.741300 6.028952 4.846417 46 H 6.425897 7.411582 7.280918 6.125754 4.894322 47 H 6.780950 7.934580 8.076231 7.110911 5.798643 48 H 7.825972 8.926852 8.916370 7.805767 6.523894 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535149 5.465434 6.248008 7.018882 7.073656 33 H 3.043408 3.535446 3.903483 3.882125 3.429778 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742729 4.021995 4.969541 5.021415 4.065669 36 H 7.287435 8.326979 9.605651 10.008368 9.166584 37 H 8.326508 9.166670 10.530567 11.147742 10.474231 38 H 10.060920 10.677046 12.063173 12.864123 12.365044 39 H 8.193329 8.272445 9.574434 10.688391 10.633594 40 H 5.932070 6.200081 7.551043 8.542408 8.354879 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989535 4.916492 4.968064 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347719 3.694722 4.801084 5.517406 5.290671 47 H 4.007779 4.731276 5.657184 5.990697 5.436000 48 H 2.667944 3.178246 3.939113 4.281689 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378835 0.000000 33 H 2.972791 4.165044 0.000000 34 H 4.434555 4.961677 4.921675 0.000000 35 H 2.796333 7.125310 4.721912 3.516439 0.000000 36 H 7.805328 8.858827 8.519186 5.287650 5.201735 37 H 9.092672 8.513486 9.254286 5.685269 6.805136 38 H 11.009525 9.271916 10.903596 7.066628 8.938737 39 H 9.468726 7.461922 9.518712 5.038188 8.088741 40 H 7.144408 6.516427 7.579722 2.784617 5.628429 41 H 3.371822 5.125741 4.123397 3.185477 4.516187 42 H 3.388289 7.777617 4.644129 6.937029 6.028220 43 H 2.134511 7.867166 3.943997 6.556891 4.533767 44 H 2.798988 5.164917 2.695688 3.630443 2.580867 45 H 4.098879 4.603512 3.799220 2.525209 3.094386 46 H 4.288908 7.318326 6.175774 2.625873 3.062902 47 H 4.442384 8.544992 6.759651 3.896194 2.514973 48 H 3.112257 7.776640 5.646742 3.726840 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305031 0.000000 38 H 4.709317 2.464331 0.000000 39 H 6.294089 4.960020 4.302056 0.000000 40 H 4.753305 4.298055 4.959663 2.479336 0.000000 41 H 8.258018 8.867435 10.173447 7.452341 5.538419 42 H 11.070576 12.230831 13.938197 11.673728 9.567603 43 H 9.655052 11.096128 13.091487 11.582476 9.261812 44 H 5.956360 7.008657 8.972694 8.261504 6.070598 45 H 4.828830 5.473558 7.276867 6.600894 4.538066 46 H 5.804527 6.861503 8.438857 6.353904 4.009581 47 H 5.388514 6.969310 8.867979 7.527664 5.133022 48 H 6.710696 8.105680 9.918602 8.071361 5.681020 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965343 4.505844 0.000000 45 H 4.552380 7.168955 6.066300 1.778141 0.000000 46 H 3.523205 6.480505 6.127463 4.755513 4.377109 47 H 4.896288 6.911280 6.020667 4.916135 4.848292 48 H 3.518204 5.184329 4.622907 4.442628 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992425135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000000 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2257 855. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2400 2230. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000030 -0.000003004 -0.000001270 2 9 -0.000001016 -0.000001321 -0.000000279 3 9 0.000001102 0.000002991 0.000000944 4 8 0.000000436 0.000000913 0.000000189 5 7 -0.000001984 0.000000734 0.000000969 6 7 -0.000002201 0.000001466 0.000001160 7 7 -0.000002884 0.000002216 0.000001765 8 7 0.000000534 -0.000000867 -0.000000566 9 7 0.000001274 0.000001224 0.000000138 10 6 -0.000002702 0.000002312 0.000001780 11 6 -0.000002633 0.000001178 0.000001286 12 6 -0.000001436 -0.000000197 0.000000343 13 6 -0.000000076 -0.000000036 -0.000000013 14 6 0.000000520 -0.000001124 -0.000000656 15 6 0.000001902 -0.000000867 -0.000000926 16 6 0.000000616 -0.000001662 -0.000000719 17 6 0.000000167 -0.000002750 -0.000001209 18 6 0.000000452 -0.000001539 -0.000000838 19 6 0.000001123 0.000000739 -0.000000008 20 6 0.000000639 -0.000000974 -0.000000625 21 6 0.000000165 -0.000001547 -0.000000609 22 6 0.000000332 -0.000000977 -0.000000520 23 6 0.000000982 0.000000157 -0.000000223 24 6 0.000001406 0.000000737 -0.000000040 25 6 0.000001224 0.000000183 -0.000000315 26 6 -0.000000012 0.000000424 0.000000222 27 6 0.000000515 0.000001539 0.000000523 28 6 0.000000573 0.000001943 0.000000623 29 6 0.000000101 0.000001242 0.000000500 30 6 -0.000000439 0.000000138 0.000000215 31 6 -0.000000419 -0.000000233 -0.000000012 32 1 -0.000002866 0.000003005 0.000002097 33 1 -0.000002641 0.000000848 0.000001096 34 1 0.000000510 0.000000561 0.000000108 35 1 0.000000132 -0.000001764 -0.000000776 36 1 -0.000000007 -0.000003392 -0.000001435 37 1 -0.000000335 -0.000002395 -0.000000913 38 1 -0.000000017 -0.000001392 -0.000000587 39 1 0.000001860 0.000001615 0.000000116 40 1 0.000001565 0.000000594 -0.000000202 41 1 0.000000912 0.000002086 0.000000617 42 1 0.000000159 0.000001588 0.000000619 43 1 -0.000000790 -0.000000437 0.000000047 44 1 -0.000001888 -0.000000924 0.000000170 45 1 -0.000001506 -0.000000588 0.000000176 46 1 0.000002328 -0.000000187 -0.000000750 47 1 0.000002350 -0.000001656 -0.000001377 48 1 0.000002004 -0.000000600 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001286 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 0.000000050 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= -4.27D-11 DEPred=-1.59D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.65869087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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 0.000257 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.937288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963128 7.946496 6.664019 2 9 0 -2.012782 10.802638 2.890064 3 9 0 2.348984 9.531843 -0.058555 4 8 0 1.107078 8.410638 4.440558 5 7 0 1.134662 11.169477 5.058021 6 7 0 2.181908 10.899861 5.862986 7 7 0 2.704189 12.552622 4.414230 8 7 0 -0.482831 7.355921 6.490467 9 7 0 3.712409 4.226363 12.040526 10 6 0 3.095877 11.753427 5.441925 11 6 0 1.464744 12.150882 4.199216 12 6 0 -0.086660 10.392503 5.137518 13 6 0 -0.045098 9.172603 4.181973 14 6 0 -1.330101 8.307381 4.365560 15 6 0 -1.303044 7.078783 3.446441 16 6 0 -1.462955 7.860290 5.798198 17 6 0 -2.194785 7.255432 8.035230 18 6 0 -0.875935 7.013136 7.769420 19 6 0 2.938022 4.699521 11.321374 20 6 0 0.107561 6.424895 8.696865 21 6 0 -0.142907 6.372982 10.074333 22 6 0 0.779652 5.805084 10.938671 23 6 0 1.975814 5.286791 10.428240 24 6 0 2.242442 5.340861 9.055913 25 6 0 1.310273 5.907844 8.199583 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174488 9.354232 1.964878 28 6 0 1.264604 9.844097 0.671037 29 6 0 0.284938 10.642501 0.103248 30 6 0 -0.831513 10.958378 0.871056 31 6 0 -0.921438 10.467669 2.162814 32 1 0 4.075750 11.805717 5.894770 33 1 0 0.778485 12.534904 3.456752 34 1 0 0.975848 7.977032 5.303247 35 1 0 -2.195570 8.927426 4.118254 36 1 0 -2.751341 7.050673 8.937690 37 1 0 -1.056973 6.793824 10.479179 38 1 0 0.584528 5.768015 12.004337 39 1 0 3.171501 4.938014 8.668718 40 1 0 1.505939 5.947275 7.134314 41 1 0 1.965216 8.737792 2.372437 42 1 0 0.398076 11.004584 -0.911451 43 1 0 -1.631130 11.579056 0.484335 44 1 0 -0.934597 11.038100 4.903028 45 1 0 -0.171756 10.052253 6.171083 46 1 0 -0.414843 6.478787 3.655059 47 1 0 -2.190668 6.464216 3.610632 48 1 0 -1.282599 7.385429 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827364 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226017 4.800150 0.000000 5 N 5.455155 3.839402 5.507792 2.827227 0.000000 6 N 5.986269 5.142290 6.079806 3.061829 1.348105 7 N 7.641755 5.256933 5.408982 4.439312 2.188829 8 N 2.555538 5.213781 7.459457 2.800423 4.383080 9 N 9.343929 12.639469 13.281370 9.058445 10.178752 10 C 7.259324 5.789162 5.979010 4.016503 2.082005 11 C 6.584692 3.952826 5.076402 3.765049 1.345234 12 C 4.072741 2.988178 5.802782 2.416310 1.449702 13 C 4.022287 2.863184 4.882905 1.405335 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840072 15 C 3.723119 3.831499 5.624928 2.927592 5.027263 16 C 1.734242 4.173364 7.185160 2.958233 4.271557 17 C 1.717015 6.252082 9.557052 5.015822 5.938749 18 C 2.539577 6.281788 8.832959 4.119063 5.354377 19 C 8.188857 11.525862 12.377442 8.029345 9.183792 20 C 3.984578 7.574921 9.556908 4.801913 6.066892 21 C 4.696790 8.644768 10.902447 6.119962 7.057049 22 C 6.071795 9.876908 11.717103 7.008680 7.967734 23 C 6.755482 10.156651 11.319566 6.809219 8.009543 24 C 6.293524 9.271226 10.032407 5.658099 7.154235 25 C 4.977551 7.949383 9.077947 4.520568 6.130663 26 C 5.240617 2.369373 3.620390 2.355542 2.962335 27 C 6.417439 3.621123 2.346331 2.650265 3.586674 28 C 7.575649 4.072363 1.343758 4.035952 4.584664 29 C 7.801416 3.615453 2.349474 4.946653 5.054652 30 C 6.868307 2.344364 3.607595 4.794837 4.630452 31 C 5.548483 1.353561 4.062746 3.678909 3.619710 32 H 8.064189 6.863283 6.602598 4.738598 3.123292 33 H 6.733477 3.333625 4.882851 4.252695 2.134318 34 H 4.167513 4.768586 5.749075 0.974407 3.205786 35 H 2.834130 2.249063 6.201937 3.358338 4.123154 36 H 2.452943 7.155172 10.634939 6.079564 6.864211 37 H 4.417864 8.635904 11.407941 6.615297 7.303325 38 H 6.771310 10.731423 12.759039 8.029152 8.816448 39 H 7.120636 9.729514 9.896721 5.847931 7.484449 40 H 4.918396 7.346401 8.080669 3.671998 5.632072 41 H 6.582735 4.511761 2.586023 2.262864 3.716890 42 H 8.833875 4.506055 2.588907 5.989594 6.017004 43 H 7.290968 2.556563 4.508561 5.760934 5.360594 44 H 4.095613 2.295638 6.137428 3.359446 2.079210 45 H 3.531141 3.836345 6.740426 2.706480 2.047883 46 H 4.207347 4.672720 5.545342 2.581724 5.135352 47 H 3.480951 4.401450 6.594066 3.918222 5.940726 48 H 4.619046 3.528787 4.881749 3.306440 5.218854 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478178 6.439996 0.000000 9 N 9.221714 11.335938 7.628717 0.000000 10 C 1.319548 1.359518 5.765817 10.028875 0.000000 11 C 2.201706 1.320548 5.659905 11.372605 2.088753 12 C 2.435184 3.602513 3.347872 10.005285 3.474669 13 C 3.281582 4.363147 2.970032 10.017036 4.256037 14 C 4.614916 5.856614 2.477575 10.049215 5.711661 15 C 5.708347 6.852550 3.164751 10.351297 6.721961 16 C 4.746391 6.426386 1.301641 8.885746 6.005531 17 C 6.095569 8.072906 2.308068 7.753232 7.412712 18 C 5.300144 7.400033 1.381214 6.860127 6.607789 19 C 8.295175 10.461095 6.488170 1.157901 9.184249 20 C 5.688507 7.914068 2.466488 5.385958 6.922277 21 C 6.605516 8.850462 3.731730 4.830875 7.803724 22 C 7.327049 9.581307 4.877035 3.508206 8.423888 23 C 7.238133 9.459976 5.082547 2.596100 8.242285 24 C 6.411000 8.588826 4.250775 3.508679 7.410146 25 C 5.580293 7.773350 2.869360 4.832233 6.705512 26 C 3.969621 4.256902 4.434583 11.373161 4.567137 27 C 4.312669 4.309177 5.217366 11.586836 4.640876 28 C 5.377028 4.839423 6.565845 12.915726 5.455317 29 C 6.069540 5.299613 7.224102 13.979019 6.134900 30 C 5.831252 5.253274 6.684090 13.810297 6.078597 31 C 4.848590 4.749850 5.348265 12.569632 5.342711 32 H 2.099577 2.151986 6.398140 9.764679 1.080719 33 H 3.230004 2.150677 6.133205 12.301257 3.149908 34 H 3.211047 4.971272 1.980660 8.182128 4.333003 35 H 5.108513 6.102236 3.321219 10.943793 6.143110 36 H 6.971872 8.971953 3.350853 7.706127 8.278057 37 H 6.975610 9.170262 4.068834 5.637080 8.198643 38 H 8.161107 10.398730 5.836391 3.487355 9.230238 39 H 6.662961 8.735062 4.893382 3.488283 7.541072 40 H 5.157647 7.243292 2.520720 5.648094 6.253278 41 H 4.111622 4.389525 4.986048 10.810995 4.449068 42 H 7.006142 6.006452 8.299225 14.989423 6.942931 43 H 6.628006 5.931855 7.431493 14.702417 6.852205 44 H 3.263929 3.971581 4.035158 10.905884 4.128780 45 H 2.520535 4.196359 2.732943 9.136635 3.755408 46 H 5.582469 6.869947 2.968758 9.613723 6.583302 47 H 6.623252 7.853284 3.464866 10.531734 7.699152 48 H 6.029784 6.830699 4.169721 11.309416 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339171 1.550145 0.000000 14 C 4.755137 2.547508 1.559983 0.000000 15 C 5.826964 3.914086 2.550984 1.534590 0.000000 16 C 5.434827 2.956821 2.518863 1.506650 2.483362 17 C 7.216134 4.762577 4.810851 3.914174 4.677968 18 C 6.679938 4.355454 4.268883 3.669823 4.344522 19 C 10.412419 8.933019 8.937478 8.922829 9.255382 20 C 7.406600 5.333722 5.287481 4.936683 5.475794 21 C 8.395574 6.366463 6.524366 6.143405 6.765576 22 C 9.282174 7.446360 7.594298 7.342911 7.879939 23 C 9.283193 7.636349 7.628858 7.537183 7.918816 24 C 8.400518 6.804235 6.608356 6.600206 6.859811 25 C 7.416355 5.607123 5.351343 5.237279 5.549133 26 C 3.205053 2.506500 1.523989 2.531164 3.006682 27 C 3.591346 3.568494 2.536906 3.623829 3.675713 28 C 4.220114 4.698523 3.806954 4.769014 4.684299 29 C 4.521516 5.054152 4.348048 5.121370 5.137968 30 C 4.215628 4.367805 3.843125 4.414513 4.680407 31 C 3.560057 3.090529 2.553854 3.112224 3.643882 32 H 3.132314 4.460523 5.181539 6.618162 7.567671 33 H 1.081516 2.857155 3.536849 4.810823 5.839703 34 H 4.344989 2.644029 1.931056 2.511133 3.073748 35 H 4.878024 2.762761 2.165341 1.093001 2.159957 36 H 8.138835 5.719235 5.868831 4.950112 5.679099 37 H 8.631052 6.513473 6.807149 6.304110 7.042808 38 H 10.121052 8.305997 8.554358 8.274365 8.861074 39 H 8.655341 7.268867 6.957667 7.080553 7.202542 40 H 6.863034 5.126755 4.639480 4.612941 4.771907 41 H 3.903431 3.820201 2.739497 3.875165 3.819335 42 H 5.345157 6.099151 5.430978 6.173195 6.107123 43 H 4.869473 5.044345 4.688181 5.085113 5.397608 44 H 2.736873 1.091228 2.188883 2.811072 4.234808 45 H 3.312195 1.091452 2.178619 2.765186 4.188676 46 H 6.000134 4.197923 2.769656 2.164778 1.091979 47 H 6.785767 4.710591 3.502179 2.169735 1.092029 48 H 5.787991 4.239839 2.811938 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236404 5.759128 10.320603 6.778020 27 C 4.886954 7.253009 6.586173 10.598132 7.418828 28 C 6.137007 8.538144 7.936202 11.945572 8.800206 29 C 6.574822 8.974274 8.560964 12.969357 9.574441 30 C 5.854366 8.178980 7.946970 12.751150 9.092723 31 C 4.506405 6.813600 6.585583 11.491135 7.752205 32 H 6.800954 8.037803 7.141592 9.013351 7.249242 33 H 5.688448 7.594447 7.199037 11.309691 8.077198 34 H 2.491258 4.247040 3.231130 7.128118 3.831409 35 H 2.120782 4.258904 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209845 6.601418 2.936480 37 H 4.818065 2.735066 2.724641 4.588615 2.160761 38 H 6.861922 5.068610 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776131 4.027193 2.685654 4.597741 2.150616 41 H 4.925262 7.181241 6.338296 9.865975 6.985611 42 H 7.639988 10.041024 9.639102 13.994540 10.647896 43 H 6.488039 8.719372 8.630783 13.625218 9.850588 44 H 3.343497 5.070241 4.941658 9.816819 6.063081 45 H 2.571175 3.922997 3.505251 8.052823 4.428919 46 H 2.756834 4.791374 4.174458 8.554523 5.069085 47 H 2.695187 4.494786 4.396061 9.427255 5.581502 48 H 3.437663 5.711768 5.399373 10.229835 6.521309 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038548 9.087103 9.049369 7.956408 6.741344 27 C 8.739945 9.658225 9.424155 8.217691 7.125137 28 C 10.121843 11.044144 10.792492 9.567730 8.495598 29 C 10.855154 11.876520 11.753644 10.587228 9.434984 30 C 10.305355 11.424061 11.462450 10.392188 9.154368 31 C 8.942299 10.082116 10.176091 9.154731 7.887656 32 H 8.048629 8.503693 8.213311 7.426184 6.909771 33 H 9.089038 10.063279 10.127704 9.232985 8.166711 34 H 5.156341 6.042669 5.873915 4.757747 3.575212 35 H 6.798050 8.069637 8.394676 7.545851 6.169769 36 H 2.924919 4.245389 5.261085 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328007 9.131632 8.763873 7.502322 6.511005 42 H 11.934482 12.946265 12.797305 11.611537 10.479494 43 H 11.012996 12.183750 12.307879 11.286788 10.016963 44 H 7.009457 8.170195 8.489759 7.732953 6.498172 45 H 5.364068 6.455503 6.741296 6.028914 4.846374 46 H 6.425902 7.411592 7.280939 6.125786 4.894354 47 H 6.780935 7.934570 8.076241 7.110940 5.798673 48 H 7.825975 8.926859 8.916386 7.805791 6.523915 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535162 5.465450 6.248030 7.018906 7.073678 33 H 3.043392 3.535418 3.903456 3.882109 3.429775 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742733 4.021999 4.969547 5.021421 4.065675 36 H 7.287443 8.326982 9.605654 10.008375 9.166596 37 H 8.326546 9.166702 10.530600 11.147779 10.474272 38 H 10.060944 10.677067 12.063194 12.864148 12.365072 39 H 8.193285 8.272395 9.574383 10.688343 10.633552 40 H 5.932018 6.200024 7.550988 8.542358 8.354833 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989533 4.916491 4.968063 4.034078 45 H 3.457216 4.471215 5.688318 6.113557 5.417253 46 H 3.347707 3.694708 4.801067 5.517388 5.290654 47 H 4.007778 4.731276 5.657183 5.990695 5.435998 48 H 2.667944 3.178252 3.939115 4.281683 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378852 0.000000 33 H 2.972790 4.165045 0.000000 34 H 4.434556 4.961666 4.921656 0.000000 35 H 2.796338 7.125308 4.721915 3.516439 0.000000 36 H 7.805341 8.858836 8.519222 5.287651 5.201735 37 H 9.092713 8.513562 9.254371 5.685298 6.805147 38 H 11.009554 9.271963 10.903652 7.066647 8.938743 39 H 9.468686 7.461756 9.518605 5.038146 8.088731 40 H 7.144364 6.516268 7.579611 2.784550 5.628417 41 H 3.371822 5.125753 4.123364 3.185475 4.516190 42 H 3.388288 7.777644 4.644114 6.937028 6.028227 43 H 2.134511 7.867189 3.944003 6.556891 4.533774 44 H 2.798989 5.164916 2.695697 3.630443 2.580866 45 H 4.098880 4.603509 3.799224 2.525208 3.094376 46 H 4.288894 7.318327 6.175752 2.625886 3.062902 47 H 4.442382 8.544993 6.759645 3.896200 2.514976 48 H 3.112246 7.776654 5.646728 3.726857 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305004 0.000000 38 H 4.709306 2.464329 0.000000 39 H 6.294103 4.960020 4.302057 0.000000 40 H 4.753323 4.298056 4.959663 2.479334 0.000000 41 H 8.258015 8.867463 10.173464 7.452287 5.538357 42 H 11.070583 12.230868 13.938221 11.673679 9.567553 43 H 9.655068 11.096171 13.091516 11.582436 9.261770 44 H 5.956394 7.008731 8.972744 8.261447 6.070532 45 H 4.828857 5.473633 7.276917 6.600832 4.537986 46 H 5.804521 6.861501 8.438862 6.353945 4.009629 47 H 5.388490 6.969278 8.867959 7.527707 5.133075 48 H 6.710683 8.105676 9.918605 8.071391 5.681051 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965342 4.505846 0.000000 45 H 4.552380 7.168956 6.066301 1.778140 0.000000 46 H 3.523194 6.480485 6.127446 4.755513 4.377114 47 H 4.896288 6.911279 6.020665 4.916139 4.848290 48 H 3.518217 5.184323 4.622891 4.442626 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993185299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000021 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2260 858. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000172 -0.000002995 -0.000001418 2 9 -0.000000838 -0.000001375 -0.000000225 3 9 0.000001270 0.000002972 0.000000801 4 8 0.000000495 0.000000670 0.000000306 5 7 -0.000001869 0.000001139 0.000000856 6 7 -0.000002094 0.000001406 0.000001315 7 7 -0.000003071 0.000002524 0.000002022 8 7 0.000000469 -0.000000925 -0.000000370 9 7 0.000001164 0.000001269 0.000000066 10 6 -0.000002689 0.000002005 0.000001585 11 6 -0.000002668 0.000000895 0.000001185 12 6 -0.000001602 -0.000000725 0.000000246 13 6 -0.000000270 0.000000461 -0.000000093 14 6 0.000000732 -0.000001170 -0.000000627 15 6 0.000002043 -0.000000752 -0.000000794 16 6 0.000000374 -0.000001609 -0.000000849 17 6 0.000000139 -0.000002763 -0.000001189 18 6 0.000000529 -0.000001606 -0.000000801 19 6 0.000001356 0.000000640 0.000000143 20 6 0.000000684 -0.000000996 -0.000000480 21 6 0.000000178 -0.000001491 -0.000000922 22 6 0.000000610 -0.000001065 -0.000000580 23 6 0.000000721 0.000000273 -0.000000230 24 6 0.000001353 0.000000697 0.000000034 25 6 0.000001055 0.000000200 -0.000000239 26 6 -0.000000120 0.000000390 0.000000172 27 6 0.000000696 0.000001527 0.000000349 28 6 0.000000234 0.000001953 0.000001027 29 6 0.000000251 0.000001256 0.000000295 30 6 -0.000000346 0.000000113 0.000000184 31 6 -0.000000613 -0.000000249 0.000000280 32 1 -0.000002865 0.000003052 0.000002083 33 1 -0.000002574 0.000000861 0.000001106 34 1 0.000000481 0.000000587 0.000000055 35 1 0.000000083 -0.000001701 -0.000000852 36 1 0.000000081 -0.000003407 -0.000001418 37 1 -0.000000331 -0.000002320 -0.000000925 38 1 0.000000040 -0.000001379 -0.000000580 39 1 0.000001835 0.000001582 0.000000158 40 1 0.000001510 0.000000588 -0.000000228 41 1 0.000000877 0.000002140 0.000000577 42 1 0.000000135 0.000001586 0.000000648 43 1 -0.000000812 -0.000000434 0.000000046 44 1 -0.000001941 -0.000000832 0.000000024 45 1 -0.000001466 -0.000000522 0.000000243 46 1 0.000002295 -0.000000182 -0.000000778 47 1 0.000002281 -0.000001681 -0.000001375 48 1 0.000002025 -0.000000606 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003407 RMS 0.000001291 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 0.000000073 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= -3.77D-11 DEPred=-2.94D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.28527350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.265738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946496 6.664015 2 9 0 -2.012781 10.802635 2.890070 3 9 0 2.348985 9.531858 -0.058557 4 8 0 1.107082 8.410635 4.440553 5 7 0 1.134659 11.169477 5.058019 6 7 0 2.181911 10.899859 5.862977 7 7 0 2.704173 12.552638 4.414235 8 7 0 -0.482828 7.355915 6.490465 9 7 0 3.712401 4.226359 12.040534 10 6 0 3.095873 11.753434 5.441919 11 6 0 1.464731 12.150891 4.199222 12 6 0 -0.086660 10.392497 5.137518 13 6 0 -0.045095 9.172600 4.181971 14 6 0 -1.330096 8.307375 4.365556 15 6 0 -1.303033 7.078775 3.446439 16 6 0 -1.462951 7.860284 5.798195 17 6 0 -2.194783 7.255432 8.035227 18 6 0 -0.875933 7.013133 7.769418 19 6 0 2.938016 4.699517 11.321380 20 6 0 0.107561 6.424893 8.696866 21 6 0 -0.142896 6.373009 10.074336 22 6 0 0.779662 5.805111 10.938676 23 6 0 1.975810 5.286787 10.428243 24 6 0 2.242426 5.340829 9.055913 25 6 0 1.310259 5.907813 8.199582 26 6 0 0.060306 9.664762 2.743497 27 6 0 1.174490 9.354238 1.964876 28 6 0 1.264604 9.844107 0.671036 29 6 0 0.284936 10.642511 0.103251 30 6 0 -0.831514 10.958383 0.871060 31 6 0 -0.921438 10.467670 2.162817 32 1 0 4.075748 11.805727 5.894759 33 1 0 0.778466 12.534916 3.456765 34 1 0 0.975853 7.977028 5.303242 35 1 0 -2.195565 8.927417 4.118247 36 1 0 -2.751338 7.050675 8.937688 37 1 0 -1.056950 6.793876 10.479183 38 1 0 0.584548 5.768064 12.004345 39 1 0 3.171475 4.937958 8.668717 40 1 0 1.505915 5.947222 7.134311 41 1 0 1.965220 8.737798 2.372432 42 1 0 0.398072 11.004597 -0.911448 43 1 0 -1.631133 11.579061 0.484342 44 1 0 -0.934598 11.038092 4.903029 45 1 0 -0.171752 10.052246 6.171083 46 1 0 -0.414834 6.478779 3.655063 47 1 0 -2.190659 6.464210 3.610624 48 1 0 -1.282579 7.385422 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827354 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661093 4.226016 4.800152 0.000000 5 N 5.455149 3.839395 5.507789 2.827231 0.000000 6 N 5.986268 5.142283 6.079796 3.061828 1.348105 7 N 7.641748 5.256924 5.408988 4.439323 2.188828 8 N 2.555538 5.213778 7.459463 2.800426 4.383083 9 N 9.343929 12.639466 13.281386 9.058452 10.178759 10 C 7.259321 5.789153 5.979004 4.016507 2.082005 11 C 6.584682 3.952817 5.076409 3.765059 1.345234 12 C 4.072734 2.988173 5.802781 2.416311 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440517 3.840071 15 C 3.723122 3.831503 5.624931 2.927587 5.027263 16 C 1.734242 4.173360 7.185162 2.958234 4.271556 17 C 1.717015 6.252073 9.557054 5.015824 5.938745 18 C 2.539577 6.281782 8.832965 4.119065 5.354377 19 C 8.188857 11.525859 12.377457 8.029352 9.183799 20 C 3.984578 7.574916 9.556916 4.801917 6.066894 21 C 4.696790 8.644752 10.902446 6.119957 7.057030 22 C 6.071796 9.876895 11.717106 7.008677 7.967720 23 C 6.755482 10.156648 11.319579 6.809225 8.009549 24 C 6.293523 9.271232 10.032430 5.658115 7.154260 25 C 4.977550 7.949390 9.077969 4.520585 6.130690 26 C 5.240613 2.369373 3.620390 2.355542 2.962333 27 C 6.417437 3.621123 2.346331 2.650266 3.586672 28 C 7.575646 4.072362 1.343759 4.035953 4.584661 29 C 7.801411 3.615453 2.349474 4.946654 5.054647 30 C 6.868300 2.344365 3.607594 4.794837 4.630445 31 C 5.548476 1.353561 4.062747 3.678909 3.619705 32 H 8.064188 6.863274 6.602588 4.738601 3.123291 33 H 6.733465 3.333617 4.882866 4.252708 2.134318 34 H 4.167514 4.768583 5.749077 0.974407 3.205789 35 H 2.834128 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155163 10.634942 6.079566 6.864206 37 H 4.417865 8.635878 11.407931 6.615284 7.303290 38 H 6.771312 10.731404 12.759036 8.029145 8.816423 39 H 7.120634 9.729527 9.896753 5.847954 7.484489 40 H 4.918393 7.346417 8.080701 3.672029 5.632119 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833870 4.506055 2.588908 5.989595 6.016999 43 H 7.290959 2.556564 4.508561 5.760934 5.360587 44 H 4.095602 2.295631 6.137426 3.359446 2.079209 45 H 3.531136 3.836341 6.740425 2.706481 2.047883 46 H 4.207346 4.672727 5.545355 2.581722 5.135354 47 H 3.480958 4.401451 6.594067 3.918220 5.940726 48 H 4.619051 3.528797 4.881745 3.306429 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.440003 0.000000 9 N 9.221725 11.335955 7.628718 0.000000 10 C 1.319547 1.359518 5.765823 10.028893 0.000000 11 C 2.201706 1.320549 5.659909 11.372616 2.088753 12 C 2.435184 3.602513 3.347871 10.005286 3.474669 13 C 3.281580 4.363151 2.970034 10.017040 4.256037 14 C 4.614915 5.856617 2.477575 10.049217 5.711662 15 C 5.708343 6.852555 3.164749 10.351296 6.721960 16 C 4.746392 6.426388 1.301641 8.885746 6.005533 17 C 6.095570 8.072902 2.308068 7.753231 7.412713 18 C 5.300148 7.400036 1.381214 6.860128 6.607794 19 C 8.295185 10.461111 6.488171 1.157900 9.184265 20 C 5.688513 7.914075 2.466488 5.385958 6.922286 21 C 6.605501 8.850444 3.731728 4.830875 7.803709 22 C 7.327038 9.581295 4.877033 3.508206 8.423878 23 C 7.238143 9.459989 5.082547 2.596101 8.242299 24 C 6.411032 8.588864 4.250777 3.508679 7.410185 25 C 5.580325 7.773387 2.869363 4.832234 6.705550 26 C 3.969614 4.256904 4.434585 11.373167 4.567133 27 C 4.312661 4.309183 5.217371 11.586847 4.640871 28 C 5.377018 4.839426 6.565849 12.915738 5.455309 29 C 6.069530 5.299612 7.224104 13.979029 6.134891 30 C 5.831243 5.253268 6.684091 13.810302 6.078587 31 C 4.848582 4.749846 5.348264 12.569634 5.342704 32 H 2.099577 2.151986 6.398148 9.764701 1.080719 33 H 3.230004 2.150677 6.133208 12.301267 3.149908 34 H 3.211048 4.971282 1.980663 8.182134 4.333009 35 H 5.108514 6.102236 3.321220 10.943794 6.143110 36 H 6.971873 8.971947 3.350852 7.706124 8.278056 37 H 6.975577 9.170222 4.068829 5.637080 8.198608 38 H 8.161084 10.398703 5.836389 3.487354 9.230214 39 H 6.663008 8.735121 4.893386 3.488284 7.541131 40 H 5.157701 7.243353 2.520725 5.648095 6.253340 41 H 4.111615 4.389536 4.986054 10.811009 4.449066 42 H 7.006132 6.006449 8.299228 14.989433 6.942921 43 H 6.627997 5.931846 7.431492 14.702420 6.852194 44 H 3.263930 3.971577 4.035155 10.905884 4.128779 45 H 2.520537 4.196358 2.732942 9.136634 3.755408 46 H 5.582466 6.869958 2.968753 9.613718 6.583305 47 H 6.623251 7.853288 3.464868 10.531737 7.699152 48 H 6.029774 6.830699 4.169718 11.309412 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826968 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956818 2.518863 1.506650 2.483361 17 C 7.216127 4.762570 4.810850 3.914174 4.677970 18 C 6.679937 4.355450 4.268884 3.669824 4.344522 19 C 10.412429 8.933019 8.937482 8.922831 9.255380 20 C 7.406603 5.333719 5.287483 4.936683 5.475794 21 C 8.395555 6.366445 6.524358 6.143402 6.765578 22 C 9.282160 7.446345 7.594292 7.342909 7.879940 23 C 9.283201 7.636349 7.628861 7.537184 7.918815 24 C 8.400548 6.804250 6.608369 6.600209 6.859806 25 C 7.416385 5.607139 5.351357 5.237283 5.549128 26 C 3.205056 2.506498 1.523988 2.531164 3.006684 27 C 3.591353 3.568493 2.536906 3.623829 3.675715 28 C 4.220118 4.698522 3.806953 4.769013 4.684301 29 C 4.521516 5.054150 4.348047 5.121370 5.137973 30 C 4.215623 4.367802 3.843124 4.414513 4.680412 31 C 3.560054 3.090526 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181539 6.618162 7.567670 33 H 1.081516 2.857155 3.536855 4.810825 5.839710 34 H 4.344997 2.644029 1.931056 2.511132 3.073743 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138827 5.719228 5.868830 4.950113 5.679101 37 H 8.631013 6.513441 6.807133 6.304103 7.042812 38 H 10.121025 8.305974 8.554347 8.274362 8.861077 39 H 8.655389 7.268893 6.957687 7.080558 7.202535 40 H 6.863086 5.126787 4.639505 4.612947 4.771897 41 H 3.903442 3.820202 2.739498 3.875166 3.819335 42 H 5.345156 6.099149 5.430978 6.173195 6.107128 43 H 4.869466 5.044341 4.688180 5.085113 5.397614 44 H 2.736868 1.091228 2.188881 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000144 4.197923 2.769659 2.164778 1.091979 47 H 6.785769 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455090 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236402 5.759129 10.320608 6.778022 27 C 4.886955 7.253010 6.586176 10.598142 7.418833 28 C 6.137008 8.538144 7.936204 11.945582 8.800211 29 C 6.574822 8.974272 8.560965 12.969365 9.574444 30 C 5.854364 8.178975 7.946968 12.751155 9.092724 31 C 4.506403 6.813595 6.585580 11.491138 7.752204 32 H 6.800958 8.037807 7.141599 9.013372 7.249254 33 H 5.688447 7.594437 7.199034 11.309699 8.077199 34 H 2.491259 4.247043 3.231134 7.128123 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818061 2.735071 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185289 5.879517 4.636442 2.673570 3.405780 40 H 3.776134 4.027187 2.685653 4.597742 2.150615 41 H 4.925265 7.181245 6.338302 9.865988 6.985620 42 H 7.639988 10.041022 9.639103 13.994550 10.647900 43 H 6.488036 8.719365 8.630780 13.625221 9.850586 44 H 3.343493 5.070232 4.941652 9.816818 6.063077 45 H 2.571175 3.922991 3.505247 8.052822 4.428915 46 H 2.756831 4.791372 4.174454 8.554518 5.069080 47 H 2.695189 4.494793 4.396066 9.427259 5.581507 48 H 3.437663 5.711770 5.399372 10.229831 6.521306 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038541 9.087098 9.049373 7.956422 6.741359 27 C 8.739942 9.658224 9.424164 8.217710 7.125155 28 C 10.121839 11.044143 10.792501 9.567749 8.495616 29 C 10.855148 11.876516 11.753651 10.587245 9.435000 30 C 10.305345 11.424053 11.462452 10.392201 9.154380 31 C 8.942288 10.082108 10.176093 9.154742 7.887667 32 H 8.048617 8.503686 8.213330 7.426229 6.909814 33 H 9.089018 10.063263 10.127710 9.233013 8.166738 34 H 5.156337 6.042667 5.873921 4.757761 3.575229 35 H 6.798047 8.069636 8.394677 7.545855 6.169774 36 H 2.924923 4.245391 5.261083 5.279700 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328007 9.131634 8.763885 7.502344 6.511026 42 H 11.934475 12.946262 12.797312 11.611554 10.479511 43 H 11.012984 12.183741 12.307880 11.286799 10.016974 44 H 7.009438 8.170179 8.489758 7.732965 6.498186 45 H 5.364048 6.455486 6.741294 6.028927 4.846390 46 H 6.425901 7.411590 7.280933 6.125777 4.894343 47 H 6.780946 7.934581 8.076245 7.110936 5.798667 48 H 7.825975 8.926858 8.916382 7.805784 6.523909 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465444 6.248021 7.018895 7.073667 33 H 3.043401 3.535433 3.903469 3.882117 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065671 36 H 7.287441 8.326983 9.605654 10.008373 9.166590 37 H 8.326529 9.166690 10.530587 11.147763 10.474252 38 H 10.060934 10.677060 12.063188 12.864138 12.365058 39 H 8.193307 8.272422 9.574411 10.688369 10.633573 40 H 5.932043 6.200053 7.551017 8.542384 8.354856 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989532 4.916488 4.968060 4.034073 45 H 3.457216 4.471215 5.688317 6.113555 5.417251 46 H 3.347716 3.694719 4.801080 5.517401 5.290666 47 H 4.007778 4.731276 5.657183 5.990696 5.435997 48 H 2.667942 3.178247 3.939113 4.281687 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961671 4.921665 0.000000 35 H 2.796335 7.125309 4.721914 3.516439 0.000000 36 H 7.805335 8.858840 8.519209 5.287653 5.201735 37 H 9.092693 8.513529 9.254331 5.685287 6.805140 38 H 11.009539 9.271941 10.903624 7.066641 8.938740 39 H 9.468705 7.461823 9.518650 5.038166 8.088737 40 H 7.144385 6.516334 7.579660 2.784581 5.628424 41 H 3.371823 5.125750 4.123381 3.185478 4.516189 42 H 3.388289 7.777632 4.644121 6.937029 6.028223 43 H 2.134511 7.867177 3.943999 6.556891 4.533770 44 H 2.798985 5.164916 2.695691 3.630442 2.580866 45 H 4.098878 4.603510 3.799221 2.525208 3.094381 46 H 4.288904 7.318329 6.175766 2.625881 3.062902 47 H 4.442382 8.544994 6.759648 3.896199 2.514973 48 H 3.112252 7.776646 5.646735 3.726847 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305017 0.000000 38 H 4.709311 2.464331 0.000000 39 H 6.294095 4.960019 4.302056 0.000000 40 H 4.753313 4.298054 4.959663 2.479335 0.000000 41 H 8.258020 8.867454 10.173462 7.452318 5.538390 42 H 11.070580 12.230851 13.938212 11.673706 9.567580 43 H 9.655060 11.096149 13.091501 11.582456 9.261791 44 H 5.956384 7.008697 8.972719 8.261469 6.070559 45 H 4.828851 5.473598 7.276892 6.600855 4.538018 46 H 5.804519 6.861501 8.438862 6.353933 4.009612 47 H 5.388498 6.969295 8.867973 7.527698 5.133060 48 H 6.710687 8.105678 9.918605 8.071382 5.681041 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552381 7.168954 6.066298 1.778141 0.000000 46 H 3.523204 6.480499 6.127457 4.755514 4.377112 47 H 4.896289 6.911278 6.020665 4.916136 4.848292 48 H 3.518208 5.184326 4.622901 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992485259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000015 0.000004 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1635 131. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000008 -0.000003091 -0.000001210 2 9 -0.000001092 -0.000001294 -0.000000248 3 9 0.000000982 0.000003013 0.000001036 4 8 0.000000450 0.000000967 0.000000288 5 7 -0.000002240 0.000000527 0.000000987 6 7 -0.000002141 0.000001534 0.000001268 7 7 -0.000002883 0.000001987 0.000001692 8 7 0.000000720 -0.000000916 -0.000000711 9 7 0.000001287 0.000001220 0.000000124 10 6 -0.000002660 0.000002482 0.000001729 11 6 -0.000002453 0.000001423 0.000001286 12 6 -0.000001312 -0.000000055 0.000000313 13 6 -0.000000004 -0.000000273 0.000000138 14 6 0.000000515 -0.000001039 -0.000000636 15 6 0.000001813 -0.000000942 -0.000000971 16 6 0.000000455 -0.000001544 -0.000000717 17 6 0.000000098 -0.000002675 -0.000001148 18 6 0.000000387 -0.000001535 -0.000000856 19 6 0.000001241 0.000000664 0.000000123 20 6 0.000000568 -0.000000968 -0.000000574 21 6 0.000000129 -0.000001545 -0.000000568 22 6 0.000000013 -0.000000856 -0.000000429 23 6 0.000000996 0.000000152 -0.000000239 24 6 0.000001439 0.000000799 -0.000000374 25 6 0.000001345 0.000000150 -0.000000350 26 6 0.000000021 0.000000478 0.000000165 27 6 0.000000470 0.000001531 0.000000561 28 6 0.000000745 0.000001936 0.000000381 29 6 0.000000017 0.000001255 0.000000616 30 6 -0.000000437 0.000000139 0.000000181 31 6 -0.000000358 -0.000000261 -0.000000171 32 1 -0.000002904 0.000002971 0.000002106 33 1 -0.000002667 0.000000853 0.000001097 34 1 0.000000516 0.000000578 0.000000075 35 1 0.000000154 -0.000001821 -0.000000763 36 1 -0.000000002 -0.000003409 -0.000001441 37 1 -0.000000309 -0.000002439 -0.000000902 38 1 -0.000000029 -0.000001427 -0.000000551 39 1 0.000001930 0.000001615 0.000000125 40 1 0.000001597 0.000000606 -0.000000184 41 1 0.000000909 0.000002078 0.000000651 42 1 0.000000181 0.000001584 0.000000613 43 1 -0.000000796 -0.000000436 0.000000066 44 1 -0.000001896 -0.000000958 0.000000232 45 1 -0.000001564 -0.000000637 0.000000168 46 1 0.000002350 -0.000000187 -0.000000745 47 1 0.000002402 -0.000001631 -0.000001379 48 1 0.000002009 -0.000000605 -0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003409 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000098 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= 4.23D-11 DEPred=-9.27D-12 R=-4.56D+00 Trust test=-4.56D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.23157161D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53933 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18812 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 0.00000 0.00000 2.09143 A59 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.762590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963143 7.946480 6.664022 2 9 0 -2.012781 10.802653 2.890061 3 9 0 2.348968 9.531809 -0.058561 4 8 0 1.107066 8.410637 4.440559 5 7 0 1.134680 11.169467 5.058021 6 7 0 2.181910 10.899850 5.863008 7 7 0 2.704242 12.552569 4.414223 8 7 0 -0.482836 7.355941 6.490475 9 7 0 3.712431 4.226394 12.040521 10 6 0 3.095901 11.753390 5.441941 11 6 0 1.464793 12.150848 4.199201 12 6 0 -0.086655 10.392513 5.137515 13 6 0 -0.045105 9.172609 4.181975 14 6 0 -1.330115 8.307399 4.365568 15 6 0 -1.303077 7.078802 3.446446 16 6 0 -1.462964 7.860303 5.798206 17 6 0 -2.194796 7.255413 8.035229 18 6 0 -0.875940 7.013137 7.769423 19 6 0 2.938038 4.699547 11.321371 20 6 0 0.107560 6.424902 8.696866 21 6 0 -0.142946 6.372901 10.074324 22 6 0 0.779617 5.805010 10.938660 23 6 0 1.975826 5.286811 10.428238 24 6 0 2.242492 5.340970 9.055922 25 6 0 1.310317 5.907945 8.199594 26 6 0 0.060297 9.664761 2.743496 27 6 0 1.174476 9.354219 1.964875 28 6 0 1.264593 9.844076 0.671031 29 6 0 0.284932 10.642485 0.103242 30 6 0 -0.831515 10.958375 0.871050 31 6 0 -0.921440 10.467672 2.162810 32 1 0 4.075768 11.805671 5.894799 33 1 0 0.778552 12.534868 3.456719 34 1 0 0.975835 7.977037 5.303251 35 1 0 -2.195579 8.927453 4.118271 36 1 0 -2.751354 7.050642 8.937684 37 1 0 -1.057050 6.793666 10.479165 38 1 0 0.584462 5.767871 12.004318 39 1 0 3.171586 4.938196 8.668734 40 1 0 1.506015 5.947442 7.134334 41 1 0 1.965200 8.737773 2.372436 42 1 0 0.398070 11.004562 -0.911460 43 1 0 -1.631128 11.579057 0.484328 44 1 0 -0.934581 11.038122 4.903020 45 1 0 -0.171760 10.052267 6.171080 46 1 0 -0.414876 6.478803 3.655049 47 1 0 -2.190701 6.464239 3.610648 48 1 0 -1.282646 7.385452 2.398275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827390 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661097 4.226018 4.800149 0.000000 5 N 5.455185 3.839416 5.507798 2.827220 0.000000 6 N 5.986283 5.142304 6.079838 3.061835 1.348105 7 N 7.641787 5.256956 5.408975 4.439287 2.188829 8 N 2.555538 5.213783 7.459450 2.800416 4.383065 9 N 9.343931 12.639468 13.281349 9.058434 10.178721 10 C 7.259342 5.789182 5.979035 4.016494 2.082006 11 C 6.584731 3.952847 5.076384 3.765024 1.345235 12 C 4.072774 2.988181 5.802782 2.416310 1.449702 13 C 4.022300 2.863185 4.882905 1.405335 2.479273 14 C 2.842522 2.978161 5.882836 2.440519 3.840071 15 C 3.723100 3.831488 5.624922 2.927599 5.027263 16 C 1.734243 4.173372 7.185157 2.958231 4.271557 17 C 1.717014 6.252103 9.557050 5.015824 5.938771 18 C 2.539577 6.281800 8.832954 4.119060 5.354379 19 C 8.188859 11.525862 12.377423 8.029335 9.183764 20 C 3.984579 7.574928 9.556897 4.801906 6.066883 21 C 4.696788 8.644803 10.902463 6.119984 7.057101 22 C 6.071794 9.876936 11.717114 7.008697 7.967772 23 C 6.755484 10.156653 11.319549 6.809209 8.009519 24 C 6.293528 9.271201 10.032361 5.658058 7.154149 25 C 4.977556 7.949357 9.077902 4.520522 6.130574 26 C 5.240629 2.369373 3.620390 2.355541 2.962342 27 C 6.417444 3.621123 2.346330 2.650264 3.586679 28 C 7.575656 4.072363 1.343758 4.035951 4.584673 29 C 7.801427 3.615453 2.349474 4.946653 5.054663 30 C 6.868324 2.344364 3.607595 4.794836 4.630465 31 C 5.548501 1.353561 4.062746 3.678909 3.619723 32 H 8.064200 6.863303 6.602635 4.738593 3.123292 33 H 6.733526 3.333648 4.882803 4.252663 2.134318 34 H 4.167514 4.768587 5.749073 0.974407 3.205773 35 H 2.834132 2.249065 6.201943 3.358338 4.123153 36 H 2.452941 7.155195 10.634938 6.079567 6.864238 37 H 4.417860 8.635965 11.407982 6.615343 7.303432 38 H 6.771307 10.731467 12.759066 8.029183 8.816520 39 H 7.120642 9.729469 9.896649 5.847867 7.484315 40 H 4.918405 7.346349 8.080593 3.671908 5.631919 41 H 6.582736 4.511761 2.586023 2.262862 3.716890 42 H 8.833886 4.506055 2.588908 5.989593 6.017017 43 H 7.290987 2.556563 4.508561 5.760934 5.360609 44 H 4.095661 2.295641 6.137424 3.359445 2.079211 45 H 3.531169 3.836343 6.740429 2.706483 2.047882 46 H 4.207334 4.672707 5.545321 2.581727 5.135347 47 H 3.480919 4.401446 6.594064 3.918225 5.940726 48 H 4.619027 3.528769 4.881753 3.306456 5.218859 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478155 6.439971 0.000000 9 N 9.221669 11.335875 7.628718 0.000000 10 C 1.319548 1.359518 5.765790 10.028809 0.000000 11 C 2.201706 1.320548 5.659888 11.372561 2.088753 12 C 2.435183 3.602513 3.347869 10.005277 3.474668 13 C 3.281590 4.363139 2.970028 10.017029 4.256039 14 C 4.614916 5.856610 2.477576 10.049217 5.711659 15 C 5.708355 6.852542 3.164762 10.351313 6.721962 16 C 4.746384 6.426382 1.301641 8.885747 6.005523 17 C 6.095574 8.072925 2.308068 7.753234 7.412719 18 C 5.300133 7.400026 1.381214 6.860129 6.607775 19 C 8.295132 10.461038 6.488171 1.157901 9.184188 20 C 5.688483 7.914044 2.466488 5.385959 6.922246 21 C 6.605559 8.850510 3.731738 4.830875 7.803765 22 C 7.327078 9.581337 4.877041 3.508207 8.423913 23 C 7.238094 9.459927 5.082548 2.596100 8.242230 24 C 6.410891 8.588699 4.250770 3.508679 7.410013 25 C 5.580181 7.773229 2.869352 4.832234 6.705384 26 C 3.969640 4.256902 4.434579 11.373152 4.567151 27 C 4.312695 4.309169 5.217360 11.586821 4.640893 28 C 5.377058 4.839423 6.565840 12.915710 5.455342 29 C 6.069569 5.299626 7.224098 13.979006 6.134930 30 C 5.831277 5.253295 6.684088 13.810289 6.078626 31 C 4.848610 4.749866 5.348264 12.569625 5.342733 32 H 2.099576 2.151986 6.398109 9.764597 1.080719 33 H 3.230003 2.150677 6.133192 12.301221 3.149908 34 H 3.211041 4.971243 1.980652 8.182119 4.332984 35 H 5.108510 6.102238 3.321218 10.943791 6.143109 36 H 6.971882 8.971981 3.350853 7.706133 8.278070 37 H 6.975709 9.170376 4.068848 5.637079 8.198748 38 H 8.161173 10.398805 5.836399 3.487356 9.230306 39 H 6.662798 8.734870 4.893374 3.488284 7.540874 40 H 5.157465 7.243097 2.520705 5.648093 6.253075 41 H 4.111646 4.389504 4.986039 10.810977 4.449078 42 H 7.006173 6.006467 8.299221 14.989408 6.942963 43 H 6.628030 5.931883 7.431493 14.702410 6.852235 44 H 3.263926 3.971588 4.035163 10.905882 4.128781 45 H 2.520529 4.196361 2.732939 9.136633 3.755405 46 H 5.582476 6.869926 2.968776 9.613747 6.583297 47 H 6.623255 7.853277 3.464873 10.531746 7.699150 48 H 6.029802 6.830697 4.169732 11.309436 6.893073 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339162 1.550145 0.000000 14 C 4.755133 2.547508 1.559982 0.000000 15 C 5.826955 3.914087 2.550985 1.534590 0.000000 16 C 5.434829 2.956828 2.518864 1.506650 2.483361 17 C 7.216162 4.762604 4.810860 3.914174 4.677957 18 C 6.679940 4.355467 4.268886 3.669825 4.344524 19 C 10.412380 8.933012 8.937472 8.922831 9.255396 20 C 7.406587 5.333726 5.287480 4.936684 5.475801 21 C 8.395628 6.366516 6.524394 6.143415 6.765572 22 C 9.282211 7.446402 7.594319 7.342919 7.879939 23 C 9.283161 7.636345 7.628853 7.537185 7.918830 24 C 8.400417 6.804185 6.608322 6.600200 6.859836 25 C 7.416256 5.607068 5.351305 5.237272 5.549158 26 C 3.205046 2.506501 1.523989 2.531164 3.006677 27 C 3.591327 3.568494 2.536905 3.623828 3.675709 28 C 4.220102 4.698525 3.806955 4.769014 4.684292 29 C 4.521516 5.054154 4.348048 5.121370 5.137959 30 C 4.215639 4.367807 3.843126 4.414514 4.680397 31 C 3.560067 3.090531 2.553855 3.112224 3.643872 32 H 3.132314 4.460522 5.181542 6.618159 7.567675 33 H 1.081516 2.857156 3.536833 4.810818 5.839686 34 H 4.344964 2.644027 1.931055 2.511134 3.073759 35 H 4.878028 2.762757 2.165340 1.093001 2.159958 36 H 8.138872 5.719267 5.868841 4.950111 5.679084 37 H 8.631167 6.513570 6.807203 6.304127 7.042796 38 H 10.121129 8.306064 8.554394 8.274376 8.861068 39 H 8.655185 7.268784 6.957612 7.080542 7.202576 40 H 6.862868 5.126650 4.639407 4.612926 4.771949 41 H 3.903403 3.820201 2.739496 3.875164 3.819334 42 H 5.345158 6.099152 5.430979 6.173195 6.107113 43 H 4.869492 5.044347 4.688182 5.085114 5.397597 44 H 2.736881 1.091227 2.188884 2.811076 4.234809 45 H 3.312198 1.091452 2.178619 2.765181 4.188676 46 H 6.000113 4.197924 2.769652 2.164778 1.091979 47 H 6.785761 4.710591 3.502180 2.169735 1.092029 48 H 5.787984 4.239840 2.811942 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715930 3.024371 2.501950 3.721251 1.401017 22 C 5.973079 4.402354 3.774190 2.455055 2.421067 23 C 6.315483 5.195765 4.264044 1.438200 2.789860 24 C 5.539870 4.939274 3.765082 2.455090 2.421108 25 C 4.155653 3.758790 2.487211 3.722256 1.400410 26 C 3.861042 6.236412 5.759130 10.320595 6.778018 27 C 4.886952 7.253011 6.586170 10.598119 7.418821 28 C 6.137007 8.538147 7.936200 11.945557 8.800199 29 C 6.574823 8.974281 8.560965 12.969345 9.574437 30 C 5.854370 8.178992 7.946975 12.751143 9.092724 31 C 4.506409 6.813614 6.585589 11.491130 7.752207 32 H 6.800943 8.037802 7.141569 9.013274 7.249202 33 H 5.688454 7.594484 7.199046 11.309659 8.077193 34 H 2.491255 4.247039 3.231126 7.128109 3.831402 35 H 2.120781 4.258905 4.328621 9.803767 5.703572 36 H 3.488814 1.079868 2.209846 6.601424 2.936483 37 H 4.818076 2.735051 2.724642 4.588614 2.160762 38 H 6.861928 5.068602 4.649495 2.673398 3.405637 39 H 6.185280 5.879530 4.636444 2.673571 3.405781 40 H 3.776124 4.027207 2.685657 4.597740 2.150616 41 H 4.925258 7.181238 6.338289 9.865958 6.985600 42 H 7.639989 10.041031 9.639103 13.994527 10.647892 43 H 6.488044 8.719388 8.630790 13.625213 9.850590 44 H 3.343513 5.070282 4.941680 9.816819 6.063095 45 H 2.571178 3.923024 3.505265 8.052823 4.428927 46 H 2.756838 4.791368 4.174466 8.554547 5.069099 47 H 2.695182 4.494762 4.396054 9.427267 5.581503 48 H 3.437663 5.711757 5.399375 10.229853 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038575 9.087123 9.049362 7.956373 6.741307 27 C 8.739966 9.658240 9.424143 8.217650 7.125094 28 C 10.121864 11.044160 10.792479 9.567688 8.495556 29 C 10.855179 11.876539 11.753634 10.587190 9.434946 30 C 10.305384 11.424083 11.462444 10.392155 9.154334 31 C 8.942329 10.082140 10.176088 9.154700 7.887624 32 H 8.048663 8.503710 8.213243 7.426033 6.909628 33 H 9.089097 10.063321 10.127678 9.232896 8.166623 34 H 5.156361 6.042684 5.873907 4.757710 3.575167 35 H 6.798058 8.069643 8.394675 7.545842 6.169759 36 H 2.924905 4.245381 5.261091 5.279721 4.283422 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156697 3.409450 3.875876 39 H 3.875589 3.409611 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392191 2.145393 1.083807 41 H 8.328024 9.131643 8.763858 7.502277 6.510958 42 H 11.934506 12.946284 12.797294 11.611498 10.479456 43 H 11.013027 12.183775 12.307876 11.286757 10.016933 44 H 7.009518 8.170244 8.489763 7.732912 6.498129 45 H 5.364129 6.455551 6.741297 6.028868 4.846321 46 H 6.425904 7.411599 7.280960 6.125822 4.894390 47 H 6.780911 7.934553 8.076250 7.110974 5.798709 48 H 7.825976 8.926864 8.916403 7.805816 6.523939 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386404 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384745 32 H 5.535180 5.465475 6.248065 7.018944 7.073711 33 H 3.043368 3.535376 3.903416 3.882085 3.429771 34 H 3.199839 3.616745 5.002667 5.884051 5.639086 35 H 2.742737 4.022004 4.969553 5.021428 4.065681 36 H 7.287452 8.326984 9.605658 10.008384 9.166610 37 H 8.326597 9.166748 10.530647 11.147830 10.474327 38 H 10.060980 10.677098 12.063226 12.864183 12.365111 39 H 8.193227 8.272329 9.574316 10.688280 10.633496 40 H 5.931948 6.199947 7.550915 8.542290 8.354771 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916487 4.968060 4.034076 45 H 3.457216 4.471217 5.688321 6.113558 5.417253 46 H 3.347693 3.694691 4.801046 5.517365 5.290634 47 H 4.007777 4.731275 5.657181 5.990693 5.435994 48 H 2.667943 3.178258 3.939116 4.281675 3.911740 31 32 33 34 35 31 C 0.000000 32 H 6.378877 0.000000 33 H 2.972788 4.165045 0.000000 34 H 4.434556 4.961648 4.921628 0.000000 35 H 2.796343 7.125306 4.721922 3.516438 0.000000 36 H 7.805357 8.858840 8.519269 5.287651 5.201735 37 H 9.092770 8.513661 9.254489 5.685338 6.805164 38 H 11.009593 9.272026 10.903732 7.066674 8.938754 39 H 9.468633 7.461533 9.518462 5.038090 8.088717 40 H 7.144303 6.516051 7.579460 2.784458 5.628400 41 H 3.371822 5.125772 4.123315 3.185474 4.516193 42 H 3.388288 7.777686 4.644092 6.937028 6.028234 43 H 2.134511 7.867224 3.944013 6.556892 4.533780 44 H 2.798988 5.164916 2.695711 3.630443 2.580867 45 H 4.098879 4.603504 3.799230 2.525209 3.094362 46 H 4.288877 7.318325 6.175721 2.625901 3.062902 47 H 4.442379 8.544991 6.759636 3.896206 2.514980 48 H 3.112233 7.776671 5.646709 3.726875 2.483868 36 37 38 39 40 36 H 0.000000 37 H 2.304966 0.000000 38 H 4.709290 2.464327 0.000000 39 H 6.294123 4.960019 4.302057 0.000000 40 H 4.753348 4.298057 4.959663 2.479332 0.000000 41 H 8.258013 8.867503 10.173491 7.452216 5.538273 42 H 11.070592 12.230918 13.938257 11.673615 9.567486 43 H 9.655086 11.096229 13.091558 11.582383 9.261713 44 H 5.956439 7.008837 8.972818 8.261374 6.070443 45 H 4.828888 5.473739 7.276990 6.600754 4.537882 46 H 5.804512 6.861493 8.438862 6.353992 4.009686 47 H 5.388461 6.969234 8.867929 7.527760 5.133143 48 H 6.710668 8.105670 9.918605 8.071425 5.681087 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965339 4.505844 0.000000 45 H 4.552383 7.168957 6.066300 1.778140 0.000000 46 H 3.523181 6.480462 6.127425 4.755514 4.377119 47 H 4.896288 6.911275 6.020661 4.916143 4.848287 48 H 3.518230 5.184314 4.622873 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359448 0.0722540 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995048418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000052 -0.000020 0.000029 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3499 3421. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000002969 -0.000001516 2 9 -0.000000737 -0.000001423 -0.000000194 3 9 0.000001432 0.000002953 0.000000662 4 8 0.000000555 0.000000467 0.000000305 5 7 -0.000001732 0.000001424 0.000000933 6 7 -0.000002070 0.000001304 0.000001212 7 7 -0.000003059 0.000002785 0.000002368 8 7 0.000000374 -0.000000884 -0.000000246 9 7 0.000001037 0.000001341 -0.000000012 10 6 -0.000002732 0.000001857 0.000001425 11 6 -0.000002758 0.000000536 0.000001091 12 6 -0.000001749 -0.000001087 0.000000224 13 6 -0.000000439 0.000000935 -0.000000225 14 6 0.000000869 -0.000001244 -0.000000603 15 6 0.000002175 -0.000000612 -0.000000657 16 6 0.000000285 -0.000001712 -0.000000853 17 6 -0.000000023 -0.000002803 -0.000001198 18 6 0.000000597 -0.000001593 -0.000000919 19 6 0.000001512 0.000000574 0.000000216 20 6 0.000000786 -0.000001045 -0.000000319 21 6 0.000000175 -0.000001453 -0.000001076 22 6 0.000000957 -0.000001199 -0.000000670 23 6 0.000000508 0.000000368 -0.000000214 24 6 0.000001322 0.000000641 0.000000253 25 6 0.000000955 0.000000198 -0.000000244 26 6 -0.000000254 0.000000365 0.000000188 27 6 0.000000846 0.000001502 0.000000220 28 6 -0.000000059 0.000001972 0.000001387 29 6 0.000000353 0.000001272 0.000000111 30 6 -0.000000257 0.000000088 0.000000184 31 6 -0.000000685 -0.000000240 0.000000503 32 1 -0.000002865 0.000003097 0.000002064 33 1 -0.000002583 0.000000892 0.000001040 34 1 0.000000463 0.000000595 0.000000040 35 1 0.000000036 -0.000001640 -0.000000921 36 1 0.000000162 -0.000003423 -0.000001408 37 1 -0.000000345 -0.000002261 -0.000000949 38 1 0.000000087 -0.000001373 -0.000000592 39 1 0.000001797 0.000001579 0.000000194 40 1 0.000001450 0.000000601 -0.000000250 41 1 0.000000865 0.000002166 0.000000548 42 1 0.000000112 0.000001579 0.000000681 43 1 -0.000000819 -0.000000435 0.000000044 44 1 -0.000001981 -0.000000754 -0.000000100 45 1 -0.000001403 -0.000000438 0.000000293 46 1 0.000002270 -0.000000183 -0.000000799 47 1 0.000002214 -0.000001710 -0.000001379 48 1 0.000002043 -0.000000612 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003423 RMS 0.000001307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000588 RMS 0.000000141 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= 6.46D-11 DEPred=-9.76D-11 R=-6.61D-01 Trust test=-6.61D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.62658565D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53511 0.46489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53933 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.907027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963138 7.946473 6.664013 2 9 0 -2.012779 10.802649 2.890070 3 9 0 2.348971 9.531833 -0.058563 4 8 0 1.107072 8.410630 4.440552 5 7 0 1.134676 11.169465 5.058020 6 7 0 2.181917 10.899844 5.862991 7 7 0 2.704217 12.552595 4.414231 8 7 0 -0.482832 7.355931 6.490471 9 7 0 3.712420 4.226394 12.040534 10 6 0 3.095895 11.753400 5.441930 11 6 0 1.464770 12.150863 4.199213 12 6 0 -0.086653 10.392502 5.137517 13 6 0 -0.045101 9.172603 4.181972 14 6 0 -1.330108 8.307388 4.365562 15 6 0 -1.303062 7.078792 3.446440 16 6 0 -1.462960 7.860291 5.798199 17 6 0 -2.194794 7.255409 8.035223 18 6 0 -0.875939 7.013131 7.769419 19 6 0 2.938031 4.699546 11.321380 20 6 0 0.107560 6.424898 8.696866 21 6 0 -0.142927 6.372948 10.074329 22 6 0 0.779635 5.805057 10.938668 23 6 0 1.975820 5.286808 10.428244 24 6 0 2.242466 5.340917 9.055923 25 6 0 1.310294 5.907892 8.199591 26 6 0 0.060300 9.664761 2.743496 27 6 0 1.174480 9.354227 1.964873 28 6 0 1.264594 9.844092 0.671032 29 6 0 0.284931 10.642502 0.103247 30 6 0 -0.831515 10.958385 0.871059 31 6 0 -0.921439 10.467675 2.162817 32 1 0 4.075766 11.805684 5.894778 33 1 0 0.778518 12.534888 3.456744 34 1 0 0.975843 7.977029 5.303244 35 1 0 -2.195574 8.927439 4.118262 36 1 0 -2.751352 7.050639 8.937679 37 1 0 -1.057011 6.793754 10.479170 38 1 0 0.584496 5.767958 12.004331 39 1 0 3.171543 4.938105 8.668732 40 1 0 1.505975 5.947352 7.134326 41 1 0 1.965206 8.737781 2.372429 42 1 0 0.398068 11.004585 -0.911452 43 1 0 -1.631130 11.579067 0.484341 44 1 0 -0.934583 11.038107 4.903025 45 1 0 -0.171752 10.052254 6.171082 46 1 0 -0.414864 6.478790 3.655052 47 1 0 -2.190690 6.464231 3.610632 48 1 0 -1.282619 7.385442 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827377 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661098 4.226017 4.800151 0.000000 5 N 5.455179 3.839405 5.507793 2.827225 0.000000 6 N 5.986287 5.142293 6.079817 3.061832 1.348105 7 N 7.641779 5.256941 5.408983 4.439306 2.188829 8 N 2.555538 5.213778 7.459457 2.800420 4.383069 9 N 9.343931 12.639462 13.281371 9.058443 10.178728 10 C 7.259343 5.789167 5.979020 4.016502 2.082005 11 C 6.584718 3.952832 5.076395 3.765042 1.345234 12 C 4.072765 2.988176 5.802781 2.416311 1.449703 13 C 4.022296 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440518 3.840071 15 C 3.723104 3.831495 5.624927 2.927592 5.027262 16 C 1.734242 4.173366 7.185160 2.958233 4.271558 17 C 1.717015 6.252091 9.557054 5.015826 5.938766 18 C 2.539577 6.281790 8.832961 4.119064 5.354378 19 C 8.188858 11.525857 12.377443 8.029343 9.183770 20 C 3.984579 7.574920 9.556909 4.801913 6.066884 21 C 4.696789 8.644777 10.902459 6.119975 7.057068 22 C 6.071795 9.876914 11.717115 7.008690 7.967745 23 C 6.755483 10.156647 11.319567 6.809217 8.009524 24 C 6.293526 9.271211 10.032396 5.658083 7.154188 25 C 4.977553 7.949369 9.077935 4.520550 6.130617 26 C 5.240624 2.369373 3.620390 2.355542 2.962337 27 C 6.417443 3.621123 2.346331 2.650265 3.586675 28 C 7.575652 4.072363 1.343759 4.035952 4.584666 29 C 7.801421 3.615453 2.349474 4.946653 5.054654 30 C 6.868315 2.344365 3.607595 4.794836 4.630455 31 C 5.548492 1.353561 4.062747 3.678909 3.619713 32 H 8.064205 6.863288 6.602613 4.738599 3.123292 33 H 6.733507 3.333633 4.882832 4.252685 2.134318 34 H 4.167517 4.768584 5.749076 0.974407 3.205778 35 H 2.834131 2.249063 6.201938 3.358337 4.123153 36 H 2.452943 7.155183 10.634942 6.079569 6.864233 37 H 4.417862 8.635923 11.407963 6.615320 7.303370 38 H 6.771309 10.731435 12.759057 8.029169 8.816474 39 H 7.120638 9.729492 9.896699 5.847904 7.484379 40 H 4.918400 7.346377 8.080644 3.671959 5.631996 41 H 6.582738 4.511761 2.586023 2.262864 3.716890 42 H 8.833880 4.506055 2.588908 5.989594 6.017007 43 H 7.290976 2.556563 4.508561 5.760934 5.360597 44 H 4.095646 2.295633 6.137422 3.359446 2.079210 45 H 3.531166 3.836340 6.740427 2.706484 2.047882 46 H 4.207332 4.672717 5.545340 2.581725 5.135351 47 H 3.480927 4.401447 6.594065 3.918222 5.940726 48 H 4.619033 3.528783 4.881748 3.306441 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478162 6.439982 0.000000 9 N 9.221681 11.335898 7.628718 0.000000 10 C 1.319548 1.359518 5.765801 10.028833 0.000000 11 C 2.201706 1.320549 5.659894 11.372575 2.088753 12 C 2.435184 3.602513 3.347866 10.005273 3.474669 13 C 3.281585 4.363146 2.970029 10.017033 4.256038 14 C 4.614915 5.856614 2.477576 10.049219 5.711660 15 C 5.708348 6.852549 3.164760 10.351313 6.721961 16 C 4.746388 6.426386 1.301641 8.885747 6.005529 17 C 6.095580 8.072922 2.308068 7.753233 7.412724 18 C 5.300140 7.400031 1.381214 6.860128 6.607784 19 C 8.295144 10.461059 6.488172 1.157900 9.184210 20 C 5.688492 7.914054 2.466488 5.385959 6.922260 21 C 6.605532 8.850479 3.731733 4.830875 7.803739 22 C 7.327056 9.581314 4.877037 3.508207 8.423893 23 C 7.238106 9.459946 5.082548 2.596101 8.242251 24 C 6.410940 8.588761 4.250774 3.508679 7.410076 25 C 5.580234 7.773290 2.869357 4.832234 6.705447 26 C 3.969627 4.256905 4.434581 11.373158 4.567143 27 C 4.312678 4.309178 5.217366 11.586835 4.640883 28 C 5.377038 4.839425 6.565845 12.915725 5.455326 29 C 6.069549 5.299620 7.224101 13.979018 6.134911 30 C 5.831260 5.253283 6.684089 13.810294 6.078607 31 C 4.848596 4.749857 5.348263 12.569627 5.342719 32 H 2.099577 2.151986 6.398123 9.764629 1.080719 33 H 3.230004 2.150677 6.133196 12.301232 3.149908 34 H 3.211041 4.971260 1.980657 8.182126 4.332993 35 H 5.108511 6.102238 3.321219 10.943793 6.143109 36 H 6.971888 8.971975 3.350852 7.706128 8.278074 37 H 6.975653 9.170309 4.068839 5.637080 8.198689 38 H 8.161131 10.398756 5.836395 3.487354 9.230263 39 H 6.662873 8.734967 4.893380 3.488284 7.540970 40 H 5.157555 7.243200 2.520715 5.648094 6.253179 41 H 4.111631 4.389521 4.986048 10.810996 4.449073 42 H 7.006152 6.006460 8.299224 14.989421 6.942943 43 H 6.628013 5.931866 7.431492 14.702413 6.852215 44 H 3.263928 3.971582 4.035156 10.905875 4.128779 45 H 2.520533 4.196359 2.732936 9.136624 3.755406 46 H 5.582471 6.869944 2.968770 9.613743 6.583302 47 H 6.623252 7.853283 3.464877 10.531755 7.699151 48 H 6.029787 6.830698 4.169729 11.309432 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826961 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956824 2.518864 1.506650 2.483361 17 C 7.216153 4.762595 4.810859 3.914174 4.677960 18 C 6.679939 4.355459 4.268886 3.669825 4.344524 19 C 10.412392 8.933008 8.937475 8.922833 9.255397 20 C 7.406591 5.333720 5.287481 4.936684 5.475802 21 C 8.395593 6.366482 6.524378 6.143409 6.765578 22 C 9.282184 7.446373 7.594307 7.342915 7.879944 23 C 9.283170 7.636340 7.628856 7.537186 7.918829 24 C 8.400465 6.804205 6.608341 6.600206 6.859830 25 C 7.416305 5.607092 5.351327 5.237278 5.549152 26 C 3.205051 2.506499 1.523988 2.531164 3.006680 27 C 3.591339 3.568493 2.536906 3.623829 3.675712 28 C 4.220109 4.698522 3.806954 4.769013 4.684297 29 C 4.521516 5.054151 4.348048 5.121370 5.137966 30 C 4.215631 4.367803 3.843125 4.414513 4.680404 31 C 3.560060 3.090527 2.553853 3.112223 3.643879 32 H 3.132314 4.460523 5.181541 6.618161 7.567672 33 H 1.081516 2.857155 3.536844 4.810822 5.839697 34 H 4.344978 2.644026 1.931055 2.511134 3.073753 35 H 4.878026 2.762759 2.165340 1.093001 2.159957 36 H 8.138860 5.719257 5.868840 4.950112 5.679088 37 H 8.631099 6.513512 6.807172 6.304116 7.042804 38 H 10.121079 8.306021 8.554373 8.274370 8.861075 39 H 8.655262 7.268822 6.957643 7.080551 7.202567 40 H 6.862955 5.126702 4.639448 4.612938 4.771934 41 H 3.903422 3.820201 2.739497 3.875165 3.819335 42 H 5.345157 6.099150 5.430978 6.173195 6.107120 43 H 4.869479 5.044343 4.688180 5.085113 5.397605 44 H 2.736874 1.091228 2.188882 2.811073 4.234807 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000129 4.197924 2.769656 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787986 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539872 4.939270 3.765082 2.455090 2.421107 25 C 4.155656 3.758785 2.487210 3.722257 1.400410 26 C 3.861042 6.236409 5.759130 10.320601 6.778020 27 C 4.886954 7.253013 6.586175 10.598132 7.418828 28 C 6.137007 8.538147 7.936203 11.945571 8.800206 29 C 6.574823 8.974279 8.560966 12.969355 9.574441 30 C 5.854367 8.178986 7.946972 12.751147 9.092723 31 C 4.506407 6.813607 6.585585 11.491132 7.752205 32 H 6.800951 8.037813 7.141584 9.013305 7.249222 33 H 5.688452 7.594469 7.199041 11.309668 8.077193 34 H 2.491258 4.247044 3.231131 7.128116 3.831409 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818069 2.735060 2.724641 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185285 5.879524 4.636443 2.673570 3.405780 40 H 3.776129 4.027198 2.685655 4.597741 2.150615 41 H 4.925262 7.181244 6.338298 9.865975 6.985613 42 H 7.639989 10.041028 9.639104 13.994539 10.647897 43 H 6.488040 8.719379 8.630785 13.625215 9.850587 44 H 3.343506 5.070266 4.941668 9.816811 6.063084 45 H 2.571178 3.923017 3.505257 8.052814 4.428918 46 H 2.756833 4.791365 4.174461 8.554542 5.069094 47 H 2.695186 4.494772 4.396063 9.427275 5.581511 48 H 3.437663 5.711761 5.399375 10.229850 6.521315 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038560 9.087112 9.049367 7.956394 6.741329 27 C 8.739958 9.658235 9.424154 8.217678 7.125123 28 C 10.121855 11.044155 10.792491 9.567717 8.495585 29 C 10.855166 11.876530 11.753643 10.587216 9.434971 30 C 10.305366 11.424069 11.462447 10.392175 9.154354 31 C 8.942309 10.082124 10.176088 9.154717 7.887642 32 H 8.048642 8.503696 8.213272 7.426106 6.909700 33 H 9.089059 10.063291 10.127685 9.232939 8.166667 34 H 5.156353 6.042679 5.873914 4.757732 3.575194 35 H 6.798052 8.069639 8.394676 7.545848 6.169766 36 H 2.924913 4.245386 5.261087 5.279711 4.283411 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328021 9.131643 8.763874 7.502310 6.510991 42 H 11.934493 12.946275 12.797304 11.611525 10.479482 43 H 11.013006 12.183758 12.307877 11.286775 10.016950 44 H 7.009480 8.170211 8.489754 7.732928 6.498148 45 H 5.364090 6.455517 6.741288 6.028885 4.846343 46 H 6.425906 7.411599 7.280956 6.125811 4.894377 47 H 6.780932 7.934573 8.076258 7.110969 5.798702 48 H 7.825978 8.926865 8.916399 7.805809 6.523931 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535169 5.465461 6.248044 7.018921 7.073690 33 H 3.043384 3.535403 3.903440 3.882099 3.429772 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742734 4.022001 4.969548 5.021423 4.065676 36 H 7.287450 8.326986 9.605658 10.008381 9.166603 37 H 8.326567 9.166724 10.530622 11.147800 10.474293 38 H 10.060960 10.677084 12.063212 12.864164 12.365087 39 H 8.193262 8.272371 9.574361 10.688321 10.633530 40 H 5.931990 6.199995 7.550962 8.542333 8.354809 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034071 45 H 3.457216 4.471216 5.688319 6.113556 5.417251 46 H 3.347705 3.694707 4.801064 5.517385 5.290651 47 H 4.007777 4.731275 5.657181 5.990693 5.435994 48 H 2.667941 3.178251 3.939113 4.281680 3.911750 31 32 33 34 35 31 C 0.000000 32 H 6.378861 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961657 4.921644 0.000000 35 H 2.796339 7.125308 4.721919 3.516439 0.000000 36 H 7.805349 8.858851 8.519250 5.287655 5.201735 37 H 9.092734 8.513607 9.254418 5.685319 6.805152 38 H 11.009568 9.271987 10.903680 7.066662 8.938747 39 H 9.468663 7.461641 9.518535 5.038122 8.088727 40 H 7.144338 6.516162 7.579541 2.784509 5.628412 41 H 3.371822 5.125762 4.123346 3.185477 4.516191 42 H 3.388289 7.777660 4.644104 6.937029 6.028228 43 H 2.134511 7.867201 3.944005 6.556891 4.533775 44 H 2.798984 5.164916 2.695700 3.630441 2.580866 45 H 4.098877 4.603507 3.799226 2.525208 3.094371 46 H 4.288891 7.318329 6.175744 2.625894 3.062902 47 H 4.442379 8.544994 6.759642 3.896206 2.514976 48 H 3.112242 7.776658 5.646720 3.726862 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304989 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294109 4.960019 4.302056 0.000000 40 H 4.753331 4.298055 4.959663 2.479334 0.000000 41 H 8.258019 8.867485 10.173483 7.452264 5.538326 42 H 11.070588 12.230889 13.938238 11.673658 9.567530 43 H 9.655076 11.096191 13.091530 11.582414 9.261747 44 H 5.956424 7.008774 8.972771 8.261407 6.070488 45 H 4.828881 5.473676 7.276943 6.600788 4.537933 46 H 5.804509 6.861497 8.438866 6.353976 4.009663 47 H 5.388473 6.969263 8.867955 7.527747 5.133119 48 H 6.710674 8.105674 9.918608 8.071414 5.681073 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965336 4.505839 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523194 6.480482 6.127442 4.755514 4.377117 47 H 4.896289 6.911276 6.020661 4.916139 4.848290 48 H 3.518218 5.184319 4.622887 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994122685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000032 0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2428 2172. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000032 -0.000003060 -0.000001285 2 9 -0.000001063 -0.000001302 -0.000000196 3 9 0.000001068 0.000003011 0.000000958 4 8 0.000000456 0.000000823 0.000000356 5 7 -0.000002042 0.000000691 0.000001002 6 7 -0.000002244 0.000001557 0.000001190 7 7 -0.000002832 0.000002258 0.000001819 8 7 0.000000611 -0.000000930 -0.000000573 9 7 0.000001251 0.000001230 0.000000116 10 6 -0.000002624 0.000002248 0.000001700 11 6 -0.000002712 0.000001147 0.000001308 12 6 -0.000001353 -0.000000244 0.000000285 13 6 -0.000000091 0.000000017 0.000000054 14 6 0.000000590 -0.000001081 -0.000000651 15 6 0.000001900 -0.000000870 -0.000000899 16 6 0.000000480 -0.000001585 -0.000000721 17 6 0.000000059 -0.000002695 -0.000001109 18 6 0.000000489 -0.000001532 -0.000000995 19 6 0.000001193 0.000000717 0.000000036 20 6 0.000000600 -0.000000988 -0.000000508 21 6 0.000000125 -0.000001496 -0.000000670 22 6 0.000000277 -0.000000934 -0.000000477 23 6 0.000000962 0.000000150 -0.000000144 24 6 0.000001392 0.000000747 -0.000000218 25 6 0.000001264 0.000000140 -0.000000360 26 6 -0.000000052 0.000000447 0.000000149 27 6 0.000000509 0.000001533 0.000000524 28 6 0.000000596 0.000001932 0.000000588 29 6 0.000000082 0.000001274 0.000000502 30 6 -0.000000409 0.000000138 0.000000174 31 6 -0.000000321 -0.000000329 -0.000000050 32 1 -0.000002876 0.000003010 0.000002096 33 1 -0.000002634 0.000000885 0.000001080 34 1 0.000000506 0.000000608 0.000000021 35 1 0.000000125 -0.000001793 -0.000000800 36 1 0.000000035 -0.000003419 -0.000001425 37 1 -0.000000310 -0.000002383 -0.000000913 38 1 -0.000000001 -0.000001399 -0.000000565 39 1 0.000001894 0.000001593 0.000000136 40 1 0.000001550 0.000000592 -0.000000185 41 1 0.000000894 0.000002106 0.000000622 42 1 0.000000169 0.000001583 0.000000627 43 1 -0.000000808 -0.000000431 0.000000060 44 1 -0.000001905 -0.000000929 0.000000164 45 1 -0.000001540 -0.000000592 0.000000171 46 1 0.000002327 -0.000000184 -0.000000760 47 1 0.000002358 -0.000001651 -0.000001383 48 1 0.000002024 -0.000000613 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000040 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= -7.14D-11 DEPred=-5.91D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.44055076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114438D-03 Quartic linear search produced a step of -0.06918. Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 -0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 0.00000 -0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 -0.00000 -0.00000 0.00000 0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 -0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 0.00000 0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 0.00000 -3.13909 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 0.000009 0.000004 NO Predicted change in Energy=-2.633284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946457 6.664008 2 9 0 -2.012778 10.802654 2.890073 3 9 0 2.348966 9.531832 -0.058566 4 8 0 1.107070 8.410627 4.440549 5 7 0 1.134681 11.169461 5.058022 6 7 0 2.181921 10.899835 5.862993 7 7 0 2.704228 12.552584 4.414233 8 7 0 -0.482832 7.355936 6.490472 9 7 0 3.712425 4.226409 12.040538 10 6 0 3.095902 11.753387 5.441931 11 6 0 1.464779 12.150858 4.199214 12 6 0 -0.086651 10.392502 5.137517 13 6 0 -0.045102 9.172603 4.181971 14 6 0 -1.330110 8.307390 4.365562 15 6 0 -1.303068 7.078795 3.446438 16 6 0 -1.462961 7.860291 5.798199 17 6 0 -2.194799 7.255394 8.035217 18 6 0 -0.875940 7.013128 7.769417 19 6 0 2.938034 4.699558 11.321383 20 6 0 0.107559 6.424900 8.696866 21 6 0 -0.142931 6.372943 10.074328 22 6 0 0.779632 5.805056 10.938668 23 6 0 1.975822 5.286817 10.428246 24 6 0 2.242472 5.340932 9.055925 25 6 0 1.310299 5.907904 8.199593 26 6 0 0.060298 9.664762 2.743496 27 6 0 1.174477 9.354226 1.964871 28 6 0 1.264591 9.844093 0.671031 29 6 0 0.284929 10.642505 0.103247 30 6 0 -0.831517 10.958388 0.871060 31 6 0 -0.921440 10.467678 2.162818 32 1 0 4.075774 11.805667 5.894779 33 1 0 0.778529 12.534886 3.456746 34 1 0 0.975842 7.977029 5.303243 35 1 0 -2.195575 8.927443 4.118264 36 1 0 -2.751358 7.050615 8.937671 37 1 0 -1.057020 6.793742 10.479168 38 1 0 0.584489 5.767952 12.004330 39 1 0 3.171553 4.938128 8.668737 40 1 0 1.505983 5.947368 7.134329 41 1 0 1.965202 8.737779 2.372426 42 1 0 0.398064 11.004588 -0.911452 43 1 0 -1.631131 11.579073 0.484344 44 1 0 -0.934579 11.038110 4.903025 45 1 0 -0.171752 10.052254 6.171082 46 1 0 -0.414873 6.478789 3.655052 47 1 0 -2.190698 6.464238 3.610628 48 1 0 -1.282622 7.385446 2.398269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827384 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661101 4.226017 4.800151 0.000000 5 N 5.455191 3.839407 5.507793 2.827224 0.000000 6 N 5.986297 5.142294 6.079819 3.061831 1.348105 7 N 7.641793 5.256944 5.408982 4.439303 2.188829 8 N 2.555538 5.213777 7.459457 2.800419 4.383062 9 N 9.343931 12.639459 13.281372 9.058442 10.178716 10 C 7.259354 5.789170 5.979021 4.016499 2.082005 11 C 6.584732 3.952836 5.076394 3.765040 1.345234 12 C 4.072778 2.988176 5.802781 2.416311 1.449702 13 C 4.022301 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723096 3.831495 5.624926 2.927592 5.027262 16 C 1.734243 4.173367 7.185160 2.958233 4.271559 17 C 1.717015 6.252095 9.557055 5.015829 5.938776 18 C 2.539577 6.281791 8.832961 4.119064 5.354378 19 C 8.188858 11.525854 12.377444 8.029342 9.183759 20 C 3.984579 7.574919 9.556909 4.801912 6.066880 21 C 4.696789 8.644777 10.902461 6.119977 7.057067 22 C 6.071795 9.876913 11.717117 7.008692 7.967742 23 C 6.755483 10.156645 11.319568 6.809216 8.009515 24 C 6.293526 9.271208 10.032394 5.658079 7.154173 25 C 4.977553 7.949366 9.077933 4.520546 6.130603 26 C 5.240628 2.369373 3.620390 2.355542 2.962338 27 C 6.417445 3.621123 2.346331 2.650265 3.586675 28 C 7.575654 4.072362 1.343759 4.035952 4.584666 29 C 7.801424 3.615453 2.349474 4.946654 5.054656 30 C 6.868319 2.344364 3.607595 4.794837 4.630457 31 C 5.548497 1.353561 4.062746 3.678909 3.619715 32 H 8.064216 6.863291 6.602614 4.738595 3.123292 33 H 6.733522 3.333638 4.882829 4.252684 2.134318 34 H 4.167520 4.768584 5.749076 0.974407 3.205773 35 H 2.834132 2.249063 6.201939 3.358337 4.123154 36 H 2.452943 7.155189 10.634943 6.079572 6.864245 37 H 4.417862 8.635925 11.407967 6.615324 7.303375 38 H 6.771309 10.731435 12.759061 8.029172 8.816474 39 H 7.120638 9.729487 9.896696 5.847898 7.484359 40 H 4.918400 7.346372 8.080640 3.671951 5.631978 41 H 6.582739 4.511761 2.586023 2.262864 3.716889 42 H 8.833882 4.506055 2.588908 5.989594 6.017009 43 H 7.290981 2.556563 4.508561 5.760934 5.360600 44 H 4.095662 2.295633 6.137420 3.359446 2.079210 45 H 3.531179 3.836339 6.740428 2.706486 2.047882 46 H 4.207321 4.672718 5.545343 2.581727 5.135352 47 H 3.480916 4.401444 6.594063 3.918223 5.940726 48 H 4.619028 3.528782 4.881745 3.306438 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478154 6.439975 0.000000 9 N 9.221666 11.335880 7.628719 0.000000 10 C 1.319548 1.359518 5.765792 10.028813 0.000000 11 C 2.201706 1.320549 5.659888 11.372561 2.088753 12 C 2.435184 3.602513 3.347861 10.005267 3.474669 13 C 3.281584 4.363145 2.970027 10.017030 4.256037 14 C 4.614914 5.856613 2.477577 10.049219 5.711659 15 C 5.708347 6.852548 3.164764 10.351319 6.721959 16 C 4.746387 6.426386 1.301641 8.885747 6.005527 17 C 6.095588 8.072931 2.308068 7.753233 7.412732 18 C 5.300138 7.400030 1.381214 6.860129 6.607781 19 C 8.295130 10.461043 6.488172 1.157900 9.184192 20 C 5.688485 7.914048 2.466488 5.385959 6.922252 21 C 6.605530 8.850477 3.731733 4.830876 7.803737 22 C 7.327051 9.581308 4.877038 3.508207 8.423887 23 C 7.238093 9.459931 5.082548 2.596101 8.242235 24 C 6.410920 8.588740 4.250774 3.508679 7.410052 25 C 5.580216 7.773273 2.869358 4.832234 6.705427 26 C 3.969628 4.256905 4.434580 11.373157 4.567143 27 C 4.312679 4.309176 5.217365 11.586835 4.640883 28 C 5.377040 4.839426 6.565844 12.915725 5.455327 29 C 6.069552 5.299623 7.224100 13.979017 6.134914 30 C 5.831262 5.253287 6.684088 13.810292 6.078610 31 C 4.848598 4.749860 5.348262 12.569625 5.342721 32 H 2.099577 2.151986 6.398113 9.764605 1.080719 33 H 3.230004 2.150677 6.133192 12.301220 3.149908 34 H 3.211034 4.971253 1.980656 8.182125 4.332986 35 H 5.108511 6.102239 3.321218 10.943793 6.143109 36 H 6.971899 8.971988 3.350852 7.706128 8.278086 37 H 6.975658 9.170315 4.068838 5.637080 8.198694 38 H 8.161130 10.398755 5.836395 3.487355 9.230261 39 H 6.662847 8.734938 4.893380 3.488284 7.540939 40 H 5.157530 7.243176 2.520715 5.648094 6.253152 41 H 4.111631 4.389518 4.986047 10.810996 4.449071 42 H 7.006155 6.006463 8.299224 14.989420 6.942946 43 H 6.628016 5.931871 7.431490 14.702410 6.852219 44 H 3.263928 3.971582 4.035153 10.905869 4.128779 45 H 2.520533 4.196359 2.732930 9.136619 3.755406 46 H 5.582471 6.869944 2.968773 9.613749 6.583302 47 H 6.623252 7.853282 3.464886 10.531767 7.699150 48 H 6.029784 6.830695 4.169732 11.309436 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339168 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826961 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956826 2.518865 1.506650 2.483360 17 C 7.216163 4.762604 4.810862 3.914174 4.677955 18 C 6.679939 4.355461 4.268887 3.669825 4.344525 19 C 10.412379 8.933002 8.937474 8.922833 9.255402 20 C 7.406586 5.333718 5.287481 4.936685 5.475805 21 C 8.395593 6.366484 6.524380 6.143410 6.765579 22 C 9.282180 7.446372 7.594308 7.342916 7.879946 23 C 9.283160 7.636336 7.628854 7.537187 7.918835 24 C 8.400449 6.804197 6.608338 6.600207 6.859837 25 C 7.416291 5.607084 5.351323 5.237279 5.549158 26 C 3.205052 2.506499 1.523989 2.531164 3.006679 27 C 3.591339 3.568493 2.536906 3.623829 3.675711 28 C 4.220109 4.698522 3.806954 4.769013 4.684296 29 C 4.521518 5.054151 4.348048 5.121370 5.137965 30 C 4.215634 4.367803 3.843125 4.414513 4.680403 31 C 3.560063 3.090527 2.553854 3.112223 3.643878 32 H 3.132314 4.460523 5.181540 6.618159 7.567670 33 H 1.081516 2.857156 3.536844 4.810823 5.839698 34 H 4.344972 2.644024 1.931055 2.511135 3.073756 35 H 4.878028 2.762759 2.165340 1.093001 2.159957 36 H 8.138873 5.719269 5.868844 4.950112 5.679082 37 H 8.631105 6.513518 6.807176 6.304116 7.042803 38 H 10.121079 8.306023 8.554375 8.274371 8.861077 39 H 8.655240 7.268810 6.957637 7.080552 7.202576 40 H 6.862935 5.126690 4.639442 4.612938 4.771942 41 H 3.903419 3.820201 2.739497 3.875165 3.819335 42 H 5.345159 6.099149 5.430978 6.173195 6.107120 43 H 4.869483 5.044343 4.688181 5.085113 5.397604 44 H 2.736874 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188677 46 H 6.000131 4.197925 2.769658 2.164778 1.091979 47 H 6.785764 4.710590 3.502179 2.169735 1.092029 48 H 5.787984 4.239836 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721252 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539873 4.939269 3.765082 2.455090 2.421108 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861042 6.236412 5.759131 10.320599 6.778020 27 C 4.886954 7.253014 6.586175 10.598131 7.418828 28 C 6.137008 8.538149 7.936204 11.945571 8.800206 29 C 6.574823 8.974281 8.560967 12.969354 9.574441 30 C 5.854368 8.178989 7.946973 12.751146 9.092723 31 C 4.506407 6.813611 6.585586 11.491130 7.752205 32 H 6.800949 8.037820 7.141580 9.013283 7.249212 33 H 5.688455 7.594479 7.199042 11.309657 8.077189 34 H 2.491258 4.247046 3.231132 7.128115 3.831409 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818069 2.735061 2.724641 4.588615 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185285 5.879524 4.636443 2.673570 3.405780 40 H 3.776129 4.027198 2.685655 4.597741 2.150615 41 H 4.925262 7.181245 6.338298 9.865975 6.985613 42 H 7.639989 10.041030 9.639104 13.994538 10.647897 43 H 6.488041 8.719382 8.630786 13.625213 9.850587 44 H 3.343509 5.070279 4.941671 9.816806 6.063084 45 H 2.571179 3.923028 3.505259 8.052808 4.428916 46 H 2.756831 4.791357 4.174459 8.554548 5.069095 47 H 2.695187 4.494767 4.396066 9.427287 5.581518 48 H 3.437663 5.711757 5.399375 10.229854 6.521317 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038561 9.087113 9.049366 7.956391 6.741326 27 C 8.739960 9.658237 9.424154 8.217676 7.125120 28 C 10.121857 11.044156 10.792491 9.567715 8.495583 29 C 10.855167 11.876531 11.753642 10.587214 9.434969 30 C 10.305367 11.424069 11.462446 10.392172 9.154352 31 C 8.942310 10.082125 10.176087 9.154714 7.887639 32 H 8.048639 8.503688 8.213253 7.426078 6.909677 33 H 9.089060 10.063289 10.127676 9.232926 8.166656 34 H 5.156354 6.042680 5.873913 4.757729 3.575190 35 H 6.798052 8.069639 8.394676 7.545848 6.169766 36 H 2.924913 4.245385 5.261086 5.279710 4.283411 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328023 9.131646 8.763874 7.502307 6.510988 42 H 11.934495 12.946277 12.797303 11.611522 10.479480 43 H 11.013007 12.183758 12.307875 11.286772 10.016948 44 H 7.009483 8.170212 8.489750 7.732921 6.498142 45 H 5.364092 6.455517 6.741284 6.028876 4.846336 46 H 6.425905 7.411601 7.280960 6.125817 4.894383 47 H 6.780936 7.934579 8.076269 7.110983 5.798714 48 H 7.825978 8.926866 8.916402 7.805813 6.523935 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535170 5.465461 6.248046 7.018924 7.073693 33 H 3.043384 3.535401 3.903438 3.882100 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969549 5.021423 4.065677 36 H 7.287453 8.326988 9.605660 10.008384 9.166607 37 H 8.326570 9.166728 10.530625 11.147803 10.474295 38 H 10.060962 10.677087 12.063214 12.864166 12.365088 39 H 8.193257 8.272367 9.574357 10.688317 10.633526 40 H 5.931984 6.199990 7.550958 8.542329 8.354805 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989527 4.916482 4.968055 4.034070 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347707 3.694710 4.801067 5.517387 5.290653 47 H 4.007775 4.731274 5.657179 5.990690 5.435991 48 H 2.667938 3.178248 3.939110 4.281678 3.911748 31 32 33 34 35 31 C 0.000000 32 H 6.378864 0.000000 33 H 2.972792 4.165044 0.000000 34 H 4.434555 4.961649 4.921640 0.000000 35 H 2.796339 7.125307 4.721922 3.516439 0.000000 36 H 7.805354 8.858862 8.519264 5.287658 5.201736 37 H 9.092737 8.513611 9.254425 5.685322 6.805151 38 H 11.009569 9.271984 10.903680 7.066664 8.938746 39 H 9.468659 7.461605 9.518516 5.038117 8.088727 40 H 7.144334 6.516132 7.579525 2.784502 5.628412 41 H 3.371822 5.125761 4.123343 3.185477 4.516192 42 H 3.388288 7.777664 4.644105 6.937029 6.028229 43 H 2.134511 7.867206 3.944010 6.556891 4.533775 44 H 2.798982 5.164916 2.695700 3.630440 2.580867 45 H 4.098877 4.603507 3.799226 2.525207 3.094369 46 H 4.288893 7.318327 6.175746 2.625899 3.062902 47 H 4.442376 8.544992 6.759642 3.896211 2.514974 48 H 3.112240 7.776654 5.646719 3.726863 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.304990 0.000000 38 H 4.709300 2.464329 0.000000 39 H 6.294109 4.960019 4.302056 0.000000 40 H 4.753331 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867489 10.173486 7.452259 5.538321 42 H 11.070591 12.230892 13.938240 11.673654 9.567526 43 H 9.655080 11.096193 13.091531 11.582410 9.261743 44 H 5.956439 7.008781 8.972774 8.261397 6.070479 45 H 4.828894 5.473683 7.276945 6.600777 4.537921 46 H 5.804499 6.861494 8.438866 6.353985 4.009671 47 H 5.388466 6.969264 8.867960 7.527763 5.133135 48 H 6.710669 8.105673 9.918609 8.071420 5.681078 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483768 5.965333 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523198 6.480484 6.127444 4.755516 4.377118 47 H 4.896289 6.911272 6.020657 4.916140 4.848291 48 H 3.518214 5.184317 4.622885 4.442621 4.751843 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359451 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994003712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3124 1516. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000182 -0.000003028 -0.000001328 2 9 -0.000000959 -0.000001369 -0.000000277 3 9 0.000001089 0.000003013 0.000000943 4 8 0.000000484 0.000000904 0.000000277 5 7 -0.000002095 0.000000899 0.000000917 6 7 -0.000001983 0.000001309 0.000001246 7 7 -0.000003152 0.000002205 0.000001874 8 7 0.000000646 -0.000001087 -0.000000593 9 7 0.000001287 0.000001186 0.000000175 10 6 -0.000002697 0.000002356 0.000001742 11 6 -0.000002465 0.000001244 0.000001119 12 6 -0.000001449 -0.000000342 0.000000242 13 6 -0.000000125 0.000000019 0.000000040 14 6 0.000000620 -0.000001113 -0.000000604 15 6 0.000001901 -0.000000886 -0.000000898 16 6 0.000000156 -0.000001493 -0.000000853 17 6 0.000000172 -0.000002630 -0.000001177 18 6 0.000000444 -0.000001591 -0.000000719 19 6 0.000000988 0.000000864 -0.000000179 20 6 0.000000591 -0.000000954 -0.000000543 21 6 0.000000186 -0.000001523 -0.000000702 22 6 0.000000506 -0.000000981 -0.000000553 23 6 0.000000962 0.000000145 -0.000000155 24 6 0.000001328 0.000000678 0.000000002 25 6 0.000001293 0.000000122 -0.000000248 26 6 0.000000008 0.000000454 0.000000163 27 6 0.000000579 0.000001537 0.000000429 28 6 0.000000572 0.000001905 0.000000698 29 6 0.000000131 0.000001254 0.000000468 30 6 -0.000000413 0.000000137 0.000000166 31 6 -0.000000552 -0.000000222 0.000000096 32 1 -0.000002888 0.000003000 0.000002107 33 1 -0.000002611 0.000000849 0.000001164 34 1 0.000000509 0.000000541 0.000000095 35 1 0.000000140 -0.000001773 -0.000000797 36 1 0.000000037 -0.000003399 -0.000001412 37 1 -0.000000318 -0.000002316 -0.000000897 38 1 0.000000010 -0.000001334 -0.000000588 39 1 0.000001824 0.000001558 0.000000119 40 1 0.000001535 0.000000545 -0.000000250 41 1 0.000000889 0.000002112 0.000000622 42 1 0.000000169 0.000001591 0.000000618 43 1 -0.000000813 -0.000000432 0.000000057 44 1 -0.000001914 -0.000000909 0.000000169 45 1 -0.000001524 -0.000000608 0.000000218 46 1 0.000002335 -0.000000179 -0.000000780 47 1 0.000002374 -0.000001647 -0.000001361 48 1 0.000002010 -0.000000611 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000072 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= -2.36D-11 DEPred=-2.63D-12 R= 8.98D+00 Trust test= 8.98D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.14260686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13678 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08672 0.00000 0.00000 -0.00000 -0.00000 2.08672 A61 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 -0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12097 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23394 -0.00000 0.00000 0.00001 0.00001 1.23395 D6 -0.88610 0.00000 0.00000 0.00001 0.00001 -0.88609 D7 -2.98416 -0.00000 0.00000 0.00001 0.00001 -2.98415 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 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3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.220717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963118 7.946515 6.664022 2 9 0 -2.012782 10.802631 2.890068 3 9 0 2.348984 9.531855 -0.058559 4 8 0 1.107085 8.410640 4.440557 5 7 0 1.134656 11.169483 5.058016 6 7 0 2.181906 10.899872 5.862979 7 7 0 2.704171 12.552642 4.414229 8 7 0 -0.482828 7.355915 6.490467 9 7 0 3.712395 4.226337 12.040528 10 6 0 3.095868 11.753445 5.441918 11 6 0 1.464730 12.150891 4.199213 12 6 0 -0.086662 10.392501 5.137515 13 6 0 -0.045094 9.172603 4.181971 14 6 0 -1.330093 8.307375 4.365557 15 6 0 -1.303025 7.078773 3.446446 16 6 0 -1.462950 7.860289 5.798197 17 6 0 -2.194779 7.255450 8.035234 18 6 0 -0.875931 7.013139 7.769422 19 6 0 2.938012 4.699500 11.321376 20 6 0 0.107561 6.424893 8.696867 21 6 0 -0.142899 6.372999 10.074337 22 6 0 0.779657 5.805094 10.938675 23 6 0 1.975807 5.286777 10.428242 24 6 0 2.242427 5.340829 9.055913 25 6 0 1.310262 5.907819 8.199583 26 6 0 0.060306 9.664761 2.743496 27 6 0 1.174491 9.354237 1.964875 28 6 0 1.264603 9.844104 0.671035 29 6 0 0.284934 10.642506 0.103248 30 6 0 -0.831517 10.958377 0.871058 31 6 0 -0.921438 10.467667 2.162816 32 1 0 4.075741 11.805742 5.894761 33 1 0 0.778468 12.534911 3.456751 34 1 0 0.975853 7.977031 5.303244 35 1 0 -2.195564 8.927414 4.118245 36 1 0 -2.751332 7.050700 8.937698 37 1 0 -1.056955 6.793861 10.479184 38 1 0 0.584539 5.768039 12.004343 39 1 0 3.171477 4.937964 8.668716 40 1 0 1.505920 5.947236 7.134312 41 1 0 1.965222 8.737799 2.372432 42 1 0 0.398069 11.004590 -0.911451 43 1 0 -1.631137 11.579053 0.484339 44 1 0 -0.934601 11.038095 4.903023 45 1 0 -0.171755 10.052254 6.171081 46 1 0 -0.414827 6.478777 3.655076 47 1 0 -2.190652 6.464208 3.610629 48 1 0 -1.282567 7.385415 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827346 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661090 4.226015 4.800154 0.000000 5 N 5.455138 3.839394 5.507791 2.827230 0.000000 6 N 5.986256 5.142282 6.079802 3.061829 1.348105 7 N 7.641737 5.256924 5.408987 4.439320 2.188828 8 N 2.555538 5.213778 7.459464 2.800428 4.383089 9 N 9.343930 12.639470 13.281389 9.058454 10.178776 10 C 7.259309 5.789152 5.979009 4.016507 2.082005 11 C 6.584672 3.952816 5.076404 3.765055 1.345234 12 C 4.072723 2.988170 5.802781 2.416311 1.449703 13 C 4.022280 2.863180 4.882905 1.405336 2.479273 14 C 2.842522 2.978160 5.882836 2.440517 3.840071 15 C 3.723129 3.831505 5.624930 2.927586 5.027262 16 C 1.734242 4.173357 7.185163 2.958234 4.271556 17 C 1.717015 6.252068 9.557054 5.015822 5.938739 18 C 2.539577 6.281781 8.832965 4.119065 5.354379 19 C 8.188857 11.525863 12.377460 8.029354 9.183814 20 C 3.984578 7.574917 9.556918 4.801918 6.066901 21 C 4.696790 8.644757 10.902451 6.119961 7.057045 22 C 6.071796 9.876900 11.717110 7.008681 7.967737 23 C 6.755482 10.156651 11.319582 6.809227 8.009562 24 C 6.293523 9.271231 10.032429 5.658113 7.154267 25 C 4.977550 7.949387 9.077967 4.520583 6.130692 26 C 5.240610 2.369372 3.620390 2.355543 2.962333 27 C 6.417435 3.621123 2.346331 2.650268 3.586673 28 C 7.575643 4.072362 1.343759 4.035954 4.584661 29 C 7.801408 3.615454 2.349474 4.946656 5.054647 30 C 6.868295 2.344365 3.607594 4.794837 4.630445 31 C 5.548470 1.353561 4.062747 3.678909 3.619704 32 H 8.064176 6.863273 6.602596 4.738602 3.123291 33 H 6.733456 3.333616 4.882854 4.252702 2.134318 34 H 4.167511 4.768582 5.749078 0.974407 3.205793 35 H 2.834128 2.249060 6.201931 3.358337 4.123155 36 H 2.452945 7.155157 10.634941 6.079563 6.864197 37 H 4.417865 8.635886 11.407938 6.615290 7.303307 38 H 6.771312 10.731412 12.759043 8.029150 8.816444 39 H 7.120635 9.729524 9.896750 5.847951 7.484492 40 H 4.918394 7.346410 8.080696 3.672022 5.632114 41 H 6.582736 4.511761 2.586023 2.262868 3.716892 42 H 8.833866 4.506055 2.588907 5.989596 6.017000 43 H 7.290953 2.556564 4.508561 5.760934 5.360586 44 H 4.095591 2.295627 6.137425 3.359446 2.079209 45 H 3.531124 3.836338 6.740427 2.706482 2.047883 46 H 4.207351 4.672731 5.545360 2.581722 5.135354 47 H 3.480970 4.401450 6.594065 3.918220 5.940725 48 H 4.619058 3.528802 4.881741 3.306425 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478189 6.440008 0.000000 9 N 9.221744 11.335974 7.628718 0.000000 10 C 1.319547 1.359518 5.765829 10.028913 0.000000 11 C 2.201706 1.320549 5.659914 11.372633 2.088753 12 C 2.435184 3.602513 3.347877 10.005299 3.474669 13 C 3.281581 4.363149 2.970036 10.017044 4.256037 14 C 4.614916 5.856616 2.477574 10.049216 5.711662 15 C 5.708343 6.852553 3.164743 10.351284 6.721959 16 C 4.746391 6.426386 1.301641 8.885747 6.005532 17 C 6.095562 8.072895 2.308068 7.753232 7.412705 18 C 5.300149 7.400037 1.381214 6.860128 6.607795 19 C 8.295203 10.461128 6.488171 1.157900 9.184284 20 C 5.688520 7.914082 2.466488 5.385958 6.922293 21 C 6.605515 8.850459 3.731729 4.830875 7.803724 22 C 7.327056 9.581313 4.877035 3.508206 8.423897 23 C 7.238158 9.460004 5.082548 2.596101 8.242315 24 C 6.411041 8.588870 4.250776 3.508679 7.410193 25 C 5.580329 7.773389 2.869361 4.832234 6.705554 26 C 3.969616 4.256903 4.434586 11.373171 4.567134 27 C 4.312665 4.309182 5.217372 11.586850 4.640874 28 C 5.377023 4.839425 6.565850 12.915741 5.455313 29 C 6.069533 5.299611 7.224105 13.979033 6.134895 30 C 5.831245 5.253268 6.684091 13.810306 6.078589 31 C 4.848583 4.749845 5.348265 12.569638 5.342704 32 H 2.099577 2.151986 6.398154 9.764725 1.080719 33 H 3.230004 2.150677 6.133213 12.301283 3.149908 34 H 3.211054 4.971283 1.980664 8.182136 4.333012 35 H 5.108515 6.102236 3.321221 10.943796 6.143111 36 H 6.971862 8.971937 3.350852 7.706125 8.278045 37 H 6.975593 9.170241 4.068832 5.637080 8.198625 38 H 8.161105 10.398727 5.836391 3.487354 9.230237 39 H 6.663014 8.735123 4.893384 3.488283 7.541136 40 H 5.157698 7.243345 2.520721 5.648095 6.253334 41 H 4.111621 4.389534 4.986056 10.811012 4.449070 42 H 7.006136 6.006449 8.299228 14.989437 6.942925 43 H 6.627998 5.931846 7.431493 14.702424 6.852195 44 H 3.263930 3.971578 4.035161 10.905897 4.128779 45 H 2.520536 4.196358 2.732951 9.136648 3.755408 46 H 5.582467 6.869957 2.968743 9.613702 6.583305 47 H 6.623251 7.853286 3.464862 10.531725 7.699152 48 H 6.029774 6.830696 4.169712 11.309399 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550143 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826965 3.914084 2.550983 1.534589 0.000000 16 C 5.434825 2.956817 2.518863 1.506650 2.483361 17 C 7.216122 4.762565 4.810848 3.914174 4.677972 18 C 6.679939 4.355452 4.268884 3.669823 4.344518 19 C 10.412444 8.933031 8.937486 8.922830 9.255369 20 C 7.406609 5.333725 5.287485 4.936682 5.475787 21 C 8.395570 6.366457 6.524364 6.143404 6.765571 22 C 9.282177 7.446359 7.594298 7.342910 7.879931 23 C 9.283214 7.636360 7.628865 7.537183 7.918805 24 C 8.400553 6.804255 6.608369 6.600206 6.859796 25 C 7.416386 5.607141 5.351356 5.237279 5.549119 26 C 3.205052 2.506498 1.523988 2.531164 3.006684 27 C 3.591348 3.568493 2.536906 3.623829 3.675714 28 C 4.220114 4.698521 3.806954 4.769012 4.684301 29 C 4.521512 5.054150 4.348047 5.121369 5.137974 30 C 4.215621 4.367801 3.843124 4.414512 4.680414 31 C 3.560051 3.090524 2.553852 3.112222 3.643888 32 H 3.132314 4.460524 5.181540 6.618163 7.567669 33 H 1.081516 2.857156 3.536851 4.810823 5.839706 34 H 4.344997 2.644032 1.931056 2.511129 3.073737 35 H 4.878024 2.762763 2.165341 1.093001 2.159957 36 H 8.138818 5.719221 5.868827 4.950113 5.679105 37 H 8.631032 6.513456 6.807141 6.304107 7.042807 38 H 10.121047 8.305991 8.554355 8.274364 8.861068 39 H 8.655390 7.268895 6.957685 7.080554 7.202524 40 H 6.863078 5.126783 4.639499 4.612942 4.771888 41 H 3.903437 3.820203 2.739499 3.875166 3.819334 42 H 5.345153 6.099148 5.430978 6.173194 6.107129 43 H 4.869464 5.044339 4.688179 5.085112 5.397616 44 H 2.736870 1.091228 2.188881 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000142 4.197923 2.769660 2.164779 1.091978 47 H 6.785766 4.710589 3.502179 2.169734 1.092029 48 H 5.787987 4.239836 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487209 3.722257 1.400410 26 C 3.861040 6.236400 5.759129 10.320612 6.778024 27 C 4.886955 7.253009 6.586177 10.598145 7.418835 28 C 6.137007 8.538143 7.936204 11.945585 8.800212 29 C 6.574821 8.974270 8.560965 12.969368 9.574445 30 C 5.854363 8.178972 7.946968 12.751158 9.092725 31 C 4.506401 6.813592 6.585580 11.491141 7.752205 32 H 6.800957 8.037798 7.141600 9.013393 7.249261 33 H 5.688446 7.594433 7.199036 11.309713 8.077206 34 H 2.491258 4.247041 3.231133 7.128126 3.831415 35 H 2.120782 4.258905 4.328622 9.803772 5.703576 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818064 2.735068 2.724640 4.588616 2.160761 38 H 6.861921 5.068612 4.649496 2.673397 3.405637 39 H 6.185287 5.879519 4.636443 2.673570 3.405780 40 H 3.776131 4.027190 2.685652 4.597742 2.150615 41 H 4.925266 7.181246 6.338304 9.865990 6.985622 42 H 7.639987 10.041020 9.639103 13.994553 10.647901 43 H 6.488034 8.719361 8.630778 13.625224 9.850587 44 H 3.343492 5.070227 4.941655 9.816831 6.063084 45 H 2.571174 3.922985 3.505250 8.052836 4.428923 46 H 2.756829 4.791371 4.174446 8.554502 5.069069 47 H 2.695190 4.494799 4.396063 9.427248 5.581501 48 H 3.437663 5.711773 5.399368 10.229818 6.521299 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038546 9.087103 9.049376 7.956421 6.741357 27 C 8.739947 9.658229 9.424166 8.217709 7.125154 28 C 10.121844 11.044148 10.792503 9.567748 8.495614 29 C 10.855153 11.876522 11.753653 10.587244 9.434998 30 C 10.305350 11.424059 11.462455 10.392200 9.154378 31 C 8.942293 10.082113 10.176095 9.154741 7.887665 32 H 8.048632 8.503706 8.213348 7.426239 6.909818 33 H 9.089033 10.063281 10.127722 9.233017 8.166738 34 H 5.156341 6.042671 5.873923 4.757761 3.575227 35 H 6.798051 8.069639 8.394679 7.545854 6.169772 36 H 2.924919 4.245389 5.261083 5.279703 4.283402 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328012 9.131639 8.763888 7.502343 6.511025 42 H 11.934480 12.946267 12.797315 11.611553 10.479509 43 H 11.012989 12.183746 12.307883 11.286798 10.016971 44 H 7.009451 8.170194 8.489769 7.732970 6.498188 45 H 5.364062 6.455502 6.741307 6.028935 4.846395 46 H 6.425889 7.411576 7.280918 6.125762 4.894330 47 H 6.780939 7.934571 8.076235 7.110927 5.798661 48 H 7.825969 8.926849 8.916371 7.805772 6.523898 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535159 5.465449 6.248027 7.018900 7.073670 33 H 3.043394 3.535423 3.903458 3.882107 3.429769 34 H 3.199839 3.616747 5.002670 5.884053 5.639086 35 H 2.742730 4.021995 4.969541 5.021415 4.065669 36 H 7.287438 8.326981 9.605652 10.008370 9.166586 37 H 8.326536 9.166697 10.530594 11.147770 10.474259 38 H 10.060942 10.677068 12.063195 12.864146 12.365066 39 H 8.193304 8.272418 9.574408 10.688366 10.633570 40 H 5.932037 6.200047 7.551011 8.542378 8.354849 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989531 4.916486 4.968057 4.034070 45 H 3.457216 4.471216 5.688318 6.113555 5.417249 46 H 3.347719 3.694723 4.801085 5.517407 5.290671 47 H 4.007777 4.731275 5.657181 5.990694 5.435997 48 H 2.667941 3.178243 3.939110 4.281687 3.911764 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972785 4.165044 0.000000 34 H 4.434555 4.961676 4.921663 0.000000 35 H 2.796333 7.125310 4.721914 3.516438 0.000000 36 H 7.805331 8.858827 8.519204 5.287651 5.201736 37 H 9.092700 8.513545 9.254350 5.685293 6.805147 38 H 11.009547 9.271965 10.903646 7.066647 8.938745 39 H 9.468702 7.461830 9.518649 5.038164 8.088735 40 H 7.144378 6.516330 7.579651 2.784573 5.628420 41 H 3.371823 5.125756 4.123371 3.185479 4.516188 42 H 3.388289 7.777637 4.644112 6.937030 6.028220 43 H 2.134511 7.867179 3.943994 6.556890 4.533767 44 H 2.798982 5.164916 2.695694 3.630444 2.580868 45 H 4.098876 4.603509 3.799223 2.525212 3.094382 46 H 4.288908 7.318330 6.175763 2.625874 3.062902 47 H 4.442381 8.544995 6.759644 3.896195 2.514972 48 H 3.112255 7.776644 5.646730 3.726839 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305008 0.000000 38 H 4.709307 2.464331 0.000000 39 H 6.294099 4.960019 4.302056 0.000000 40 H 4.753318 4.298054 4.959663 2.479336 0.000000 41 H 8.258020 8.867461 10.173469 7.452314 5.538384 42 H 11.070578 12.230858 13.938220 11.673703 9.567574 43 H 9.655055 11.096156 13.091509 11.582452 9.261784 44 H 5.956377 7.008714 8.972738 8.261472 6.070555 45 H 4.828842 5.473615 7.276911 6.600860 4.538015 46 H 5.804519 6.861491 8.438848 6.353918 4.009600 47 H 5.388506 6.969289 8.867963 7.527689 5.133055 48 H 6.710691 8.105674 9.918597 8.071368 5.681029 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965336 4.505837 0.000000 45 H 4.552383 7.168954 6.066296 1.778141 0.000000 46 H 3.523207 6.480505 6.127463 4.755514 4.377112 47 H 4.896288 6.911277 6.020664 4.916136 4.848292 48 H 3.518202 5.184327 4.622905 4.442626 4.751843 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992966396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000011 0.000021 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2366 1278. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000003080 -0.000001187 2 9 -0.000001104 -0.000001264 -0.000000354 3 9 0.000000924 0.000003031 0.000001079 4 8 0.000000367 0.000001140 0.000000114 5 7 -0.000002131 0.000000301 0.000000851 6 7 -0.000002229 0.000001599 0.000001247 7 7 -0.000002908 0.000001933 0.000001505 8 7 0.000000776 -0.000000851 -0.000000657 9 7 0.000001425 0.000001163 0.000000251 10 6 -0.000002607 0.000002474 0.000001854 11 6 -0.000002530 0.000001690 0.000001486 12 6 -0.000001305 0.000000157 0.000000339 13 6 0.000000061 -0.000000503 0.000000131 14 6 0.000000383 -0.000001077 -0.000000641 15 6 0.000001757 -0.000000992 -0.000001075 16 6 0.000000551 -0.000001538 -0.000000753 17 6 0.000000230 -0.000002716 -0.000001241 18 6 0.000000384 -0.000001558 -0.000000718 19 6 0.000000838 0.000000860 -0.000000208 20 6 0.000000521 -0.000000921 -0.000000735 21 6 0.000000175 -0.000001543 -0.000000494 22 6 0.000000133 -0.000000861 -0.000000426 23 6 0.000001196 0.000000064 -0.000000197 24 6 0.000001430 0.000000741 -0.000000189 25 6 0.000001337 0.000000127 -0.000000305 26 6 0.000000145 0.000000420 0.000000182 27 6 0.000000355 0.000001568 0.000000632 28 6 0.000000893 0.000001895 0.000000306 29 6 -0.000000012 0.000001236 0.000000690 30 6 -0.000000503 0.000000173 0.000000167 31 6 -0.000000390 -0.000000256 -0.000000165 32 1 -0.000002873 0.000002950 0.000002106 33 1 -0.000002674 0.000000822 0.000001162 34 1 0.000000514 0.000000552 0.000000160 35 1 0.000000204 -0.000001838 -0.000000712 36 1 -0.000000077 -0.000003399 -0.000001443 37 1 -0.000000306 -0.000002422 -0.000000882 38 1 -0.000000040 -0.000001361 -0.000000582 39 1 0.000001869 0.000001593 0.000000089 40 1 0.000001598 0.000000550 -0.000000202 41 1 0.000000924 0.000002055 0.000000659 42 1 0.000000189 0.000001600 0.000000587 43 1 -0.000000783 -0.000000424 0.000000049 44 1 -0.000001839 -0.000001000 0.000000305 45 1 -0.000001559 -0.000000672 0.000000145 46 1 0.000002370 -0.000000195 -0.000000722 47 1 0.000002424 -0.000001629 -0.000001379 48 1 0.000001991 -0.000000594 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 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 0.000000409 RMS 0.000000080 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.14D-11 DEPred=-4.22D-11 R= 2.69D-01 Trust test= 2.69D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-8.59947289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114449D-03 Quartic linear search produced a step of -0.42605. Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 -0.00000 0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 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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 0.000022 0.000004 NO Predicted change in Energy=-1.979868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963130 7.946491 6.664017 2 9 0 -2.012781 10.802641 2.890068 3 9 0 2.348978 9.531842 -0.058560 4 8 0 1.107077 8.410636 4.440555 5 7 0 1.134666 11.169474 5.058020 6 7 0 2.181910 10.899857 5.862989 7 7 0 2.704196 12.552615 4.414232 8 7 0 -0.482830 7.355924 6.490468 9 7 0 3.712410 4.226369 12.040529 10 6 0 3.095882 11.753419 5.441927 11 6 0 1.464752 12.150877 4.199215 12 6 0 -0.086659 10.392502 5.137517 13 6 0 -0.045098 9.172603 4.181972 14 6 0 -1.330101 8.307382 4.365559 15 6 0 -1.303045 7.078783 3.446442 16 6 0 -1.462956 7.860290 5.798198 17 6 0 -2.194787 7.255427 8.035228 18 6 0 -0.875935 7.013135 7.769419 19 6 0 2.938023 4.699526 11.321376 20 6 0 0.107561 6.424897 8.696866 21 6 0 -0.142912 6.372975 10.074332 22 6 0 0.779647 5.805078 10.938671 23 6 0 1.975815 5.286795 10.428242 24 6 0 2.242447 5.340874 9.055916 25 6 0 1.310278 5.907856 8.199586 26 6 0 0.060303 9.664761 2.743496 27 6 0 1.174485 9.354231 1.964875 28 6 0 1.264599 9.844097 0.671034 29 6 0 0.284934 10.642503 0.103248 30 6 0 -0.831515 10.958380 0.871057 31 6 0 -0.921439 10.467670 2.162815 32 1 0 4.075754 11.805708 5.894774 33 1 0 0.778495 12.534900 3.456750 34 1 0 0.975847 7.977031 5.303245 35 1 0 -2.195570 8.927427 4.118254 36 1 0 -2.751343 7.050666 8.937687 37 1 0 -1.056982 6.793810 10.479177 38 1 0 0.584520 5.768002 12.004336 39 1 0 3.171511 4.938035 8.668722 40 1 0 1.505947 5.947293 7.134318 41 1 0 1.965213 8.737790 2.372432 42 1 0 0.398070 11.004586 -0.911452 43 1 0 -1.631133 11.579060 0.484338 44 1 0 -0.934593 11.038102 4.903024 45 1 0 -0.171756 10.052254 6.171081 46 1 0 -0.414846 6.478785 3.655061 47 1 0 -2.190671 6.464219 3.610631 48 1 0 -1.282597 7.385430 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827364 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661094 4.226016 4.800152 0.000000 5 N 5.455160 3.839401 5.507793 2.827227 0.000000 6 N 5.986272 5.142289 6.079812 3.061830 1.348105 7 N 7.641760 5.256935 5.408985 4.439311 2.188829 8 N 2.555538 5.213778 7.459459 2.800422 4.383077 9 N 9.343930 12.639466 13.281376 9.058446 10.178747 10 C 7.259327 5.789162 5.979016 4.016502 2.082005 11 C 6.584698 3.952827 5.076401 3.765047 1.345234 12 C 4.072746 2.988174 5.802781 2.416311 1.449703 13 C 4.022289 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723115 3.831500 5.624928 2.927590 5.027263 16 C 1.734242 4.173363 7.185161 2.958233 4.271556 17 C 1.717015 6.252081 9.557053 5.015824 5.938752 18 C 2.539577 6.281787 8.832962 4.119063 5.354377 19 C 8.188857 11.525859 12.377447 8.029346 9.183788 20 C 3.984578 7.574919 9.556911 4.801913 6.066890 21 C 4.696790 8.644767 10.902452 6.119965 7.057052 22 C 6.071795 9.876907 11.717109 7.008683 7.967737 23 C 6.755483 10.156649 11.319571 6.809220 8.009539 24 C 6.293524 9.271221 10.032409 5.658096 7.154224 25 C 4.977552 7.949378 9.077948 4.520565 6.130652 26 C 5.240618 2.369373 3.620390 2.355542 2.962336 27 C 6.417439 3.621123 2.346331 2.650266 3.586675 28 C 7.575649 4.072363 1.343759 4.035953 4.584665 29 C 7.801416 3.615453 2.349474 4.946654 5.054653 30 C 6.868307 2.344365 3.607595 4.794837 4.630452 31 C 5.548483 1.353561 4.062746 3.678909 3.619711 32 H 8.064191 6.863283 6.602606 4.738598 3.123292 33 H 6.733485 3.333628 4.882844 4.252693 2.134318 34 H 4.167514 4.768584 5.749077 0.974407 3.205784 35 H 2.834130 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155172 10.634941 6.079566 6.864215 37 H 4.417864 8.635905 11.407948 6.615303 7.303334 38 H 6.771310 10.731423 12.759047 8.029157 8.816454 39 H 7.120636 9.729508 9.896721 5.847926 7.484433 40 H 4.918396 7.346394 8.080667 3.671990 5.632054 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833874 4.506055 2.588907 5.989595 6.017006 43 H 7.290967 2.556563 4.508561 5.760934 5.360594 44 H 4.095622 2.295632 6.137424 3.359446 2.079210 45 H 3.531146 3.836340 6.740427 2.706482 2.047883 46 H 4.207341 4.672722 5.545346 2.581724 5.135352 47 H 3.480946 4.401449 6.594065 3.918221 5.940726 48 H 4.619044 3.528791 4.881746 3.306436 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439992 0.000000 9 N 9.221707 11.335929 7.628718 0.000000 10 C 1.319548 1.359518 5.765811 10.028865 0.000000 11 C 2.201706 1.320549 5.659902 11.372598 2.088753 12 C 2.435184 3.602513 3.347871 10.005284 3.474669 13 C 3.281583 4.363147 2.970032 10.017037 4.256037 14 C 4.614915 5.856614 2.477575 10.049216 5.711660 15 C 5.708346 6.852550 3.164752 10.351299 6.721960 16 C 4.746389 6.426386 1.301641 8.885746 6.005529 17 C 6.095569 8.072909 2.308068 7.753232 7.412713 18 C 5.300141 7.400031 1.381214 6.860128 6.607786 19 C 8.295168 10.461087 6.488171 1.157900 9.184239 20 C 5.688502 7.914064 2.466488 5.385958 6.922271 21 C 6.605518 8.850464 3.731731 4.830875 7.803726 22 C 7.327050 9.581307 4.877036 3.508206 8.423888 23 C 7.238126 9.459968 5.082548 2.596100 8.242276 24 C 6.410986 8.588810 4.250775 3.508679 7.410128 25 C 5.580278 7.773335 2.869359 4.832234 6.705495 26 C 3.969623 4.256904 4.434582 11.373162 4.567139 27 C 4.312674 4.309179 5.217367 11.586839 4.640879 28 C 5.377033 4.839426 6.565846 12.915730 5.455321 29 C 6.069544 5.299618 7.224102 13.979022 6.134905 30 C 5.831255 5.253278 6.684089 13.810298 6.078601 31 C 4.848592 4.749853 5.348264 12.569631 5.342714 32 H 2.099577 2.151986 6.398134 9.764666 1.080719 33 H 3.230004 2.150677 6.133203 12.301252 3.149908 34 H 3.211045 4.971269 1.980659 8.182129 4.333000 35 H 5.108513 6.102237 3.321219 10.943794 6.143110 36 H 6.971874 8.971956 3.350852 7.706126 8.278059 37 H 6.975617 9.170270 4.068835 5.637080 8.198651 38 H 8.161112 10.398735 5.836392 3.487354 9.230242 39 H 6.662940 8.735039 4.893382 3.488283 7.541047 40 H 5.157624 7.243269 2.520718 5.648094 6.253253 41 H 4.111627 4.389526 4.986050 10.811000 4.449071 42 H 7.006147 6.006457 8.299225 14.989426 6.942936 43 H 6.628008 5.931859 7.431492 14.702417 6.852208 44 H 3.263929 3.971581 4.035158 10.905884 4.128779 45 H 2.520535 4.196359 2.732942 9.136635 3.755407 46 H 5.582469 6.869948 2.968758 9.613724 6.583302 47 H 6.623252 7.853284 3.464870 10.531739 7.699151 48 H 6.029782 6.830698 4.169722 11.309417 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956821 2.518863 1.506650 2.483361 17 C 7.216138 4.762581 4.810853 3.914174 4.677966 18 C 6.679937 4.355455 4.268884 3.669824 4.344522 19 C 10.412413 8.933018 8.937479 8.922830 9.255383 20 C 7.406597 5.333721 5.287482 4.936683 5.475795 21 C 8.395578 6.366468 6.524369 6.143406 6.765575 22 C 9.282176 7.446364 7.594301 7.342912 7.879938 23 C 9.283188 7.636348 7.628858 7.537184 7.918818 24 C 8.400505 6.804229 6.608354 6.600206 6.859814 25 C 7.416342 5.607116 5.351340 5.237279 5.549136 26 C 3.205053 2.506499 1.523989 2.531164 3.006681 27 C 3.591345 3.568493 2.536906 3.623828 3.675713 28 C 4.220113 4.698523 3.806954 4.769013 4.684298 29 C 4.521517 5.054151 4.348048 5.121370 5.137969 30 C 4.215629 4.367803 3.843125 4.414513 4.680408 31 C 3.560058 3.090527 2.553853 3.112223 3.643882 32 H 3.132314 4.460523 5.181540 6.618161 7.567670 33 H 1.081516 2.857155 3.536848 4.810823 5.839703 34 H 4.344986 2.644029 1.931056 2.511132 3.073746 35 H 4.878026 2.762761 2.165340 1.093001 2.159957 36 H 8.138840 5.719240 5.868833 4.950113 5.679096 37 H 8.631062 6.513482 6.807155 6.304111 7.042806 38 H 10.121058 8.306004 8.554362 8.274366 8.861073 39 H 8.655322 7.268858 6.957663 7.080552 7.202546 40 H 6.863015 5.126743 4.639473 4.612940 4.771912 41 H 3.903429 3.820202 2.739498 3.875165 3.819334 42 H 5.345157 6.099150 5.430978 6.173195 6.107124 43 H 4.869475 5.044342 4.688180 5.085113 5.397609 44 H 2.736872 1.091228 2.188882 2.811072 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000135 4.197923 2.769658 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169734 1.092029 48 H 5.787989 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402358 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236405 5.759129 10.320604 6.778021 27 C 4.886954 7.253010 6.586174 10.598135 7.418830 28 C 6.137007 8.538145 7.936203 11.945575 8.800208 29 C 6.574822 8.974275 8.560965 12.969359 9.574442 30 C 5.854365 8.178980 7.946970 12.751151 9.092723 31 C 4.506404 6.813601 6.585582 11.491135 7.752205 32 H 6.800952 8.037804 7.141588 9.013339 7.249235 33 H 5.688450 7.594452 7.199038 11.309686 8.077197 34 H 2.491257 4.247041 3.231131 7.128119 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818066 2.735065 2.724641 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776130 4.027193 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338299 9.865979 6.985615 42 H 7.639988 10.041025 9.639102 13.994543 10.647897 43 H 6.488038 8.719371 8.630782 13.625218 9.850587 44 H 3.343500 5.070248 4.941662 9.816819 6.063084 45 H 2.571175 3.923001 3.505252 8.052823 4.428919 46 H 2.756832 4.791369 4.174455 8.554524 5.069083 47 H 2.695187 4.494784 4.396062 9.427261 5.581506 48 H 3.437663 5.711766 5.399372 10.229835 6.521308 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038551 9.087106 9.049369 7.956406 6.741342 27 C 8.739950 9.658230 9.424158 8.217691 7.125136 28 C 10.121848 11.044149 10.792494 9.567730 8.495597 29 C 10.855158 11.876524 11.753646 10.587228 9.434983 30 C 10.305357 11.424063 11.462450 10.392186 9.154365 31 C 8.942300 10.082118 10.176091 9.154728 7.887653 32 H 8.048630 8.503692 8.213301 7.426164 6.909752 33 H 9.089043 10.063282 10.127700 9.232975 8.166701 34 H 5.156344 6.042673 5.873916 4.757745 3.575209 35 H 6.798051 8.069639 8.394677 7.545851 6.169769 36 H 2.924917 4.245387 5.261084 5.279706 4.283406 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131638 8.763877 7.502323 6.511005 42 H 11.934485 12.946269 12.797307 11.611537 10.479494 43 H 11.012997 12.183751 12.307879 11.286785 10.016960 44 H 7.009465 8.170201 8.489760 7.732949 6.498168 45 H 5.364074 6.455508 6.741296 6.028909 4.846369 46 H 6.425900 7.411590 7.280939 6.125788 4.894356 47 H 6.780935 7.934572 8.076246 7.110947 5.798680 48 H 7.825974 8.926858 8.916386 7.805792 6.523916 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465456 6.248037 7.018913 7.073682 33 H 3.043390 3.535414 3.903451 3.882106 3.429774 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065673 36 H 7.287444 8.326983 9.605655 10.008376 9.166596 37 H 8.326550 9.166708 10.530606 11.147784 10.474275 38 H 10.060949 10.677073 12.063201 12.864153 12.365075 39 H 8.193282 8.272392 9.574382 10.688341 10.633549 40 H 5.932012 6.200019 7.550985 8.542354 8.354828 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989530 4.916486 4.968058 4.034072 45 H 3.457216 4.471216 5.688319 6.113556 5.417250 46 H 3.347710 3.694712 4.801071 5.517392 5.290658 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667942 3.178249 3.939112 4.281683 3.911756 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961663 4.921653 0.000000 35 H 2.796337 7.125309 4.721918 3.516438 0.000000 36 H 7.805342 8.858837 8.519229 5.287652 5.201736 37 H 9.092717 8.513569 9.254382 5.685303 6.805149 38 H 11.009557 9.271967 10.903659 7.066652 8.938745 39 H 9.468682 7.461728 9.518589 5.038142 8.088731 40 H 7.144358 6.516241 7.579594 2.784541 5.628416 41 H 3.371822 5.125758 4.123359 3.185477 4.516190 42 H 3.388289 7.777651 4.644111 6.937029 6.028225 43 H 2.134511 7.867193 3.944004 6.556891 4.533772 44 H 2.798984 5.164916 2.695698 3.630443 2.580867 45 H 4.098877 4.603508 3.799224 2.525210 3.094375 46 H 4.288897 7.318327 6.175752 2.625886 3.062902 47 H 4.442380 8.544993 6.759644 3.896201 2.514975 48 H 3.112247 7.776652 5.646727 3.726853 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305000 0.000000 38 H 4.709304 2.464330 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753324 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867470 10.173472 7.452286 5.538353 42 H 11.070584 12.230872 13.938227 11.673678 9.567550 43 H 9.655068 11.096173 13.091519 11.582432 9.261765 44 H 5.956403 7.008743 8.972753 8.261440 6.070522 45 H 4.828862 5.473643 7.276925 6.600824 4.537975 46 H 5.804515 6.861496 8.438859 6.353949 4.009633 47 H 5.388488 6.969276 8.867959 7.527717 5.133086 48 H 6.710682 8.105675 9.918604 8.071393 5.681053 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965337 4.505839 0.000000 45 H 4.552383 7.168955 6.066297 1.778141 0.000000 46 H 3.523198 6.480490 6.127449 4.755514 4.377114 47 H 4.896288 6.911277 6.020663 4.916138 4.848290 48 H 3.518212 5.184322 4.622894 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359454 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993925775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2257 855. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 890. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2400 624. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000111 -0.000002951 -0.000001299 2 9 -0.000000959 -0.000001361 -0.000000316 3 9 0.000001128 0.000003009 0.000000915 4 8 0.000000453 0.000000906 0.000000178 5 7 -0.000002069 0.000000915 0.000000833 6 7 -0.000001984 0.000001267 0.000001188 7 7 -0.000003117 0.000002269 0.000001791 8 7 0.000000572 -0.000001031 -0.000000522 9 7 0.000001233 0.000001212 0.000000123 10 6 -0.000002712 0.000002320 0.000001834 11 6 -0.000002522 0.000001230 0.000001218 12 6 -0.000001548 -0.000000345 0.000000319 13 6 -0.000000084 0.000000053 -0.000000013 14 6 0.000000542 -0.000001178 -0.000000622 15 6 0.000001923 -0.000000861 -0.000000942 16 6 0.000000366 -0.000001536 -0.000000861 17 6 0.000000245 -0.000002726 -0.000001226 18 6 0.000000460 -0.000001590 -0.000000622 19 6 0.000001391 0.000000615 0.000000218 20 6 0.000000632 -0.000000962 -0.000000614 21 6 0.000000208 -0.000001445 -0.000000823 22 6 0.000000220 -0.000000849 -0.000000436 23 6 0.000000833 0.000000226 -0.000000306 24 6 0.000001386 0.000000676 -0.000000289 25 6 0.000001071 0.000000165 -0.000000251 26 6 0.000000039 0.000000409 0.000000180 27 6 0.000000525 0.000001559 0.000000492 28 6 0.000000540 0.000001911 0.000000742 29 6 0.000000133 0.000001245 0.000000455 30 6 -0.000000432 0.000000139 0.000000174 31 6 -0.000000512 -0.000000223 0.000000130 32 1 -0.000002871 0.000003009 0.000002103 33 1 -0.000002607 0.000000826 0.000001171 34 1 0.000000513 0.000000556 0.000000119 35 1 0.000000129 -0.000001770 -0.000000784 36 1 0.000000006 -0.000003381 -0.000001440 37 1 -0.000000273 -0.000002328 -0.000000886 38 1 0.000000048 -0.000001333 -0.000000543 39 1 0.000001858 0.000001509 0.000000130 40 1 0.000001549 0.000000516 -0.000000204 41 1 0.000000900 0.000002110 0.000000614 42 1 0.000000157 0.000001594 0.000000616 43 1 -0.000000807 -0.000000435 0.000000037 44 1 -0.000001868 -0.000000915 0.000000168 45 1 -0.000001490 -0.000000575 0.000000203 46 1 0.000002325 -0.000000187 -0.000000750 47 1 0.000002348 -0.000001656 -0.000001380 48 1 0.000002012 -0.000000606 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003381 RMS 0.000001283 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 0.000000097 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 3.05D-11 DEPred=-1.98D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.27730079D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32158 0.67842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 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-0.00020 D98 -3.13395 0.00000 -0.00000 0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 -0.00000 0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 -0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 -0.00000 0.00000 0.02591 D103 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13967 D117 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.601750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963124 7.946502 6.664019 2 9 0 -2.012782 10.802635 2.890066 3 9 0 2.348984 9.531851 -0.058557 4 8 0 1.107082 8.410639 4.440557 5 7 0 1.134659 11.169480 5.058019 6 7 0 2.181907 10.899866 5.862983 7 7 0 2.704179 12.552633 4.414231 8 7 0 -0.482828 7.355919 6.490467 9 7 0 3.712402 4.226350 12.040528 10 6 0 3.095873 11.753435 5.441921 11 6 0 1.464736 12.150888 4.199217 12 6 0 -0.086661 10.392502 5.137517 13 6 0 -0.045096 9.172603 4.181972 14 6 0 -1.330096 8.307378 4.365558 15 6 0 -1.303033 7.078777 3.446443 16 6 0 -1.462952 7.860289 5.798197 17 6 0 -2.194782 7.255438 8.035231 18 6 0 -0.875932 7.013137 7.769420 19 6 0 2.938016 4.699511 11.321376 20 6 0 0.107561 6.424894 8.696866 21 6 0 -0.142901 6.372996 10.074336 22 6 0 0.779656 5.805095 10.938674 23 6 0 1.975810 5.286784 10.428241 24 6 0 2.242432 5.340840 9.055913 25 6 0 1.310265 5.907827 8.199583 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174489 9.354236 1.964876 28 6 0 1.264603 9.844102 0.671036 29 6 0 0.284936 10.642504 0.103249 30 6 0 -0.831515 10.958378 0.871057 31 6 0 -0.921438 10.467668 2.162815 32 1 0 4.075746 11.805728 5.894764 33 1 0 0.778475 12.534910 3.456755 34 1 0 0.975851 7.977032 5.303245 35 1 0 -2.195566 8.927419 4.118249 36 1 0 -2.751337 7.050682 8.937692 37 1 0 -1.056960 6.793852 10.479182 38 1 0 0.584538 5.768037 12.004342 39 1 0 3.171485 4.937980 8.668716 40 1 0 1.505926 5.947247 7.134312 41 1 0 1.965219 8.737796 2.372434 42 1 0 0.398072 11.004589 -0.911451 43 1 0 -1.631134 11.579055 0.484337 44 1 0 -0.934599 11.038097 4.903026 45 1 0 -0.171756 10.052253 6.171082 46 1 0 -0.414834 6.478782 3.655067 47 1 0 -2.190659 6.464211 3.610629 48 1 0 -1.282581 7.385422 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827356 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661092 4.226016 4.800152 0.000000 5 N 5.455148 3.839398 5.507791 2.827229 0.000000 6 N 5.986264 5.142286 6.079803 3.061829 1.348105 7 N 7.641748 5.256928 5.408985 4.439316 2.188829 8 N 2.555538 5.213779 7.459461 2.800425 4.383083 9 N 9.343929 12.639470 13.281382 9.058450 10.178764 10 C 7.259318 5.789157 5.979008 4.016504 2.082005 11 C 6.584683 3.952821 5.076405 3.765053 1.345234 12 C 4.072734 2.988174 5.802781 2.416310 1.449703 13 C 4.022284 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723123 3.831503 5.624929 2.927588 5.027263 16 C 1.734242 4.173360 7.185162 2.958234 4.271556 17 C 1.717015 6.252075 9.557053 5.015823 5.938745 18 C 2.539577 6.281784 8.832963 4.119064 5.354377 19 C 8.188857 11.525862 12.377453 8.029350 9.183803 20 C 3.984578 7.574919 9.556913 4.801916 6.066896 21 C 4.696790 8.644760 10.902448 6.119960 7.057042 22 C 6.071795 9.876902 11.717106 7.008680 7.967732 23 C 6.755482 10.156651 11.319575 6.809223 8.009552 24 C 6.293523 9.271230 10.032421 5.658108 7.154254 25 C 4.977550 7.949387 9.077960 4.520578 6.130681 26 C 5.240614 2.369373 3.620390 2.355542 2.962335 27 C 6.417437 3.621123 2.346331 2.650266 3.586674 28 C 7.575646 4.072362 1.343759 4.035953 4.584663 29 C 7.801412 3.615453 2.349474 4.946655 5.054650 30 C 6.868301 2.344365 3.607594 4.794837 4.630449 31 C 5.548477 1.353561 4.062746 3.678909 3.619708 32 H 8.064184 6.863278 6.602595 4.738599 3.123292 33 H 6.733468 3.333621 4.882856 4.252701 2.134318 34 H 4.167512 4.768584 5.749077 0.974407 3.205789 35 H 2.834129 2.249061 6.201934 3.358337 4.123154 36 H 2.452944 7.155165 10.634941 6.079564 6.864205 37 H 4.417865 8.635891 11.407937 6.615290 7.303308 38 H 6.771311 10.731415 12.759039 8.029149 8.816440 39 H 7.120635 9.729522 9.896740 5.847944 7.484476 40 H 4.918394 7.346409 8.080687 3.672015 5.632100 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833871 4.506055 2.588907 5.989595 6.017002 43 H 7.290961 2.556563 4.508561 5.760934 5.360590 44 H 4.095604 2.295632 6.137426 3.359446 2.079209 45 H 3.531134 3.836341 6.740426 2.706481 2.047883 46 H 4.207348 4.672726 5.545352 2.581723 5.135353 47 H 3.480959 4.401451 6.594065 3.918220 5.940726 48 H 4.619052 3.528796 4.881745 3.306432 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478182 6.440001 0.000000 9 N 9.221729 11.335956 7.628718 0.000000 10 C 1.319548 1.359518 5.765821 10.028894 0.000000 11 C 2.201706 1.320549 5.659909 11.372619 2.088753 12 C 2.435184 3.602513 3.347874 10.005292 3.474669 13 C 3.281581 4.363148 2.970034 10.017041 4.256037 14 C 4.614915 5.856615 2.477575 10.049216 5.711661 15 C 5.708344 6.852552 3.164747 10.351291 6.721959 16 C 4.746391 6.426386 1.301641 8.885746 6.005531 17 C 6.095566 8.072901 2.308068 7.753232 7.412709 18 C 5.300146 7.400035 1.381214 6.860128 6.607792 19 C 8.295189 10.461112 6.488171 1.157900 9.184266 20 C 5.688513 7.914074 2.466488 5.385958 6.922284 21 C 6.605511 8.850455 3.731729 4.830875 7.803719 22 C 7.327048 9.581305 4.877034 3.508207 8.423888 23 C 7.238145 9.459990 5.082547 2.596101 8.242299 24 C 6.411024 8.588852 4.250776 3.508679 7.410173 25 C 5.580315 7.773374 2.869361 4.832234 6.705537 26 C 3.969618 4.256903 4.434584 11.373167 4.567135 27 C 4.312667 4.309180 5.217369 11.586844 4.640874 28 C 5.377025 4.839424 6.565848 12.915735 5.455314 29 C 6.069536 5.299613 7.224103 13.979027 6.134897 30 C 5.831248 5.253272 6.684090 13.810303 6.078593 31 C 4.848586 4.749848 5.348265 12.569635 5.342708 32 H 2.099577 2.151986 6.398146 9.764702 1.080719 33 H 3.230004 2.150677 6.133208 12.301270 3.149908 34 H 3.211049 4.971277 1.980662 8.182133 4.333007 35 H 5.108514 6.102236 3.321220 10.943795 6.143110 36 H 6.971869 8.971946 3.350852 7.706125 8.278053 37 H 6.975593 9.170243 4.068832 5.637081 8.198626 38 H 8.161100 10.398722 5.836390 3.487354 9.230230 39 H 6.662994 8.735100 4.893384 3.488283 7.541111 40 H 5.157680 7.243327 2.520721 5.648095 6.253314 41 H 4.111621 4.389530 4.986052 10.811005 4.449068 42 H 7.006139 6.006451 8.299227 14.989431 6.942927 43 H 6.628002 5.931851 7.431492 14.702421 6.852200 44 H 3.263930 3.971580 4.035159 10.905891 4.128779 45 H 2.520536 4.196359 2.732945 9.136641 3.755408 46 H 5.582467 6.869952 2.968751 9.613713 6.583303 47 H 6.623251 7.853285 3.464865 10.531730 7.699151 48 H 6.029778 6.830697 4.169717 11.309408 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550983 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216129 4.762572 4.810850 3.914174 4.677970 18 C 6.679938 4.355453 4.268884 3.669823 4.344520 19 C 10.412431 8.933025 8.937483 8.922830 9.255376 20 C 7.406604 5.333723 5.287483 4.936683 5.475791 21 C 8.395567 6.366456 6.524363 6.143404 6.765574 22 C 9.282171 7.446357 7.594297 7.342910 7.879936 23 C 9.283203 7.636354 7.628862 7.537183 7.918811 24 C 8.400539 6.804247 6.608365 6.600207 6.859803 25 C 7.416374 5.607135 5.351351 5.237280 5.549125 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591349 3.568493 2.536906 3.623829 3.675714 28 C 4.220116 4.698522 3.806954 4.769013 4.684300 29 C 4.521516 5.054151 4.348047 5.121370 5.137971 30 C 4.215625 4.367803 3.843125 4.414513 4.680411 31 C 3.560055 3.090527 2.553853 3.112223 3.643885 32 H 3.132314 4.460523 5.181539 6.618161 7.567669 33 H 1.081516 2.857155 3.536851 4.810824 5.839706 34 H 4.344993 2.644030 1.931056 2.511131 3.073742 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138828 5.719229 5.868830 4.950113 5.679101 37 H 8.631034 6.513459 6.807142 6.304107 7.042809 38 H 10.121043 8.305990 8.554354 8.274363 8.861072 39 H 8.655372 7.268885 6.957679 7.080554 7.202532 40 H 6.863064 5.126775 4.639494 4.612943 4.771896 41 H 3.903436 3.820202 2.739498 3.875165 3.819334 42 H 5.345156 6.099149 5.430978 6.173195 6.107126 43 H 4.869470 5.044342 4.688180 5.085113 5.397613 44 H 2.736870 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000139 4.197923 2.769658 2.164778 1.091979 47 H 6.785767 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539873 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487209 3.722256 1.400410 26 C 3.861040 6.236402 5.759129 10.320608 6.778022 27 C 4.886954 7.253009 6.586175 10.598140 7.418832 28 C 6.137007 8.538144 7.936203 11.945580 8.800209 29 C 6.574822 8.974272 8.560964 12.969363 9.574443 30 C 5.854364 8.178976 7.946969 12.751155 9.092724 31 C 4.506403 6.813596 6.585581 11.491139 7.752205 32 H 6.800955 8.037802 7.141595 9.013372 7.249251 33 H 5.688447 7.594440 7.199036 11.309702 8.077202 34 H 2.491258 4.247041 3.231132 7.128122 3.831412 35 H 2.120782 4.258905 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601416 2.936478 37 H 4.818063 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879519 4.636443 2.673570 3.405780 40 H 3.776131 4.027190 2.685653 4.597742 2.150615 41 H 4.925264 7.181244 6.338300 9.865984 6.985617 42 H 7.639987 10.041022 9.639102 13.994548 10.647899 43 H 6.488036 8.719367 8.630780 13.625222 9.850587 44 H 3.343495 5.070235 4.941656 9.816825 6.063082 45 H 2.571174 3.922991 3.505250 8.052829 4.428920 46 H 2.756831 4.791372 4.174452 8.554513 5.069077 47 H 2.695189 4.494792 4.396062 9.427252 5.581502 48 H 3.437663 5.711770 5.399370 10.229827 6.521304 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038545 9.087102 9.049373 7.956417 6.741353 27 C 8.739945 9.658226 9.424161 8.217703 7.125148 28 C 10.121842 11.044145 10.792498 9.567741 8.495609 29 C 10.855152 11.876520 11.753649 10.587239 9.434993 30 C 10.305351 11.424058 11.462453 10.392196 9.154375 31 C 8.942294 10.082113 10.176094 9.154738 7.887662 32 H 8.048625 8.503695 8.213329 7.426215 6.909798 33 H 9.089031 10.063276 10.127713 9.233005 8.166728 34 H 5.156339 6.042669 5.873920 4.757756 3.575222 35 H 6.798050 8.069638 8.394677 7.545853 6.169771 36 H 2.924920 4.245389 5.261083 5.279703 4.283402 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328009 9.131635 8.763882 7.502335 6.511018 42 H 11.934479 12.946265 12.797310 11.611547 10.479504 43 H 11.012990 12.183746 12.307881 11.286795 10.016969 44 H 7.009451 8.170192 8.489764 7.732964 6.498183 45 H 5.364061 6.455499 6.741301 6.028927 4.846387 46 H 6.425896 7.411584 7.280929 6.125773 4.894341 47 H 6.780939 7.934572 8.076238 7.110932 5.798666 48 H 7.825972 8.926854 8.916379 7.805781 6.523906 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535160 5.465448 6.248027 7.018902 7.073673 33 H 3.043396 3.535424 3.903460 3.882111 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969543 5.021418 4.065672 36 H 7.287441 8.326982 9.605653 10.008373 9.166592 37 H 8.326538 9.166697 10.530594 11.147771 10.474262 38 H 10.060941 10.677065 12.063193 12.864144 12.365067 39 H 8.193298 8.272411 9.574400 10.688358 10.633565 40 H 5.932032 6.200040 7.551004 8.542372 8.354845 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347714 3.694716 4.801076 5.517398 5.290663 47 H 4.007777 4.731275 5.657182 5.990695 5.435997 48 H 2.667942 3.178247 3.939112 4.281685 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378848 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961669 4.921660 0.000000 35 H 2.796335 7.125309 4.721916 3.516438 0.000000 36 H 7.805337 8.858834 8.519213 5.287651 5.201736 37 H 9.092703 8.513545 9.254353 5.685292 6.805145 38 H 11.009548 9.271957 10.903643 7.066645 8.938743 39 H 9.468697 7.461800 9.518634 5.038158 8.088734 40 H 7.144375 6.516307 7.579639 2.784567 5.628420 41 H 3.371822 5.125752 4.123371 3.185477 4.516189 42 H 3.388289 7.777639 4.644116 6.937029 6.028223 43 H 2.134511 7.867184 3.944000 6.556891 4.533770 44 H 2.798985 5.164916 2.695695 3.630443 2.580867 45 H 4.098878 4.603509 3.799223 2.525210 3.094379 46 H 4.288902 7.318327 6.175759 2.625880 3.062902 47 H 4.442381 8.544993 6.759646 3.896198 2.514974 48 H 3.112251 7.776647 5.646731 3.726848 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294099 4.960020 4.302056 0.000000 40 H 4.753318 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867460 10.173465 7.452305 5.538375 42 H 11.070581 12.230860 13.938218 11.673695 9.567568 43 H 9.655062 11.096160 13.091510 11.582448 9.261780 44 H 5.956387 7.008716 8.972737 8.261464 6.070549 45 H 4.828850 5.473617 7.276909 6.600850 4.538007 46 H 5.804519 6.861497 8.438856 6.353930 4.009613 47 H 5.388497 6.969286 8.867963 7.527696 5.133062 48 H 6.710687 8.105676 9.918601 8.071379 5.681039 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505841 0.000000 45 H 4.552382 7.168955 6.066298 1.778141 0.000000 46 H 3.523201 6.480496 6.127455 4.755514 4.377112 47 H 4.896288 6.911278 6.020664 4.916137 4.848291 48 H 3.518209 5.184325 4.622899 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992653157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000004 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000009 -0.000003014 -0.000001271 2 9 -0.000001004 -0.000001337 -0.000000287 3 9 0.000001086 0.000002997 0.000000952 4 8 0.000000453 0.000000906 0.000000202 5 7 -0.000002050 0.000000773 0.000000998 6 7 -0.000002133 0.000001386 0.000001100 7 7 -0.000002919 0.000002224 0.000001761 8 7 0.000000549 -0.000000898 -0.000000562 9 7 0.000001273 0.000001226 0.000000140 10 6 -0.000002722 0.000002339 0.000001829 11 6 -0.000002579 0.000001181 0.000001249 12 6 -0.000001446 -0.000000187 0.000000351 13 6 -0.000000064 -0.000000034 0.000000009 14 6 0.000000514 -0.000001129 -0.000000654 15 6 0.000001906 -0.000000881 -0.000000937 16 6 0.000000559 -0.000001625 -0.000000757 17 6 0.000000177 -0.000002761 -0.000001197 18 6 0.000000458 -0.000001531 -0.000000811 19 6 0.000001115 0.000000750 -0.000000017 20 6 0.000000620 -0.000000971 -0.000000626 21 6 0.000000183 -0.000001531 -0.000000652 22 6 0.000000332 -0.000000966 -0.000000493 23 6 0.000000972 0.000000166 -0.000000240 24 6 0.000001408 0.000000722 -0.000000060 25 6 0.000001204 0.000000171 -0.000000287 26 6 0.000000013 0.000000430 0.000000216 27 6 0.000000522 0.000001538 0.000000504 28 6 0.000000590 0.000001937 0.000000614 29 6 0.000000096 0.000001242 0.000000513 30 6 -0.000000423 0.000000140 0.000000186 31 6 -0.000000459 -0.000000209 0.000000014 32 1 -0.000002872 0.000003003 0.000002097 33 1 -0.000002653 0.000000854 0.000001107 34 1 0.000000522 0.000000560 0.000000110 35 1 0.000000125 -0.000001768 -0.000000774 36 1 -0.000000014 -0.000003394 -0.000001442 37 1 -0.000000322 -0.000002384 -0.000000899 38 1 -0.000000001 -0.000001376 -0.000000583 39 1 0.000001857 0.000001594 0.000000122 40 1 0.000001569 0.000000574 -0.000000204 41 1 0.000000908 0.000002086 0.000000622 42 1 0.000000161 0.000001590 0.000000621 43 1 -0.000000792 -0.000000435 0.000000048 44 1 -0.000001879 -0.000000927 0.000000177 45 1 -0.000001513 -0.000000594 0.000000170 46 1 0.000002325 -0.000000185 -0.000000751 47 1 0.000002353 -0.000001655 -0.000001376 48 1 0.000002005 -0.000000599 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000027 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= -2.46D-11 DEPred=-3.60D-11 R= 6.82D-01 Trust test= 6.82D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.72629851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25587 -0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 -0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 -0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A22 1.93154 -0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92743 0.00000 0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 -0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10957 -0.00000 0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 0.00000 -0.00000 -0.00000 2.10285 A56 2.09389 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 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 0.000127 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.762751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946485 6.664016 2 9 0 -2.012780 10.802643 2.890068 3 9 0 2.348978 9.531840 -0.058559 4 8 0 1.107076 8.410634 4.440555 5 7 0 1.134668 11.169472 5.058020 6 7 0 2.181912 10.899853 5.862988 7 7 0 2.704200 12.552611 4.414231 8 7 0 -0.482831 7.355925 6.490469 9 7 0 3.712413 4.226377 12.040530 10 6 0 3.095885 11.753415 5.441926 11 6 0 1.464755 12.150874 4.199215 12 6 0 -0.086657 10.392502 5.137518 13 6 0 -0.045099 9.172603 4.181972 14 6 0 -1.330103 8.307384 4.365560 15 6 0 -1.303050 7.078786 3.446440 16 6 0 -1.462957 7.860290 5.798198 17 6 0 -2.194789 7.255420 8.035226 18 6 0 -0.875936 7.013133 7.769419 19 6 0 2.938025 4.699532 11.321377 20 6 0 0.107560 6.424896 8.696866 21 6 0 -0.142914 6.372971 10.074332 22 6 0 0.779645 5.805076 10.938670 23 6 0 1.975816 5.286799 10.428242 24 6 0 2.242450 5.340882 9.055917 25 6 0 1.310281 5.907862 8.199586 26 6 0 0.060302 9.664762 2.743497 27 6 0 1.174484 9.354231 1.964876 28 6 0 1.264599 9.844097 0.671035 29 6 0 0.284935 10.642503 0.103248 30 6 0 -0.831514 10.958382 0.871058 31 6 0 -0.921438 10.467672 2.162816 32 1 0 4.075757 11.805703 5.894772 33 1 0 0.778498 12.534897 3.456749 34 1 0 0.975846 7.977030 5.303245 35 1 0 -2.195571 8.927430 4.118256 36 1 0 -2.751346 7.050656 8.937684 37 1 0 -1.056987 6.793800 10.479176 38 1 0 0.584516 5.767997 12.004336 39 1 0 3.171516 4.938047 8.668724 40 1 0 1.505952 5.947302 7.134319 41 1 0 1.965212 8.737788 2.372433 42 1 0 0.398071 11.004587 -0.911451 43 1 0 -1.631131 11.579062 0.484339 44 1 0 -0.934591 11.038102 4.903027 45 1 0 -0.171754 10.052253 6.171082 46 1 0 -0.414851 6.478787 3.655057 47 1 0 -2.190676 6.464222 3.610631 48 1 0 -1.282605 7.385434 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827369 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661095 4.226017 4.800151 0.000000 5 N 5.455166 3.839403 5.507792 2.827227 0.000000 6 N 5.986278 5.142290 6.079810 3.061830 1.348105 7 N 7.641766 5.256935 5.408982 4.439310 2.188829 8 N 2.555538 5.213779 7.459458 2.800422 4.383075 9 N 9.343930 12.639465 13.281373 9.058445 10.178742 10 C 7.259333 5.789163 5.979014 4.016502 2.082005 11 C 6.584703 3.952827 5.076399 3.765046 1.345234 12 C 4.072752 2.988176 5.802781 2.416311 1.449702 13 C 4.022291 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440518 3.840071 15 C 3.723112 3.831498 5.624927 2.927591 5.027263 16 C 1.734242 4.173364 7.185161 2.958233 4.271557 17 C 1.717015 6.252085 9.557053 5.015824 5.938757 18 C 2.539577 6.281788 8.832961 4.119063 5.354378 19 C 8.188857 11.525859 12.377445 8.029345 9.183783 20 C 3.984578 7.574920 9.556909 4.801913 6.066889 21 C 4.696789 8.644769 10.902452 6.119966 7.057054 22 C 6.071795 9.876908 11.717108 7.008684 7.967737 23 C 6.755483 10.156648 11.319568 6.809219 8.009535 24 C 6.293525 9.271220 10.032405 5.658094 7.154217 25 C 4.977552 7.949377 9.077945 4.520562 6.130646 26 C 5.240620 2.369373 3.620390 2.355542 2.962335 27 C 6.417440 3.621123 2.346331 2.650265 3.586674 28 C 7.575650 4.072363 1.343759 4.035952 4.584664 29 C 7.801418 3.615453 2.349474 4.946654 5.054652 30 C 6.868310 2.344364 3.607595 4.794837 4.630452 31 C 5.548486 1.353561 4.062746 3.678909 3.619711 32 H 8.064197 6.863284 6.602603 4.738598 3.123292 33 H 6.733490 3.333627 4.882843 4.252692 2.134318 34 H 4.167515 4.768585 5.749075 0.974407 3.205783 35 H 2.834130 2.249062 6.201937 3.358338 4.123154 36 H 2.452943 7.155176 10.634941 6.079567 6.864221 37 H 4.417863 8.635908 11.407949 6.615305 7.303340 38 H 6.771310 10.731425 12.759047 8.029158 8.816456 39 H 7.120637 9.729506 9.896715 5.847922 7.484423 40 H 4.918397 7.346392 8.080662 3.671985 5.632044 41 H 6.582737 4.511761 2.586023 2.262864 3.716890 42 H 8.833876 4.506055 2.588907 5.989594 6.017005 43 H 7.290971 2.556563 4.508561 5.760934 5.360594 44 H 4.095627 2.295635 6.137425 3.359446 2.079210 45 H 3.531152 3.836342 6.740426 2.706482 2.047883 46 H 4.207340 4.672720 5.545343 2.581724 5.135351 47 H 3.480941 4.401449 6.594065 3.918222 5.940726 48 H 4.619041 3.528787 4.881747 3.306439 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478171 6.439991 0.000000 9 N 9.221700 11.335922 7.628718 0.000000 10 C 1.319548 1.359518 5.765810 10.028858 0.000000 11 C 2.201706 1.320549 5.659900 11.372592 2.088753 12 C 2.435184 3.602513 3.347869 10.005279 3.474669 13 C 3.281583 4.363146 2.970031 10.017035 4.256037 14 C 4.614915 5.856614 2.477575 10.049217 5.711661 15 C 5.708347 6.852550 3.164755 10.351304 6.721961 16 C 4.746390 6.426387 1.301641 8.885747 6.005530 17 C 6.095575 8.072913 2.308068 7.753232 7.412718 18 C 5.300143 7.400032 1.381214 6.860128 6.607788 19 C 8.295162 10.461081 6.488171 1.157900 9.184233 20 C 5.688501 7.914063 2.466488 5.385958 6.922270 21 C 6.605521 8.850467 3.731731 4.830875 7.803729 22 C 7.327050 9.581308 4.877036 3.508207 8.423889 23 C 7.238122 9.459964 5.082548 2.596100 8.242271 24 C 6.410977 8.588801 4.250775 3.508679 7.410119 25 C 5.580270 7.773328 2.869359 4.832234 6.705488 26 C 3.969622 4.256903 4.434582 11.373160 4.567139 27 C 4.312672 4.309177 5.217366 11.586837 4.640878 28 C 5.377031 4.839423 6.565845 12.915727 5.455320 29 C 6.069543 5.299615 7.224101 13.979020 6.134904 30 C 5.831254 5.253276 6.684089 13.810296 6.078600 31 C 4.848591 4.749852 5.348264 12.569630 5.342713 32 H 2.099577 2.151986 6.398133 9.764659 1.080719 33 H 3.230004 2.150677 6.133201 12.301247 3.149908 34 H 3.211044 4.971267 1.980659 8.182128 4.332999 35 H 5.108512 6.102236 3.321219 10.943793 6.143109 36 H 6.971880 8.971963 3.350852 7.706127 8.278065 37 H 6.975624 9.170277 4.068835 5.637080 8.198659 38 H 8.161114 10.398738 5.836392 3.487355 9.230245 39 H 6.662928 8.735026 4.893382 3.488284 7.541033 40 H 5.157613 7.243258 2.520718 5.648094 6.253242 41 H 4.111625 4.389524 4.986048 10.810997 4.449070 42 H 7.006145 6.006454 8.299225 14.989423 6.942935 43 H 6.628008 5.931858 7.431492 14.702415 6.852208 44 H 3.263929 3.971581 4.035156 10.905879 4.128779 45 H 2.520535 4.196359 2.732940 9.136630 3.755407 46 H 5.582469 6.869946 2.968763 9.613731 6.583302 47 H 6.623252 7.853284 3.464872 10.531744 7.699151 48 H 6.029784 6.830697 4.169724 11.309422 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755136 2.547508 1.559982 0.000000 15 C 5.826962 3.914086 2.550984 1.534589 0.000000 16 C 5.434828 2.956822 2.518863 1.506650 2.483361 17 C 7.216142 4.762585 4.810854 3.914174 4.677964 18 C 6.679938 4.355456 4.268884 3.669824 4.344523 19 C 10.412407 8.933014 8.937477 8.922831 9.255388 20 C 7.406596 5.333720 5.287481 4.936683 5.475798 21 C 8.395580 6.366469 6.524370 6.143406 6.765577 22 C 9.282176 7.446363 7.594301 7.342912 7.879941 23 C 9.283184 7.636345 7.628857 7.537185 7.918822 24 C 8.400498 6.804224 6.608351 6.600206 6.859819 25 C 7.416336 5.607111 5.351337 5.237279 5.549140 26 C 3.205051 2.506499 1.523989 2.531164 3.006681 27 C 3.591343 3.568493 2.536906 3.623829 3.675712 28 C 4.220111 4.698523 3.806954 4.769013 4.684298 29 C 4.521515 5.054152 4.348048 5.121370 5.137967 30 C 4.215628 4.367804 3.843125 4.414513 4.680406 31 C 3.560057 3.090528 2.553854 3.112223 3.643881 32 H 3.132314 4.460523 5.181540 6.618161 7.567671 33 H 1.081516 2.857155 3.536847 4.810822 5.839701 34 H 4.344984 2.644028 1.931056 2.511133 3.073749 35 H 4.878025 2.762760 2.165340 1.093001 2.159957 36 H 8.138846 5.719245 5.868835 4.950112 5.679094 37 H 8.631068 6.513486 6.807157 6.304111 7.042807 38 H 10.121060 8.306004 8.554363 8.274367 8.861075 39 H 8.655312 7.268850 6.957659 7.080553 7.202552 40 H 6.863005 5.126736 4.639469 4.612940 4.771918 41 H 3.903427 3.820201 2.739497 3.875165 3.819335 42 H 5.345156 6.099150 5.430978 6.173195 6.107122 43 H 4.869474 5.044343 4.688181 5.085113 5.397607 44 H 2.736873 1.091228 2.188882 2.811072 4.234808 45 H 3.312195 1.091452 2.178620 2.765186 4.188677 46 H 6.000133 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239838 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024378 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861041 6.236406 5.759129 10.320602 6.778020 27 C 4.886954 7.253011 6.586174 10.598133 7.418829 28 C 6.137007 8.538146 7.936202 11.945573 8.800207 29 C 6.574822 8.974276 8.560965 12.969357 9.574441 30 C 5.854366 8.178982 7.946971 12.751149 9.092723 31 C 4.506405 6.813603 6.585583 11.491134 7.752205 32 H 6.800954 8.037809 7.141589 9.013332 7.249235 33 H 5.688450 7.594456 7.199038 11.309681 8.077196 34 H 2.491258 4.247042 3.231131 7.128117 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209844 6.601418 2.936480 37 H 4.818066 2.735064 2.724641 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776130 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181243 6.338297 9.865976 6.985613 42 H 7.639988 10.041026 9.639102 13.994541 10.647897 43 H 6.488039 8.719374 8.630783 13.625217 9.850587 44 H 3.343501 5.070252 4.941662 9.816815 6.063082 45 H 2.571177 3.923006 3.505253 8.052818 4.428918 46 H 2.756833 4.791369 4.174458 8.554531 5.069088 47 H 2.695187 4.494781 4.396062 9.427265 5.581507 48 H 3.437663 5.711765 5.399373 10.229841 6.521311 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038552 9.087106 9.049368 7.956403 6.741339 27 C 8.739950 9.658229 9.424156 8.217688 7.125133 28 C 10.121848 11.044148 10.792492 9.567727 8.495594 29 C 10.855158 11.876523 11.753644 10.587225 9.434980 30 C 10.305358 11.424063 11.462449 10.392184 9.154363 31 C 8.942302 10.082118 10.176090 9.154726 7.887651 32 H 8.048633 8.503693 8.213296 7.426154 6.909744 33 H 9.089045 10.063282 10.127696 9.232968 8.166695 34 H 5.156345 6.042673 5.873915 4.757742 3.575206 35 H 6.798051 8.069638 8.394676 7.545850 6.169769 36 H 2.924917 4.245387 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328013 9.131637 8.763875 7.502319 6.511001 42 H 11.934486 12.946269 12.797305 11.611533 10.479491 43 H 11.012998 12.183752 12.307878 11.286783 10.016959 44 H 7.009464 8.170200 8.489756 7.732943 6.498163 45 H 5.364075 6.455507 6.741292 6.028903 4.846363 46 H 6.425903 7.411595 7.280945 6.125796 4.894362 47 H 6.780935 7.934573 8.076250 7.110953 5.798685 48 H 7.825976 8.926861 8.916391 7.805798 6.523921 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535164 5.465454 6.248035 7.018911 7.073681 33 H 3.043388 3.535411 3.903449 3.882104 3.429773 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742733 4.021999 4.969547 5.021421 4.065675 36 H 7.287446 8.326984 9.605656 10.008377 9.166599 37 H 8.326552 9.166710 10.530608 11.147786 10.474278 38 H 10.060950 10.677073 12.063201 12.864153 12.365076 39 H 8.193278 8.272388 9.574377 10.688337 10.633545 40 H 5.932009 6.200014 7.550980 8.542350 8.354825 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989531 4.916488 4.968060 4.034074 45 H 3.457216 4.471216 5.688318 6.113556 5.417251 46 H 3.347707 3.694709 4.801068 5.517388 5.290654 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667942 3.178251 3.939113 4.281682 3.911753 31 32 33 34 35 31 C 0.000000 32 H 6.378855 0.000000 33 H 2.972788 4.165045 0.000000 34 H 4.434555 4.961662 4.921651 0.000000 35 H 2.796338 7.125308 4.721917 3.516439 0.000000 36 H 7.805344 8.858844 8.519234 5.287653 5.201735 37 H 9.092719 8.513577 9.254387 5.685305 6.805148 38 H 11.009558 9.271970 10.903660 7.066653 8.938744 39 H 9.468678 7.461713 9.518579 5.038138 8.088730 40 H 7.144355 6.516229 7.579586 2.784536 5.628416 41 H 3.371822 5.125757 4.123357 3.185476 4.516190 42 H 3.388288 7.777649 4.644109 6.937029 6.028226 43 H 2.134511 7.867193 3.944003 6.556891 4.533773 44 H 2.798986 5.164916 2.695698 3.630442 2.580867 45 H 4.098878 4.603508 3.799225 2.525208 3.094375 46 H 4.288894 7.318328 6.175749 2.625889 3.062902 47 H 4.442380 8.544993 6.759643 3.896202 2.514976 48 H 3.112245 7.776654 5.646724 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304999 0.000000 38 H 4.709304 2.464329 0.000000 39 H 6.294104 4.960020 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479334 0.000000 41 H 8.258017 8.867471 10.173472 7.452281 5.538347 42 H 11.070585 12.230874 13.938227 11.673673 9.567546 43 H 9.655071 11.096176 13.091520 11.582429 9.261762 44 H 5.956407 7.008745 8.972752 8.261432 6.070516 45 H 4.828867 5.473647 7.276925 6.600815 4.537967 46 H 5.804515 6.861499 8.438863 6.353957 4.009641 47 H 5.388483 6.969274 8.867959 7.527724 5.133093 48 H 6.710679 8.105675 9.918606 8.071400 5.681059 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552382 7.168955 6.066299 1.778141 0.000000 46 H 3.523195 6.480486 6.127446 4.755514 4.377115 47 H 4.896288 6.911277 6.020663 4.916139 4.848291 48 H 3.518215 5.184321 4.622891 4.442624 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993898107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000000 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1635 131. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000249 -0.000003015 -0.000001361 2 9 -0.000000906 -0.000001353 -0.000000261 3 9 0.000001179 0.000003000 0.000000874 4 8 0.000000472 0.000000797 0.000000281 5 7 -0.000002059 0.000000980 0.000000717 6 7 -0.000001943 0.000001389 0.000001466 7 7 -0.000003197 0.000002290 0.000001928 8 7 0.000000610 -0.000000959 -0.000000589 9 7 0.000001243 0.000001207 0.000000134 10 6 -0.000002653 0.000002182 0.000001588 11 6 -0.000002488 0.000001267 0.000001214 12 6 -0.000001594 -0.000000592 0.000000239 13 6 -0.000000195 0.000000193 -0.000000052 14 6 0.000000642 -0.000001176 -0.000000568 15 6 0.000001960 -0.000000815 -0.000000870 16 6 0.000000222 -0.000001481 -0.000000945 17 6 0.000000164 -0.000002686 -0.000001212 18 6 0.000000405 -0.000001660 -0.000000526 19 6 0.000001143 0.000000772 -0.000000029 20 6 0.000000663 -0.000000969 -0.000000563 21 6 0.000000206 -0.000001464 -0.000000809 22 6 0.000000518 -0.000000979 -0.000000547 23 6 0.000000879 0.000000183 -0.000000180 24 6 0.000001351 0.000000657 -0.000000003 25 6 0.000001126 0.000000142 -0.000000244 26 6 -0.000000016 0.000000398 0.000000139 27 6 0.000000586 0.000001552 0.000000436 28 6 0.000000418 0.000001920 0.000000861 29 6 0.000000202 0.000001254 0.000000380 30 6 -0.000000407 0.000000132 0.000000177 31 6 -0.000000559 -0.000000275 0.000000195 32 1 -0.000002893 0.000003012 0.000002092 33 1 -0.000002582 0.000000831 0.000001174 34 1 0.000000498 0.000000579 0.000000079 35 1 0.000000133 -0.000001759 -0.000000806 36 1 0.000000048 -0.000003396 -0.000001429 37 1 -0.000000305 -0.000002306 -0.000000905 38 1 0.000000036 -0.000001333 -0.000000586 39 1 0.000001819 0.000001541 0.000000129 40 1 0.000001526 0.000000538 -0.000000249 41 1 0.000000883 0.000002133 0.000000596 42 1 0.000000148 0.000001593 0.000000627 43 1 -0.000000817 -0.000000431 0.000000040 44 1 -0.000001904 -0.000000872 0.000000103 45 1 -0.000001481 -0.000000559 0.000000243 46 1 0.000002314 -0.000000188 -0.000000769 47 1 0.000002333 -0.000001662 -0.000001381 48 1 0.000002022 -0.000000613 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000090 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= 2.36D-11 DEPred=-6.76D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.86887154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-7.831012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963106 7.946531 6.664022 2 9 0 -2.012784 10.802618 2.890067 3 9 0 2.348998 9.531882 -0.058552 4 8 0 1.107094 8.410644 4.440558 5 7 0 1.134640 11.169494 5.058016 6 7 0 2.181901 10.899886 5.862965 7 7 0 2.704130 12.552683 4.414232 8 7 0 -0.482822 7.355901 6.490462 9 7 0 3.712378 4.226304 12.040529 10 6 0 3.095848 11.753476 5.441907 11 6 0 1.464692 12.150918 4.199223 12 6 0 -0.086668 10.392496 5.137517 13 6 0 -0.045089 9.172600 4.181971 14 6 0 -1.330081 8.307362 4.365552 15 6 0 -1.302998 7.078758 3.446444 16 6 0 -1.462942 7.860281 5.798193 17 6 0 -2.194769 7.255467 8.035237 18 6 0 -0.875925 7.013140 7.769421 19 6 0 2.937998 4.699473 11.321377 20 6 0 0.107562 6.424888 8.696868 21 6 0 -0.142867 6.373062 10.074345 22 6 0 0.779684 5.805150 10.938684 23 6 0 1.975798 5.286757 10.428242 24 6 0 2.242387 5.340742 9.055904 25 6 0 1.310227 5.907739 8.199574 26 6 0 0.060312 9.664762 2.743497 27 6 0 1.174501 9.354249 1.964878 28 6 0 1.264613 9.844120 0.671040 29 6 0 0.284939 10.642515 0.103252 30 6 0 -0.831516 10.958376 0.871060 31 6 0 -0.921437 10.467662 2.162816 32 1 0 4.075724 11.805781 5.894741 33 1 0 0.778418 12.534939 3.456773 34 1 0 0.975863 7.977031 5.303243 35 1 0 -2.195556 8.927393 4.118232 36 1 0 -2.751321 7.050727 8.937703 37 1 0 -1.056894 6.793984 10.479196 38 1 0 0.584592 5.768148 12.004358 39 1 0 3.171410 4.937818 8.668702 40 1 0 1.505860 5.947105 7.134297 41 1 0 1.965236 8.737816 2.372436 42 1 0 0.398074 11.004602 -0.911446 43 1 0 -1.631140 11.579047 0.484340 44 1 0 -0.934615 11.038081 4.903027 45 1 0 -0.171755 10.052247 6.171082 46 1 0 -0.414799 6.478767 3.655085 47 1 0 -2.190623 6.464188 3.610620 48 1 0 -1.282531 7.385397 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827326 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661086 4.226015 4.800155 0.000000 5 N 5.455114 3.839385 5.507786 2.827236 0.000000 6 N 5.986242 5.142273 6.079780 3.061825 1.348105 7 N 7.641711 5.256908 5.408989 4.439335 2.188828 8 N 2.555538 5.213778 7.459469 2.800433 4.383101 9 N 9.343928 12.639475 13.281405 9.058464 10.178807 10 C 7.259292 5.789139 5.978989 4.016511 2.082005 11 C 6.584642 3.952802 5.076416 3.765072 1.345234 12 C 4.072697 2.988168 5.802780 2.416311 1.449703 13 C 4.022269 2.863180 4.882906 1.405336 2.479273 14 C 2.842522 2.978160 5.882837 2.440516 3.840072 15 C 3.723143 3.831512 5.624935 2.927581 5.027262 16 C 1.734241 4.173352 7.185165 2.958235 4.271554 17 C 1.717015 6.252053 9.557055 5.015821 5.938722 18 C 2.539576 6.281774 8.832970 4.119067 5.354378 19 C 8.188856 11.525866 12.377474 8.029363 9.183842 20 C 3.984578 7.574914 9.556925 4.801923 6.066911 21 C 4.696792 8.644733 10.902437 6.119943 7.057006 22 C 6.071797 9.876881 11.717101 7.008668 7.967711 23 C 6.755481 10.156652 11.319594 6.809235 8.009586 24 C 6.293520 9.271252 10.032464 5.658146 7.154339 25 C 4.977546 7.949409 9.078001 4.520620 6.130765 26 C 5.240600 2.369372 3.620390 2.355543 2.962329 27 C 6.417430 3.621123 2.346331 2.650268 3.586670 28 C 7.575638 4.072362 1.343759 4.035955 4.584656 29 C 7.801399 3.615454 2.349474 4.946656 5.054640 30 C 6.868282 2.344365 3.607594 4.794837 4.630436 31 C 5.548456 1.353561 4.062747 3.678909 3.619697 32 H 8.064164 6.863260 6.602567 4.738603 3.123291 33 H 6.733419 3.333601 4.882887 4.252724 2.134318 34 H 4.167508 4.768582 5.749079 0.974407 3.205802 35 H 2.834126 2.249058 6.201928 3.358336 4.123156 36 H 2.452946 7.155140 10.634942 6.079561 6.864176 37 H 4.417869 8.635841 11.407906 6.615254 7.303225 38 H 6.771315 10.731381 12.759021 8.029126 8.816391 39 H 7.120630 9.729561 9.896804 5.848002 7.484602 40 H 4.918386 7.346452 8.080754 3.672094 5.632237 41 H 6.582735 4.511761 2.586023 2.262869 3.716892 42 H 8.833858 4.506055 2.588907 5.989597 6.016992 43 H 7.290938 2.556564 4.508560 5.760934 5.360577 44 H 4.095554 2.295626 6.137427 3.359446 2.079208 45 H 3.531100 3.836340 6.740424 2.706479 2.047883 46 H 4.207363 4.672739 5.545374 2.581720 5.135357 47 H 3.480996 4.401454 6.594068 3.918217 5.940726 48 H 4.619073 3.528815 4.881740 3.306415 5.218845 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478206 6.440026 0.000000 9 N 9.221786 11.336029 7.628717 0.000000 10 C 1.319548 1.359518 5.765849 10.028970 0.000000 11 C 2.201706 1.320549 5.659927 11.372672 2.088753 12 C 2.435185 3.602513 3.347881 10.005311 3.474669 13 C 3.281576 4.363153 2.970040 10.017053 4.256036 14 C 4.614915 5.856618 2.477573 10.049214 5.711662 15 C 5.708337 6.852558 3.164734 10.351270 6.721957 16 C 4.746395 6.426388 1.301641 8.885746 6.005536 17 C 6.095555 8.072880 2.308068 7.753230 7.412697 18 C 5.300157 7.400042 1.381214 6.860127 6.607805 19 C 8.295243 10.461178 6.488171 1.157900 9.184337 20 C 5.688540 7.914101 2.466488 5.385958 6.922317 21 C 6.605483 8.850423 3.731724 4.830876 7.803693 22 C 7.327036 9.581292 4.877030 3.508206 8.423880 23 C 7.238193 9.460046 5.082547 2.596101 8.242361 24 C 6.411131 8.588971 4.250780 3.508679 7.410300 25 C 5.580420 7.773484 2.869367 4.832234 6.705655 26 C 3.969604 4.256902 4.434589 11.373180 4.567123 27 C 4.312648 4.309185 5.217377 11.586862 4.640861 28 C 5.377002 4.839423 6.565854 12.915754 5.455294 29 C 6.069514 5.299601 7.224108 13.979044 6.134873 30 C 5.831228 5.253254 6.684093 13.810316 6.078570 31 C 4.848570 4.749834 5.348267 12.569646 5.342690 32 H 2.099577 2.151985 6.398176 9.764794 1.080719 33 H 3.230004 2.150677 6.133223 12.301317 3.149908 34 H 3.211058 4.971302 1.980670 8.182144 4.333024 35 H 5.108517 6.102234 3.321222 10.943798 6.143111 36 H 6.971852 8.971915 3.350852 7.706120 8.278033 37 H 6.975515 9.170153 4.068822 5.637082 8.198543 38 H 8.161056 10.398671 5.836385 3.487353 9.230186 39 H 6.663148 8.735276 4.893390 3.488283 7.541294 40 H 5.157843 7.243498 2.520732 5.648096 6.253494 41 H 4.111603 4.389545 4.986062 10.811026 4.449060 42 H 7.006115 6.006438 8.299231 14.989449 6.942901 43 H 6.627982 5.931828 7.431493 14.702432 6.852175 44 H 3.263932 3.971574 4.035160 10.905906 4.128778 45 H 2.520541 4.196358 2.732956 9.136657 3.755410 46 H 5.582461 6.869969 2.968730 9.613681 6.583306 47 H 6.623249 7.853290 3.464855 10.531709 7.699152 48 H 6.029762 6.830696 4.169704 11.309382 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339179 1.550143 0.000000 14 C 4.755139 2.547506 1.559982 0.000000 15 C 5.826972 3.914083 2.550983 1.534589 0.000000 16 C 5.434824 2.956811 2.518861 1.506650 2.483361 17 C 7.216100 4.762544 4.810841 3.914174 4.677981 18 C 6.679938 4.355444 4.268883 3.669822 4.344517 19 C 10.412480 8.933042 8.937494 8.922828 9.255355 20 C 7.406621 5.333725 5.287487 4.936682 5.475780 21 C 8.395530 6.366419 6.524343 6.143396 6.765573 22 C 9.282151 7.446331 7.594283 7.342904 7.879930 23 C 9.283244 7.636368 7.628871 7.537182 7.918792 24 C 8.400635 6.804299 6.608397 6.600210 6.859774 25 C 7.416465 5.607188 5.351387 5.237285 5.549097 26 C 3.205058 2.506497 1.523988 2.531164 3.006687 27 C 3.591360 3.568493 2.536906 3.623829 3.675717 28 C 4.220122 4.698520 3.806953 4.769013 4.684306 29 C 4.521513 5.054149 4.348047 5.121370 5.137980 30 C 4.215614 4.367800 3.843123 4.414512 4.680421 31 C 3.560045 3.090523 2.553851 3.112222 3.643894 32 H 3.132314 4.460524 5.181537 6.618163 7.567665 33 H 1.081516 2.857155 3.536862 4.810826 5.839718 34 H 4.345014 2.644033 1.931057 2.511128 3.073728 35 H 4.878021 2.762766 2.165340 1.093001 2.159957 36 H 8.138791 5.719197 5.868819 4.950114 5.679116 37 H 8.630944 6.513384 6.807100 6.304094 7.042817 38 H 10.120991 8.305944 8.554329 8.274355 8.861071 39 H 8.655515 7.268966 6.957730 7.080562 7.202494 40 H 6.863210 5.126869 4.639558 4.612953 4.771853 41 H 3.903455 3.820203 2.739499 3.875167 3.819335 42 H 5.345152 6.099147 5.430977 6.173194 6.107136 43 H 4.869453 5.044338 4.688178 5.085112 5.397624 44 H 2.736864 1.091228 2.188880 2.811067 4.234806 45 H 3.312191 1.091452 2.178621 2.765191 4.188675 46 H 6.000156 4.197922 2.769663 2.164779 1.091978 47 H 6.785770 4.710588 3.502178 2.169733 1.092029 48 H 5.787993 4.239835 2.811929 2.173125 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702232 0.000000 20 C 3.595713 2.535418 1.474261 4.228058 0.000000 21 C 4.715920 3.024385 2.501949 3.721252 1.401016 22 C 5.973071 4.402362 3.774190 2.455055 2.421066 23 C 6.315482 5.195760 4.264042 1.438200 2.789858 24 C 5.539876 4.939260 3.765080 2.455090 2.421107 25 C 4.155661 3.758773 2.487208 3.722257 1.400409 26 C 3.861038 6.236394 5.759128 10.320620 6.778026 27 C 4.886956 7.253008 6.586179 10.598156 7.418840 28 C 6.137008 8.538141 7.936206 11.945597 8.800217 29 C 6.574820 8.974265 8.560964 12.969379 9.574449 30 C 5.854360 8.178963 7.946965 12.751166 9.092725 31 C 4.506398 6.813582 6.585576 11.491148 7.752205 32 H 6.800964 8.037797 7.141615 9.013457 7.249292 33 H 5.688441 7.594406 7.199031 11.309744 8.077212 34 H 2.491259 4.247041 3.231136 7.128134 3.831420 35 H 2.120782 4.258904 4.328622 9.803773 5.703577 36 H 3.488815 1.079868 2.209843 6.601412 2.936475 37 H 4.818056 2.735081 2.724640 4.588617 2.160760 38 H 6.861917 5.068618 4.649496 2.673397 3.405636 39 H 6.185291 5.879511 4.636442 2.673570 3.405780 40 H 3.776136 4.027178 2.685650 4.597743 2.150614 41 H 4.925269 7.181248 6.338308 9.866003 6.985630 42 H 7.639986 10.041015 9.639102 13.994564 10.647904 43 H 6.488030 8.719350 8.630774 13.625231 9.850586 44 H 3.343480 5.070197 4.941640 9.816837 6.063078 45 H 2.571171 3.922963 3.505241 8.052843 4.428921 46 H 2.756827 4.791377 4.174441 8.554482 5.069057 47 H 2.695194 4.494816 4.396066 9.427234 5.581497 48 H 3.437663 5.711781 5.399366 10.229803 6.521292 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038526 9.087089 9.049382 7.956450 6.741386 27 C 8.739930 9.658217 9.424176 8.217741 7.125187 28 C 10.121828 11.044136 10.792513 9.567780 8.495646 29 C 10.855134 11.876508 11.753662 10.587274 9.435028 30 C 10.305329 11.424043 11.462461 10.392227 9.154405 31 C 8.942271 10.082097 10.176100 9.154767 7.887691 32 H 8.048605 8.503694 8.213403 7.426359 6.909930 33 H 9.088991 10.063252 10.127746 9.233090 8.166808 34 H 5.156325 6.042660 5.873930 4.757790 3.575262 35 H 6.798045 8.069635 8.394680 7.545860 6.169779 36 H 2.924930 4.245395 5.261079 5.279691 4.283390 37 H 1.084677 2.135869 3.386968 3.875942 3.403728 38 H 2.149434 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409609 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327999 9.131630 8.763899 7.502378 6.511061 42 H 11.934462 12.946254 12.797323 11.611584 10.479539 43 H 11.012967 12.183729 12.307888 11.286823 10.016996 44 H 7.009408 8.170161 8.489772 7.733008 6.498227 45 H 5.364019 6.455470 6.741312 6.028977 4.846442 46 H 6.425887 7.411569 7.280900 6.125732 4.894300 47 H 6.780955 7.934580 8.076223 7.110895 5.798628 48 H 7.825967 8.926844 8.916357 7.805750 6.523878 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432407 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394872 2.381559 2.719010 2.393266 1.384746 32 H 5.535145 5.465430 6.248001 7.018873 7.073646 33 H 3.043411 3.535452 3.903486 3.882125 3.429774 34 H 3.199839 3.616748 5.002670 5.884054 5.639086 35 H 2.742727 4.021993 4.969537 5.021411 4.065664 36 H 7.287431 8.326979 9.605649 10.008364 9.166576 37 H 8.326497 9.166662 10.530558 11.147732 10.474218 38 H 10.060915 10.677044 12.063170 12.864119 12.365038 39 H 8.193350 8.272470 9.574460 10.688415 10.633615 40 H 5.932092 6.200106 7.551068 8.542430 8.354897 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745806 3.989533 4.916488 4.968060 4.034072 45 H 3.457216 4.471214 5.688316 6.113555 5.417250 46 H 3.347729 3.694735 4.801098 5.517422 5.290685 47 H 4.007778 4.731276 5.657183 5.990697 5.435999 48 H 2.667942 3.178241 3.939110 4.281693 3.911774 31 32 33 34 35 31 C 0.000000 32 H 6.378828 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434554 4.961687 4.921683 0.000000 35 H 2.796329 7.125311 4.721910 3.516438 0.000000 36 H 7.805320 8.858821 8.519169 5.287650 5.201736 37 H 9.092658 8.513466 9.254262 5.685261 6.805134 38 H 11.009519 9.271917 10.903588 7.066626 8.938738 39 H 9.468744 7.462008 9.518764 5.038209 8.088746 40 H 7.144427 6.516501 7.579770 2.784646 5.628432 41 H 3.371823 5.125739 4.123404 3.185480 4.516186 42 H 3.388289 7.777607 4.644128 6.937030 6.028215 43 H 2.134511 7.867156 3.943989 6.556890 4.533763 44 H 2.798983 5.164916 2.695684 3.630444 2.580867 45 H 4.098877 4.603513 3.799219 2.525212 3.094391 46 H 4.288919 7.318328 6.175784 2.625864 3.062903 47 H 4.442383 8.544994 6.759651 3.896190 2.514970 48 H 3.112264 7.776631 5.646744 3.726827 2.483875 36 37 38 39 40 36 H 0.000000 37 H 2.305038 0.000000 38 H 4.709320 2.464332 0.000000 39 H 6.294083 4.960020 4.302055 0.000000 40 H 4.753299 4.298053 4.959663 2.479337 0.000000 41 H 8.258021 8.867430 10.173447 7.452369 5.538449 42 H 11.070572 12.230820 13.938193 11.673752 9.567625 43 H 9.655042 11.096114 13.091479 11.582495 9.261829 44 H 5.956344 7.008636 8.972686 8.261535 6.070628 45 H 4.828817 5.473536 7.276859 6.600927 4.538102 46 H 5.804527 6.861498 8.438847 6.353879 4.009553 47 H 5.388527 6.969322 8.867983 7.527641 5.132997 48 H 6.710702 8.105679 9.918596 8.071340 5.680999 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965339 4.505839 0.000000 45 H 4.552381 7.168953 6.066297 1.778142 0.000000 46 H 3.523216 6.480520 6.127476 4.755514 4.377108 47 H 4.896289 6.911280 6.020667 4.916133 4.848294 48 H 3.518195 5.184333 4.622917 4.442628 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359464 0.0722533 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990650119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000017 0.000025 -0.000031 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2385 2215. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 -0.000003058 -0.000001104 2 9 -0.000001217 -0.000001256 -0.000000349 3 9 0.000000804 0.000003044 0.000001179 4 8 0.000000352 0.000001259 0.000000127 5 7 -0.000002229 0.000000199 0.000000987 6 7 -0.000002238 0.000001514 0.000001019 7 7 -0.000002854 0.000001851 0.000001306 8 7 0.000000796 -0.000000945 -0.000000724 9 7 0.000001480 0.000001125 0.000000290 10 6 -0.000002642 0.000002636 0.000002125 11 6 -0.000002500 0.000001702 0.000001434 12 6 -0.000001195 0.000000507 0.000000417 13 6 0.000000239 -0.000000787 0.000000231 14 6 0.000000287 -0.000000984 -0.000000689 15 6 0.000001668 -0.000001100 -0.000001148 16 6 0.000000663 -0.000001568 -0.000000632 17 6 0.000000325 -0.000002707 -0.000001217 18 6 0.000000384 -0.000001481 -0.000000820 19 6 0.000000767 0.000000902 -0.000000256 20 6 0.000000463 -0.000000904 -0.000000831 21 6 0.000000170 -0.000001559 -0.000000348 22 6 -0.000000128 -0.000000770 -0.000000344 23 6 0.000001330 0.000000004 -0.000000205 24 6 0.000001448 0.000000775 -0.000000365 25 6 0.000001422 0.000000108 -0.000000340 26 6 0.000000205 0.000000477 0.000000193 27 6 0.000000251 0.000001569 0.000000728 28 6 0.000001119 0.000001886 0.000000026 29 6 -0.000000105 0.000001231 0.000000813 30 6 -0.000000551 0.000000187 0.000000179 31 6 -0.000000260 -0.000000238 -0.000000354 32 1 -0.000002854 0.000002933 0.000002126 33 1 -0.000002690 0.000000821 0.000001164 34 1 0.000000545 0.000000537 0.000000152 35 1 0.000000202 -0.000001878 -0.000000678 36 1 -0.000000131 -0.000003380 -0.000001439 37 1 -0.000000296 -0.000002453 -0.000000862 38 1 -0.000000064 -0.000001369 -0.000000565 39 1 0.000001907 0.000001595 0.000000070 40 1 0.000001643 0.000000547 -0.000000161 41 1 0.000000933 0.000002029 0.000000683 42 1 0.000000206 0.000001597 0.000000571 43 1 -0.000000780 -0.000000429 0.000000057 44 1 -0.000001816 -0.000001073 0.000000400 45 1 -0.000001606 -0.000000712 0.000000077 46 1 0.000002380 -0.000000189 -0.000000707 47 1 0.000002469 -0.000001603 -0.000001377 48 1 0.000001983 -0.000000594 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003380 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000124 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 1.36D-11 DEPred=-7.83D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.00877115D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53979 0.46021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 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-0.00020 0.00000 0.00000 -0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 0.00000 0.00000 0.00000 -3.13395 D99 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.656762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963115 7.946520 6.664024 2 9 0 -2.012784 10.802626 2.890063 3 9 0 2.348993 9.531860 -0.058552 4 8 0 1.107087 8.410645 4.440560 5 7 0 1.134649 11.169489 5.058018 6 7 0 2.181901 10.899880 5.862978 7 7 0 2.704158 12.552654 4.414229 8 7 0 -0.482826 7.355912 6.490465 9 7 0 3.712392 4.226324 12.040524 10 6 0 3.095859 11.753457 5.441917 11 6 0 1.464717 12.150901 4.199217 12 6 0 -0.086666 10.392502 5.137517 13 6 0 -0.045093 9.172603 4.181973 14 6 0 -1.330091 8.307373 4.365557 15 6 0 -1.303019 7.078770 3.446445 16 6 0 -1.462948 7.860288 5.798197 17 6 0 -2.194775 7.255456 8.035236 18 6 0 -0.875929 7.013140 7.769422 19 6 0 2.938009 4.699490 11.321372 20 6 0 0.107562 6.424892 8.696867 21 6 0 -0.142887 6.373020 10.074339 22 6 0 0.779668 5.805113 10.938676 23 6 0 1.975806 5.286769 10.428239 24 6 0 2.242414 5.340799 9.055907 25 6 0 1.310250 5.907792 8.199578 26 6 0 0.060308 9.664762 2.743497 27 6 0 1.174495 9.354240 1.964879 28 6 0 1.264609 9.844107 0.671038 29 6 0 0.284939 10.642504 0.103249 30 6 0 -0.831515 10.958373 0.871056 31 6 0 -0.921438 10.467663 2.162813 32 1 0 4.075734 11.805756 5.894758 33 1 0 0.778451 12.534920 3.456758 34 1 0 0.975855 7.977034 5.303247 35 1 0 -2.195562 8.927409 4.118243 36 1 0 -2.751329 7.050709 8.937700 37 1 0 -1.056933 6.793902 10.479189 38 1 0 0.584560 5.768076 12.004347 39 1 0 3.171454 4.937913 8.668707 40 1 0 1.505900 5.947192 7.134305 41 1 0 1.965227 8.737805 2.372439 42 1 0 0.398076 11.004588 -0.911450 43 1 0 -1.631135 11.579046 0.484334 44 1 0 -0.934608 11.038092 4.903026 45 1 0 -0.171758 10.052253 6.171082 46 1 0 -0.414817 6.478779 3.655074 47 1 0 -2.190642 6.464201 3.610630 48 1 0 -1.282563 7.385412 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827344 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661089 4.226016 4.800153 0.000000 5 N 5.455130 3.839394 5.507790 2.827231 0.000000 6 N 5.986251 5.142282 6.079796 3.061828 1.348105 7 N 7.641730 5.256921 5.408984 4.439321 2.188829 8 N 2.555538 5.213780 7.459462 2.800428 4.383093 9 N 9.343929 12.639474 13.281385 9.058454 10.178786 10 C 7.259303 5.789152 5.979001 4.016506 2.082005 11 C 6.584663 3.952815 5.076408 3.765058 1.345234 12 C 4.072715 2.988174 5.802781 2.416310 1.449703 13 C 4.022277 2.863182 4.882905 1.405336 2.479273 14 C 2.842523 2.978161 5.882836 2.440518 3.840072 15 C 3.723134 3.831505 5.624930 2.927587 5.027263 16 C 1.734242 4.173358 7.185162 2.958234 4.271555 17 C 1.717015 6.252067 9.557053 5.015820 5.938733 18 C 2.539576 6.281782 8.832963 4.119064 5.354378 19 C 8.188856 11.525867 12.377456 8.029353 9.183823 20 C 3.984578 7.574919 9.556915 4.801917 6.066904 21 C 4.696791 8.644753 10.902441 6.119952 7.057031 22 C 6.071796 9.876897 11.717101 7.008674 7.967728 23 C 6.755481 10.156654 11.319578 6.809226 8.009570 24 C 6.293522 9.271240 10.032433 5.658122 7.154291 25 C 4.977549 7.949397 9.077972 4.520593 6.130717 26 C 5.240608 2.369373 3.620390 2.355542 2.962333 27 C 6.417434 3.621123 2.346331 2.650267 3.586673 28 C 7.575643 4.072362 1.343759 4.035954 4.584661 29 C 7.801407 3.615453 2.349474 4.946655 5.054647 30 C 6.868294 2.344365 3.607594 4.794837 4.630445 31 C 5.548469 1.353561 4.062746 3.678909 3.619704 32 H 8.064171 6.863272 6.602585 4.738600 3.123292 33 H 6.733446 3.333614 4.882865 4.252707 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205795 35 H 2.834128 2.249060 6.201932 3.358337 4.123155 36 H 2.452945 7.155155 10.634940 6.079561 6.864190 37 H 4.417866 8.635876 11.407924 6.615275 7.303279 38 H 6.771312 10.731406 12.759029 8.029139 8.816425 39 H 7.120633 9.729538 9.896759 5.847966 7.484530 40 H 4.918391 7.346426 8.080708 3.672045 5.632156 41 H 6.582734 4.511761 2.586023 2.262866 3.716891 42 H 8.833866 4.506055 2.588907 5.989596 6.016999 43 H 7.290952 2.556563 4.508561 5.760934 5.360586 44 H 4.095579 2.295633 6.137428 3.359446 2.079209 45 H 3.531116 3.836343 6.740425 2.706479 2.047883 46 H 4.207358 4.672729 5.545356 2.581722 5.135354 47 H 3.480977 4.401452 6.594066 3.918220 5.940726 48 H 4.619062 3.528800 4.881744 3.306429 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478194 6.440012 0.000000 9 N 9.221758 11.335991 7.628717 0.000000 10 C 1.319548 1.359518 5.765835 10.028931 0.000000 11 C 2.201706 1.320548 5.659918 11.372645 2.088753 12 C 2.435185 3.602513 3.347879 10.005304 3.474669 13 C 3.281580 4.363149 2.970037 10.017045 4.256036 14 C 4.614916 5.856615 2.477574 10.049214 5.711662 15 C 5.708343 6.852553 3.164741 10.351279 6.721959 16 C 4.746392 6.426386 1.301641 8.885746 6.005533 17 C 6.095558 8.072890 2.308068 7.753231 7.412701 18 C 5.300151 7.400038 1.381214 6.860127 6.607797 19 C 8.295216 10.461143 6.488170 1.157900 9.184300 20 C 5.688526 7.914087 2.466488 5.385958 6.922299 21 C 6.605502 8.850446 3.731727 4.830875 7.803711 22 C 7.327047 9.581304 4.877033 3.508207 8.423889 23 C 7.238169 9.460016 5.082547 2.596100 8.242328 24 C 6.411071 8.588902 4.250777 3.508679 7.410228 25 C 5.580360 7.773419 2.869362 4.832234 6.705587 26 C 3.969614 4.256901 4.434586 11.373171 4.567131 27 C 4.312661 4.309180 5.217371 11.586848 4.640869 28 C 5.377018 4.839422 6.565849 12.915739 5.455307 29 C 6.069529 5.299607 7.224104 13.979031 6.134889 30 C 5.831242 5.253264 6.684091 13.810307 6.078585 31 C 4.848582 4.749842 5.348266 12.569640 5.342702 32 H 2.099577 2.151986 6.398160 9.764745 1.080719 33 H 3.230004 2.150677 6.133215 12.301293 3.149908 34 H 3.211055 4.971286 1.980665 8.182136 4.333015 35 H 5.108515 6.102235 3.321221 10.943795 6.143110 36 H 6.971857 8.971930 3.350852 7.706124 8.278040 37 H 6.975564 9.170211 4.068829 5.637081 8.198596 38 H 8.161086 10.398707 5.836388 3.487354 9.230217 39 H 6.663061 8.735172 4.893386 3.488283 7.541189 40 H 5.157749 7.243395 2.520725 5.648095 6.253388 41 H 4.111615 4.389533 4.986054 10.811009 4.449065 42 H 7.006131 6.006445 8.299228 14.989436 6.942918 43 H 6.627996 5.931842 7.431493 14.702426 6.852191 44 H 3.263930 3.971579 4.035161 10.905901 4.128779 45 H 2.520537 4.196359 2.732952 9.136652 3.755409 46 H 5.582466 6.869955 2.968742 9.613697 6.583304 47 H 6.623251 7.853286 3.464857 10.531714 7.699152 48 H 6.029775 6.830697 4.169711 11.309395 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559983 0.000000 15 C 5.826967 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483362 17 C 7.216115 4.762558 4.810845 3.914174 4.677975 18 C 6.679938 4.355450 4.268883 3.669823 4.344518 19 C 10.412455 8.933035 8.937487 8.922828 9.255364 20 C 7.406612 5.333726 5.287484 4.936682 5.475785 21 C 8.395556 6.366444 6.524355 6.143401 6.765573 22 C 9.282168 7.446350 7.594292 7.342907 7.879931 23 C 9.283223 7.636363 7.628865 7.537182 7.918801 24 C 8.400580 6.804271 6.608377 6.600207 6.859788 25 C 7.416412 5.607158 5.351365 5.237281 5.549111 26 C 3.205054 2.506499 1.523988 2.531164 3.006684 27 C 3.591351 3.568493 2.536906 3.623829 3.675715 28 C 4.220117 4.698522 3.806954 4.769013 4.684302 29 C 4.521514 5.054151 4.348047 5.121370 5.137974 30 C 4.215621 4.367803 3.843124 4.414512 4.680413 31 C 3.560051 3.090527 2.553853 3.112223 3.643887 32 H 3.132314 4.460524 5.181538 6.618163 7.567668 33 H 1.081516 2.857155 3.536854 4.810823 5.839709 34 H 4.345001 2.644032 1.931056 2.511130 3.073737 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138810 5.719214 5.868824 4.950113 5.679109 37 H 8.631002 6.513432 6.807126 6.304102 7.042811 38 H 10.121027 8.305975 8.554345 8.274360 8.861070 39 H 8.655431 7.268920 6.957698 7.080556 7.202513 40 H 6.863123 5.126814 4.639518 4.612945 4.771876 41 H 3.903441 3.820202 2.739498 3.875165 3.819334 42 H 5.345154 6.099149 5.430978 6.173194 6.107129 43 H 4.869464 5.044342 4.688180 5.085112 5.397615 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312194 1.091452 2.178620 2.765188 4.188676 46 H 6.000143 4.197922 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787991 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765080 2.455089 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861039 6.236398 5.759128 10.320612 6.778023 27 C 4.886955 7.253007 6.586175 10.598144 7.418833 28 C 6.137007 8.538142 7.936203 11.945583 8.800211 29 C 6.574821 8.974269 8.560964 12.969367 9.574444 30 C 5.854363 8.178971 7.946967 12.751159 9.092725 31 C 4.506401 6.813590 6.585579 11.491143 7.752206 32 H 6.800958 8.037796 7.141603 9.013411 7.249269 33 H 5.688444 7.594425 7.199034 11.309722 8.077207 34 H 2.491258 4.247039 3.231132 7.128125 3.831414 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735073 2.724640 4.588616 2.160761 38 H 6.861920 5.068614 4.649495 2.673397 3.405637 39 H 6.185288 5.879516 4.636442 2.673570 3.405780 40 H 3.776133 4.027186 2.685652 4.597742 2.150615 41 H 4.925265 7.181243 6.338301 9.865987 6.985619 42 H 7.639987 10.041019 9.639102 13.994551 10.647900 43 H 6.488034 8.719361 8.630779 13.625226 9.850587 44 H 3.343488 5.070217 4.941650 9.816833 6.063082 45 H 2.571173 3.922977 3.505247 8.052839 4.428923 46 H 2.756831 4.791377 4.174448 8.554498 5.069068 47 H 2.695190 4.494802 4.396061 9.427238 5.581496 48 H 3.437664 5.711775 5.399368 10.229815 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038538 9.087097 9.049376 7.956428 6.741365 27 C 8.739938 9.658221 9.424165 8.217715 7.125160 28 C 10.121835 11.044140 10.792501 9.567753 8.495620 29 C 10.855145 11.876514 11.753652 10.587250 9.435004 30 C 10.305343 11.424053 11.462456 10.392207 9.154385 31 C 8.942286 10.082108 10.176097 9.154749 7.887673 32 H 8.048619 8.503698 8.213363 7.426277 6.909853 33 H 9.089019 10.063270 10.127729 9.233040 8.166761 34 H 5.156332 6.042664 5.873923 4.757768 3.575236 35 H 6.798048 8.069637 8.394678 7.545855 6.169774 36 H 2.924924 4.245391 5.261082 5.279699 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328002 9.131629 8.763885 7.502348 6.511031 42 H 11.934472 12.946260 12.797313 11.611559 10.479515 43 H 11.012983 12.183741 12.307885 11.286805 10.016979 44 H 7.009437 8.170183 8.489770 7.732984 6.498202 45 H 5.364048 6.455491 6.741309 6.028950 4.846412 46 H 6.425892 7.411577 7.280915 6.125754 4.894323 47 H 6.780941 7.934570 8.076226 7.110911 5.798645 48 H 7.825970 8.926849 8.916369 7.805767 6.523894 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535155 5.465442 6.248018 7.018892 7.073664 33 H 3.043399 3.535431 3.903467 3.882114 3.429773 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287436 8.326979 9.605651 10.008369 9.166585 37 H 8.326523 9.166682 10.530580 11.147757 10.474247 38 H 10.060931 10.677056 12.063183 12.864135 12.365057 39 H 8.193317 8.272430 9.574419 10.688377 10.633582 40 H 5.932053 6.200063 7.551025 8.542392 8.354863 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989534 4.916490 4.968062 4.034076 45 H 3.457216 4.471215 5.688318 6.113556 5.417252 46 H 3.347717 3.694720 4.801081 5.517403 5.290668 47 H 4.007778 4.731276 5.657183 5.990696 5.435999 48 H 2.667943 3.178247 3.939113 4.281688 3.911763 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961677 4.921668 0.000000 35 H 2.796334 7.125310 4.721912 3.516438 0.000000 36 H 7.805330 8.858823 8.519193 5.287649 5.201735 37 H 9.092688 8.513515 9.254321 5.685279 6.805142 38 H 11.009538 9.271945 10.903626 7.066636 8.938742 39 H 9.468715 7.461888 9.518687 5.038177 8.088737 40 H 7.144394 6.516387 7.579690 2.784597 5.628423 41 H 3.371822 5.125747 4.123380 3.185477 4.516188 42 H 3.388289 7.777628 4.644119 6.937029 6.028221 43 H 2.134511 7.867175 3.943996 6.556891 4.533768 44 H 2.798987 5.164917 2.695693 3.630444 2.580867 45 H 4.098878 4.603510 3.799222 2.525211 3.094383 46 H 4.288905 7.318327 6.175765 2.625874 3.062902 47 H 4.442383 8.544993 6.759647 3.896193 2.514974 48 H 3.112254 7.776644 5.646734 3.726842 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305019 0.000000 38 H 4.709312 2.464331 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753312 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867446 10.173455 7.452325 5.538400 42 H 11.070577 12.230845 13.938208 11.673714 9.567587 43 H 9.655055 11.096145 13.091501 11.582465 9.261798 44 H 5.956366 7.008688 8.972720 8.261494 6.070581 45 H 4.828833 5.473588 7.276893 6.600884 4.538046 46 H 5.804526 6.861498 8.438851 6.353906 4.009587 47 H 5.388510 6.969297 8.867966 7.527667 5.133031 48 H 6.710694 8.105677 9.918598 8.071361 5.681022 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505843 0.000000 45 H 4.552380 7.168955 6.066299 1.778141 0.000000 46 H 3.523204 6.480501 6.127459 4.755513 4.377110 47 H 4.896288 6.911279 6.020666 4.916136 4.848292 48 H 3.518207 5.184327 4.622903 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991794350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000016 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1218 610. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000141 -0.000003009 -0.000001302 2 9 -0.000000945 -0.000001350 -0.000000320 3 9 0.000001113 0.000002999 0.000000929 4 8 0.000000448 0.000000922 0.000000156 5 7 -0.000002094 0.000000817 0.000000836 6 7 -0.000001975 0.000001320 0.000001260 7 7 -0.000003104 0.000002198 0.000001833 8 7 0.000000606 -0.000000904 -0.000000648 9 7 0.000001295 0.000001200 0.000000176 10 6 -0.000002720 0.000002346 0.000001729 11 6 -0.000002425 0.000001337 0.000001232 12 6 -0.000001553 -0.000000341 0.000000317 13 6 -0.000000110 0.000000004 0.000000002 14 6 0.000000539 -0.000001160 -0.000000585 15 6 0.000001915 -0.000000872 -0.000000931 16 6 0.000000373 -0.000001551 -0.000000861 17 6 0.000000175 -0.000002732 -0.000001250 18 6 0.000000378 -0.000001589 -0.000000566 19 6 0.000000958 0.000000851 -0.000000177 20 6 0.000000636 -0.000000959 -0.000000642 21 6 0.000000217 -0.000001517 -0.000000637 22 6 0.000000529 -0.000001009 -0.000000551 23 6 0.000000978 0.000000156 -0.000000204 24 6 0.000001370 0.000000665 0.000000114 25 6 0.000001226 0.000000123 -0.000000252 26 6 0.000000041 0.000000401 0.000000208 27 6 0.000000557 0.000001547 0.000000455 28 6 0.000000535 0.000001927 0.000000711 29 6 0.000000146 0.000001230 0.000000477 30 6 -0.000000418 0.000000142 0.000000168 31 6 -0.000000576 -0.000000185 0.000000109 32 1 -0.000002885 0.000002993 0.000002097 33 1 -0.000002640 0.000000826 0.000001150 34 1 0.000000513 0.000000545 0.000000141 35 1 0.000000144 -0.000001765 -0.000000776 36 1 0.000000001 -0.000003388 -0.000001432 37 1 -0.000000324 -0.000002330 -0.000000900 38 1 0.000000008 -0.000001329 -0.000000607 39 1 0.000001805 0.000001570 0.000000109 40 1 0.000001546 0.000000545 -0.000000252 41 1 0.000000903 0.000002095 0.000000618 42 1 0.000000155 0.000001594 0.000000620 43 1 -0.000000798 -0.000000432 0.000000043 44 1 -0.000001876 -0.000000908 0.000000162 45 1 -0.000001489 -0.000000583 0.000000206 46 1 0.000002322 -0.000000189 -0.000000754 47 1 0.000002352 -0.000001651 -0.000001377 48 1 0.000002007 -0.000000601 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003388 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 0.000000215 RMS 0.000000055 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= 2.27D-12 DEPred=-4.66D-11 R=-4.88D-02 Trust test=-4.88D-02 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-5.64967255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 -0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06255 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00636 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10958 -0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07966 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08671 0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 -0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 -0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 -0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 0.00000 0.00000 0.00000 0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 -0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12099 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23395 -0.00000 0.00000 0.00000 0.00000 1.23395 D6 -0.88609 0.00000 0.00000 0.00000 0.00000 -0.88609 D7 -2.98415 -0.00000 0.00000 0.00000 0.00000 -2.98415 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00630 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 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0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.201581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.946532 6.664023 2 9 0 -2.012784 10.802616 2.890065 3 9 0 2.349003 9.531882 -0.058548 4 8 0 1.107095 8.410645 4.440559 5 7 0 1.134637 11.169495 5.058016 6 7 0 2.181901 10.899888 5.862963 7 7 0 2.704122 12.552690 4.414232 8 7 0 -0.482823 7.355899 6.490461 9 7 0 3.712377 4.226302 12.040527 10 6 0 3.095844 11.753483 5.441905 11 6 0 1.464686 12.150923 4.199225 12 6 0 -0.086669 10.392495 5.137518 13 6 0 -0.045088 9.172599 4.181972 14 6 0 -1.330081 8.307361 4.365551 15 6 0 -1.302997 7.078757 3.446443 16 6 0 -1.462942 7.860280 5.798192 17 6 0 -2.194769 7.255469 8.035237 18 6 0 -0.875925 7.013140 7.769421 19 6 0 2.937998 4.699471 11.321375 20 6 0 0.107562 6.424887 8.696867 21 6 0 -0.142862 6.373070 10.074346 22 6 0 0.779689 5.805158 10.938684 23 6 0 1.975798 5.286755 10.428241 24 6 0 2.242382 5.340730 9.055902 25 6 0 1.310222 5.907728 8.199572 26 6 0 0.060313 9.664762 2.743498 27 6 0 1.174503 9.354249 1.964881 28 6 0 1.264616 9.844120 0.671042 29 6 0 0.284943 10.642514 0.103253 30 6 0 -0.831513 10.958375 0.871060 31 6 0 -0.921436 10.467661 2.162816 32 1 0 4.075722 11.805789 5.894737 33 1 0 0.778408 12.534943 3.456777 34 1 0 0.975864 7.977030 5.303244 35 1 0 -2.195556 8.927392 4.118232 36 1 0 -2.751320 7.050730 8.937704 37 1 0 -1.056885 6.794000 10.479198 38 1 0 0.584601 5.768164 12.004359 39 1 0 3.171401 4.937798 8.668698 40 1 0 1.505852 5.947087 7.134294 41 1 0 1.965238 8.737816 2.372439 42 1 0 0.398079 11.004602 -0.911444 43 1 0 -1.631137 11.579046 0.484339 44 1 0 -0.934618 11.038078 4.903031 45 1 0 -0.171754 10.052244 6.171084 46 1 0 -0.414797 6.478768 3.655082 47 1 0 -2.190621 6.464186 3.610620 48 1 0 -1.282532 7.385397 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827326 0.000000 3 F 8.713483 5.416112 0.000000 4 O 4.661086 4.226015 4.800154 0.000000 5 N 5.455111 3.839384 5.507785 2.827236 0.000000 6 N 5.986242 5.142272 6.079775 3.061825 1.348105 7 N 7.641709 5.256905 5.408989 4.439339 2.188828 8 N 2.555538 5.213779 7.459468 2.800433 4.383103 9 N 9.343928 12.639475 13.281400 9.058462 10.178808 10 C 7.259291 5.789137 5.978985 4.016513 2.082005 11 C 6.584638 3.952800 5.076419 3.765075 1.345234 12 C 4.072694 2.988171 5.802781 2.416310 1.449703 13 C 4.022268 2.863181 4.882905 1.405336 2.479274 14 C 2.842523 2.978160 5.882837 2.440517 3.840072 15 C 3.723146 3.831512 5.624934 2.927582 5.027262 16 C 1.734241 4.173352 7.185164 2.958236 4.271555 17 C 1.717015 6.252053 9.557054 5.015820 5.938720 18 C 2.539576 6.281774 8.832968 4.119066 5.354378 19 C 8.188855 11.525866 12.377470 8.029361 9.183843 20 C 3.984578 7.574914 9.556922 4.801922 6.066912 21 C 4.696792 8.644731 10.902432 6.119939 7.057001 22 C 6.071797 9.876879 11.717096 7.008664 7.967706 23 C 6.755480 10.156653 11.319590 6.809233 8.009587 24 C 6.293519 9.271255 10.032463 5.658148 7.154347 25 C 4.977546 7.949413 9.078001 4.520622 6.130774 26 C 5.240600 2.369372 3.620390 2.355542 2.962328 27 C 6.417430 3.621123 2.346331 2.650267 3.586669 28 C 7.575638 4.072362 1.343759 4.035954 4.584654 29 C 7.801399 3.615453 2.349474 4.946655 5.054638 30 C 6.868283 2.344365 3.607594 4.794837 4.630435 31 C 5.548456 1.353561 4.062747 3.678909 3.619695 32 H 8.064164 6.863258 6.602562 4.738605 3.123291 33 H 6.733413 3.333597 4.882894 4.252728 2.134318 34 H 4.167508 4.768583 5.749077 0.974407 3.205804 35 H 2.834126 2.249059 6.201928 3.358337 4.123155 36 H 2.452946 7.155140 10.634941 6.079560 6.864173 37 H 4.417869 8.635837 11.407899 6.615248 7.303214 38 H 6.771315 10.731378 12.759014 8.029121 8.816382 39 H 7.120630 9.729566 9.896806 5.848006 7.484615 40 H 4.918386 7.346458 8.080757 3.672101 5.632253 41 H 6.582734 4.511761 2.586023 2.262868 3.716891 42 H 8.833858 4.506055 2.588907 5.989596 6.016990 43 H 7.290939 2.556564 4.508561 5.760934 5.360575 44 H 4.095548 2.295630 6.137431 3.359446 2.079208 45 H 3.531098 3.836344 6.740423 2.706477 2.047883 46 H 4.207367 4.672738 5.545371 2.581720 5.135357 47 H 3.480999 4.401454 6.594068 3.918218 5.940726 48 H 4.619074 3.528813 4.881742 3.306418 5.218846 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478210 6.440030 0.000000 9 N 9.221790 11.336035 7.628717 0.000000 10 C 1.319548 1.359518 5.765854 10.028977 0.000000 11 C 2.201706 1.320548 5.659930 11.372675 2.088753 12 C 2.435185 3.602513 3.347881 10.005310 3.474669 13 C 3.281576 4.363154 2.970040 10.017051 4.256036 14 C 4.614917 5.856619 2.477573 10.049213 5.711664 15 C 5.708338 6.852559 3.164734 10.351269 6.721959 16 C 4.746398 6.426389 1.301641 8.885745 6.005539 17 C 6.095556 8.072878 2.308068 7.753230 7.412698 18 C 5.300160 7.400044 1.381214 6.860127 6.607809 19 C 8.295246 10.461184 6.488170 1.157900 9.184343 20 C 5.688544 7.914105 2.466488 5.385957 6.922322 21 C 6.605479 8.850419 3.731723 4.830875 7.803689 22 C 7.327033 9.581289 4.877030 3.508206 8.423878 23 C 7.238197 9.460051 5.082546 2.596100 8.242367 24 C 6.411143 8.588985 4.250780 3.508679 7.410315 25 C 5.580432 7.773498 2.869367 4.832233 6.705670 26 C 3.969601 4.256901 4.434589 11.373178 4.567122 27 C 4.312644 4.309186 5.217376 11.586859 4.640859 28 C 5.376997 4.839422 6.565853 12.915750 5.455290 29 C 6.069509 5.299598 7.224107 13.979041 6.134869 30 C 5.831225 5.253250 6.684093 13.810314 6.078565 31 C 4.848568 4.749831 5.348267 12.569645 5.342687 32 H 2.099577 2.151986 6.398182 9.764802 1.080719 33 H 3.230004 2.150677 6.133224 12.301319 3.149908 34 H 3.211061 4.971306 1.980670 8.182142 4.333029 35 H 5.108518 6.102233 3.321222 10.943797 6.143111 36 H 6.971852 8.971913 3.350852 7.706120 8.278033 37 H 6.975505 9.170141 4.068821 5.637081 8.198533 38 H 8.161048 10.398663 5.836383 3.487353 9.230178 39 H 6.663165 8.735296 4.893391 3.488283 7.541316 40 H 5.157864 7.243520 2.520734 5.648095 6.253518 41 H 4.111600 4.389548 4.986060 10.811021 4.449060 42 H 7.006110 6.006434 8.299230 14.989446 6.942896 43 H 6.627979 5.931822 7.431494 14.702431 6.852170 44 H 3.263932 3.971574 4.035158 10.905902 4.128778 45 H 2.520541 4.196358 2.732955 9.136654 3.755411 46 H 5.582462 6.869971 2.968730 9.613681 6.583308 47 H 6.623250 7.853291 3.464853 10.531707 7.699154 48 H 6.029763 6.830698 4.169704 11.309382 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339180 1.550143 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826973 3.914084 2.550983 1.534589 0.000000 16 C 5.434824 2.956811 2.518861 1.506650 2.483362 17 C 7.216098 4.762541 4.810839 3.914174 4.677982 18 C 6.679938 4.355442 4.268881 3.669822 4.344518 19 C 10.412482 8.933040 8.937491 8.922827 9.255355 20 C 7.406622 5.333723 5.287486 4.936681 5.475781 21 C 8.395525 6.366412 6.524339 6.143395 6.765575 22 C 9.282147 7.446325 7.594279 7.342903 7.879931 23 C 9.283246 7.636366 7.628869 7.537181 7.918792 24 C 8.400645 6.804303 6.608399 6.600210 6.859772 25 C 7.416476 5.607193 5.351389 5.237285 5.549095 26 C 3.205058 2.506498 1.523988 2.531164 3.006688 27 C 3.591362 3.568493 2.536906 3.623829 3.675717 28 C 4.220124 4.698521 3.806953 4.769013 4.684306 29 C 4.521512 5.054150 4.348047 5.121370 5.137980 30 C 4.215612 4.367801 3.843124 4.414512 4.680421 31 C 3.560043 3.090524 2.553852 3.112223 3.643893 32 H 3.132314 4.460524 5.181537 6.618165 7.567667 33 H 1.081516 2.857154 3.536864 4.810826 5.839719 34 H 4.345019 2.644034 1.931057 2.511129 3.073729 35 H 4.878020 2.762766 2.165341 1.093001 2.159957 36 H 8.138787 5.719194 5.868817 4.950114 5.679118 37 H 8.630932 6.513373 6.807094 6.304092 7.042819 38 H 10.120982 8.305935 8.554323 8.274353 8.861073 39 H 8.655531 7.268973 6.957733 7.080562 7.202492 40 H 6.863228 5.126879 4.639564 4.612954 4.771850 41 H 3.903459 3.820202 2.739499 3.875166 3.819335 42 H 5.345151 6.099148 5.430978 6.173194 6.107135 43 H 4.869449 5.044340 4.688179 5.085112 5.397623 44 H 2.736863 1.091228 2.188881 2.811066 4.234805 45 H 3.312191 1.091452 2.178620 2.765192 4.188676 46 H 6.000157 4.197922 2.769662 2.164779 1.091978 47 H 6.785771 4.710588 3.502179 2.169734 1.092029 48 H 5.787995 4.239836 2.811930 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608866 5.702232 0.000000 20 C 3.595713 2.535418 1.474261 4.228057 0.000000 21 C 4.715919 3.024386 2.501949 3.721251 1.401016 22 C 5.973070 4.402363 3.774189 2.455055 2.421066 23 C 6.315482 5.195760 4.264042 1.438200 2.789857 24 C 5.539876 4.939259 3.765080 2.455089 2.421107 25 C 4.155661 3.758773 2.487208 3.722256 1.400410 26 C 3.861038 6.236393 5.759127 10.320618 6.778025 27 C 4.886956 7.253007 6.586178 10.598153 7.418838 28 C 6.137008 8.538140 7.936205 11.945594 8.800216 29 C 6.574820 8.974264 8.560964 12.969376 9.574447 30 C 5.854360 8.178963 7.946964 12.751164 9.092725 31 C 4.506398 6.813581 6.585576 11.491146 7.752205 32 H 6.800967 8.037798 7.141620 9.013465 7.249298 33 H 5.688440 7.594401 7.199029 11.309745 8.077212 34 H 2.491260 4.247040 3.231135 7.128131 3.831419 35 H 2.120782 4.258904 4.328622 9.803772 5.703576 36 H 3.488815 1.079868 2.209843 6.601412 2.936476 37 H 4.818055 2.735082 2.724640 4.588616 2.160760 38 H 6.861916 5.068619 4.649495 2.673396 3.405636 39 H 6.185292 5.879510 4.636441 2.673569 3.405780 40 H 3.776137 4.027177 2.685650 4.597742 2.150614 41 H 4.925268 7.181246 6.338306 9.865999 6.985627 42 H 7.639986 10.041015 9.639102 13.994561 10.647903 43 H 6.488031 8.719350 8.630774 13.625230 9.850586 44 H 3.343477 5.070191 4.941636 9.816834 6.063074 45 H 2.571171 3.922960 3.505238 8.052840 4.428918 46 H 2.756829 4.791381 4.174443 8.554483 5.069059 47 H 2.695193 4.494818 4.396066 9.427231 5.581496 48 H 3.437664 5.711782 5.399367 10.229803 6.521293 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038522 9.087085 9.049381 7.956451 6.741388 27 C 8.739926 9.658212 9.424173 8.217741 7.125188 28 C 10.121823 11.044131 10.792510 9.567780 8.495647 29 C 10.855130 11.876504 11.753659 10.587275 9.435029 30 C 10.305326 11.424039 11.462460 10.392228 9.154407 31 C 8.942268 10.082094 10.176099 9.154769 7.887694 32 H 8.048603 8.503693 8.213411 7.426377 6.909947 33 H 9.088984 10.063246 10.127747 9.233098 8.166817 34 H 5.156321 6.042656 5.873928 4.757792 3.575265 35 H 6.798044 8.069634 8.394679 7.545861 6.169780 36 H 2.924932 4.245396 5.261079 5.279690 4.283389 37 H 1.084677 2.135870 3.386968 3.875942 3.403729 38 H 2.149434 1.084017 2.156695 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327993 9.131624 8.763896 7.502378 6.511061 42 H 11.934458 12.946250 12.797321 11.611584 10.479540 43 H 11.012964 12.183726 12.307887 11.286825 10.016998 44 H 7.009399 8.170153 8.489769 7.733009 6.498229 45 H 5.364011 6.455462 6.741309 6.028979 4.846445 46 H 6.425890 7.411572 7.280901 6.125731 4.894299 47 H 6.780956 7.934581 8.076221 7.110890 5.798623 48 H 7.825969 8.926846 8.916358 7.805750 6.523878 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535143 5.465427 6.247996 7.018867 7.073641 33 H 3.043413 3.535457 3.903492 3.882128 3.429774 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742727 4.021993 4.969537 5.021411 4.065665 36 H 7.287430 8.326978 9.605649 10.008363 9.166576 37 H 8.326491 9.166655 10.530552 11.147726 10.474213 38 H 10.060910 10.677037 12.063164 12.864113 12.365033 39 H 8.193353 8.272472 9.574462 10.688417 10.633618 40 H 5.932097 6.200111 7.551072 8.542434 8.354902 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745809 3.989536 4.916492 4.968064 4.034077 45 H 3.457216 4.471213 5.688316 6.113555 5.417251 46 H 3.347727 3.694732 4.801096 5.517419 5.290682 47 H 4.007779 4.731277 5.657184 5.990698 5.436001 48 H 2.667944 3.178243 3.939112 4.281693 3.911773 31 32 33 34 35 31 C 0.000000 32 H 6.378825 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434555 4.961691 4.921687 0.000000 35 H 2.796330 7.125311 4.721907 3.516439 0.000000 36 H 7.805319 8.858822 8.519163 5.287649 5.201735 37 H 9.092653 8.513457 9.254248 5.685255 6.805132 38 H 11.009514 9.271910 10.903578 7.066620 8.938736 39 H 9.468748 7.462033 9.518778 5.038213 8.088746 40 H 7.144432 6.516526 7.579785 2.784654 5.628434 41 H 3.371823 5.125737 4.123411 3.185478 4.516186 42 H 3.388289 7.777600 4.644131 6.937030 6.028216 43 H 2.134511 7.867150 3.943987 6.556891 4.533764 44 H 2.798987 5.164916 2.695684 3.630444 2.580866 45 H 4.098879 4.603513 3.799218 2.525210 3.094393 46 H 4.288917 7.318331 6.175785 2.625864 3.062902 47 H 4.442384 8.544996 6.759651 3.896190 2.514971 48 H 3.112263 7.776634 5.646746 3.726829 2.483874 36 37 38 39 40 36 H 0.000000 37 H 2.305043 0.000000 38 H 4.709322 2.464332 0.000000 39 H 6.294082 4.960020 4.302056 0.000000 40 H 4.753297 4.298054 4.959663 2.479337 0.000000 41 H 8.258019 8.867423 10.173440 7.452371 5.538453 42 H 11.070572 12.230814 13.938187 11.673754 9.567629 43 H 9.655043 11.096109 13.091475 11.582498 9.261834 44 H 5.956337 7.008622 8.972675 8.261540 6.070636 45 H 4.828814 5.473524 7.276848 6.600933 4.538111 46 H 5.804531 6.861502 8.438850 6.353876 4.009550 47 H 5.388529 6.969326 8.867985 7.527635 5.132989 48 H 6.710704 8.105681 9.918598 8.071339 5.680998 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483777 5.965343 4.505843 0.000000 45 H 4.552379 7.168954 6.066299 1.778142 0.000000 46 H 3.523214 6.480517 6.127473 4.755513 4.377107 47 H 4.896289 6.911281 6.020668 4.916132 4.848295 48 H 3.518198 5.184333 4.622916 4.442629 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359463 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8990357860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000021 0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 -0.000003043 -0.000001128 2 9 -0.000001190 -0.000001247 -0.000000267 3 9 0.000000914 0.000003022 0.000001096 4 8 0.000000394 0.000001071 0.000000232 5 7 -0.000002115 0.000000260 0.000001062 6 7 -0.000002387 0.000001693 0.000001058 7 7 -0.000002635 0.000002033 0.000001524 8 7 0.000000662 -0.000000893 -0.000000674 9 7 0.000001367 0.000001186 0.000000190 10 6 -0.000002629 0.000002433 0.000001910 11 6 -0.000002704 0.000001415 0.000001479 12 6 -0.000001165 0.000000275 0.000000364 13 6 0.000000093 -0.000000492 0.000000119 14 6 0.000000369 -0.000001046 -0.000000726 15 6 0.000001769 -0.000000982 -0.000001035 16 6 0.000000812 -0.000001653 -0.000000592 17 6 0.000000195 -0.000002705 -0.000001146 18 6 0.000000429 -0.000001475 -0.000001016 19 6 0.000000964 0.000000802 -0.000000093 20 6 0.000000547 -0.000000951 -0.000000707 21 6 0.000000120 -0.000001549 -0.000000442 22 6 0.000000003 -0.000000840 -0.000000397 23 6 0.000001239 0.000000032 -0.000000166 24 6 0.000001453 0.000000775 -0.000000281 25 6 0.000001339 0.000000170 -0.000000397 26 6 0.000000062 0.000000467 0.000000195 27 6 0.000000335 0.000001552 0.000000693 28 6 0.000000903 0.000001931 0.000000198 29 6 -0.000000052 0.000001250 0.000000710 30 6 -0.000000499 0.000000157 0.000000201 31 6 -0.000000204 -0.000000299 -0.000000310 32 1 -0.000002867 0.000002967 0.000002103 33 1 -0.000002701 0.000000875 0.000001075 34 1 0.000000518 0.000000578 0.000000088 35 1 0.000000170 -0.000001836 -0.000000718 36 1 -0.000000078 -0.000003383 -0.000001450 37 1 -0.000000305 -0.000002455 -0.000000896 38 1 -0.000000051 -0.000001398 -0.000000566 39 1 0.000001906 0.000001613 0.000000091 40 1 0.000001606 0.000000581 -0.000000149 41 1 0.000000930 0.000002051 0.000000657 42 1 0.000000188 0.000001590 0.000000597 43 1 -0.000000778 -0.000000435 0.000000055 44 1 -0.000001858 -0.000001008 0.000000294 45 1 -0.000001578 -0.000000672 0.000000104 46 1 0.000002359 -0.000000189 -0.000000726 47 1 0.000002412 -0.000001632 -0.000001376 48 1 0.000001993 -0.000000596 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003383 RMS 0.000001295 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 0.000000108 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= 2.18D-11 DEPred=-2.20D-11 R=-9.91D-01 Trust test=-9.91D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.26701567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32317 0.67683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 -0.00000 -0.00000 -0.00000 2.45975 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 -0.00000 -0.00000 -0.00000 2.06255 R21 2.94794 0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -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 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.049301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963112 7.946525 6.664024 2 9 0 -2.012784 10.802622 2.890062 3 9 0 2.348997 9.531867 -0.058550 4 8 0 1.107089 8.410645 4.440560 5 7 0 1.134644 11.169490 5.058018 6 7 0 2.181900 10.899882 5.862974 7 7 0 2.704146 12.552666 4.414232 8 7 0 -0.482826 7.355907 6.490463 9 7 0 3.712388 4.226318 12.040524 10 6 0 3.095854 11.753465 5.441915 11 6 0 1.464707 12.150908 4.199221 12 6 0 -0.086668 10.392500 5.137518 13 6 0 -0.045092 9.172602 4.181972 14 6 0 -1.330088 8.307369 4.365555 15 6 0 -1.303013 7.078766 3.446444 16 6 0 -1.462946 7.860285 5.798195 17 6 0 -2.194773 7.255461 8.035237 18 6 0 -0.875928 7.013140 7.769421 19 6 0 2.938006 4.699485 11.321372 20 6 0 0.107562 6.424890 8.696866 21 6 0 -0.142878 6.373038 10.074341 22 6 0 0.779676 5.805129 10.938678 23 6 0 1.975804 5.286765 10.428239 24 6 0 2.242403 5.340776 9.055904 25 6 0 1.310241 5.907770 8.199575 26 6 0 0.060310 9.664762 2.743498 27 6 0 1.174498 9.354243 1.964880 28 6 0 1.264613 9.844111 0.671040 29 6 0 0.284942 10.642507 0.103251 30 6 0 -0.831513 10.958374 0.871056 31 6 0 -0.921437 10.467662 2.162813 32 1 0 4.075729 11.805766 5.894753 33 1 0 0.778437 12.534928 3.456765 34 1 0 0.975858 7.977032 5.303246 35 1 0 -2.195561 8.927404 4.118240 36 1 0 -2.751326 7.050717 8.937702 37 1 0 -1.056916 6.793936 10.479192 38 1 0 0.584575 5.768107 12.004351 39 1 0 3.171436 4.937874 8.668703 40 1 0 1.505883 5.947156 7.134300 41 1 0 1.965230 8.737809 2.372440 42 1 0 0.398079 11.004592 -0.911448 43 1 0 -1.631135 11.579046 0.484334 44 1 0 -0.934612 11.038088 4.903028 45 1 0 -0.171757 10.052250 6.171083 46 1 0 -0.414811 6.478776 3.655075 47 1 0 -2.190636 6.464196 3.610627 48 1 0 -1.282556 7.385407 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827339 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661088 4.226016 4.800153 0.000000 5 N 5.455123 3.839392 5.507788 2.827232 0.000000 6 N 5.986247 5.142280 6.079789 3.061827 1.348105 7 N 7.641722 5.256917 5.408986 4.439327 2.188829 8 N 2.555538 5.213781 7.459463 2.800429 4.383096 9 N 9.343928 12.639475 13.281387 9.058455 10.178791 10 C 7.259298 5.789148 5.978997 4.016509 2.082005 11 C 6.584655 3.952811 5.076412 3.765064 1.345234 12 C 4.072708 2.988174 5.802781 2.416310 1.449703 13 C 4.022274 2.863182 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882837 2.440518 3.840072 15 C 3.723138 3.831507 5.624932 2.927586 5.027263 16 C 1.734242 4.173357 7.185162 2.958235 4.271555 17 C 1.717015 6.252064 9.557053 5.015820 5.938727 18 C 2.539576 6.281780 8.832964 4.119064 5.354377 19 C 8.188856 11.525867 12.377458 8.029355 9.183828 20 C 3.984578 7.574918 9.556916 4.801918 6.066906 21 C 4.696791 8.644746 10.902436 6.119947 7.057019 22 C 6.071796 9.876892 11.717097 7.008670 7.967718 23 C 6.755481 10.156654 11.319580 6.809227 8.009574 24 C 6.293521 9.271245 10.032441 5.658130 7.154309 25 C 4.977548 7.949403 9.077980 4.520602 6.130735 26 C 5.240605 2.369373 3.620390 2.355542 2.962331 27 C 6.417433 3.621123 2.346331 2.650267 3.586672 28 C 7.575642 4.072362 1.343759 4.035954 4.584659 29 C 7.801405 3.615453 2.349474 4.946655 5.054644 30 C 6.868291 2.344365 3.607594 4.794837 4.630442 31 C 5.548465 1.353561 4.062747 3.678909 3.619702 32 H 8.064168 6.863269 6.602578 4.738602 3.123292 33 H 6.733435 3.333610 4.882876 4.252714 2.134318 34 H 4.167509 4.768584 5.749076 0.974407 3.205798 35 H 2.834127 2.249060 6.201932 3.358337 4.123155 36 H 2.452945 7.155151 10.634940 6.079560 6.864183 37 H 4.417867 8.635864 11.407914 6.615265 7.303255 38 H 6.771313 10.731397 12.759022 8.029132 8.816408 39 H 7.120632 9.729548 9.896772 5.847978 7.484557 40 H 4.918390 7.346437 8.080723 3.672064 5.632188 41 H 6.582734 4.511761 2.586023 2.262866 3.716891 42 H 8.833864 4.506055 2.588907 5.989596 6.016997 43 H 7.290949 2.556563 4.508561 5.760934 5.360583 44 H 4.095568 2.295633 6.137430 3.359446 2.079209 45 H 3.531109 3.836344 6.740424 2.706478 2.047883 46 H 4.207362 4.672731 5.545359 2.581721 5.135354 47 H 3.480985 4.401453 6.594067 3.918219 5.940726 48 H 4.619066 3.528803 4.881745 3.306427 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478199 6.440018 0.000000 9 N 9.221766 11.336002 7.628716 0.000000 10 C 1.319548 1.359518 5.765840 10.028942 0.000000 11 C 2.201706 1.320548 5.659922 11.372653 2.088753 12 C 2.435185 3.602513 3.347880 10.005304 3.474669 13 C 3.281579 4.363151 2.970037 10.017046 4.256037 14 C 4.614916 5.856617 2.477573 10.049214 5.711663 15 C 5.708342 6.852555 3.164738 10.351276 6.721960 16 C 4.746394 6.426387 1.301641 8.885745 6.005534 17 C 6.095556 8.072885 2.308068 7.753231 7.412698 18 C 5.300152 7.400039 1.381214 6.860127 6.607799 19 C 8.295223 10.461153 6.488170 1.157900 9.184311 20 C 5.688530 7.914091 2.466488 5.385957 6.922305 21 C 6.605492 8.850434 3.731726 4.830875 7.803701 22 C 7.327040 9.581296 4.877032 3.508206 8.423882 23 C 7.238176 9.460025 5.082547 2.596100 8.242338 24 C 6.411094 8.588928 4.250778 3.508679 7.410255 25 C 5.580383 7.773444 2.869364 4.832233 6.705613 26 C 3.969610 4.256901 4.434587 11.373172 4.567128 27 C 4.312655 4.309182 5.217372 11.586850 4.640866 28 C 5.377011 4.839422 6.565850 12.915740 5.455302 29 C 6.069523 5.299605 7.224105 13.979033 6.134883 30 C 5.831237 5.253261 6.684092 13.810308 6.078580 31 C 4.848578 4.749840 5.348266 12.569641 5.342698 32 H 2.099577 2.151986 6.398166 9.764760 1.080719 33 H 3.230004 2.150677 6.133218 12.301299 3.149908 34 H 3.211057 4.971292 1.980666 8.182137 4.333019 35 H 5.108516 6.102234 3.321221 10.943795 6.143110 36 H 6.971854 8.971923 3.350852 7.706123 8.278036 37 H 6.975542 9.170185 4.068826 5.637081 8.198572 38 H 8.161070 10.398689 5.836387 3.487354 9.230200 39 H 6.663094 8.735212 4.893387 3.488283 7.541230 40 H 5.157787 7.243436 2.520728 5.648095 6.253431 41 H 4.111610 4.389538 4.986055 10.811010 4.449063 42 H 7.006125 6.006442 8.299228 14.989437 6.942912 43 H 6.627991 5.931837 7.431494 14.702427 6.852185 44 H 3.263931 3.971577 4.035160 10.905900 4.128779 45 H 2.520539 4.196359 2.732953 9.136652 3.755409 46 H 5.582465 6.869960 2.968739 9.613693 6.583305 47 H 6.623251 7.853288 3.464855 10.531712 7.699153 48 H 6.029772 6.830699 4.169709 11.309392 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826970 3.914085 2.550983 1.534589 0.000000 16 C 5.434825 2.956814 2.518861 1.506650 2.483362 17 C 7.216108 4.762552 4.810843 3.914174 4.677978 18 C 6.679937 4.355447 4.268882 3.669822 4.344519 19 C 10.412462 8.933036 8.937487 8.922828 9.255361 20 C 7.406614 5.333724 5.287484 4.936681 5.475784 21 C 8.395544 6.366433 6.524349 6.143399 6.765574 22 C 9.282159 7.446340 7.594287 7.342906 7.879932 23 C 9.283229 7.636363 7.628865 7.537182 7.918798 24 C 8.400600 6.804281 6.608384 6.600208 6.859783 25 C 7.416432 5.607169 5.351372 5.237282 5.549107 26 C 3.205056 2.506499 1.523988 2.531164 3.006685 27 C 3.591356 3.568493 2.536906 3.623829 3.675716 28 C 4.220120 4.698522 3.806954 4.769013 4.684303 29 C 4.521514 5.054151 4.348047 5.121370 5.137976 30 C 4.215619 4.367803 3.843124 4.414513 4.680416 31 C 3.560050 3.090526 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181538 6.618164 7.567669 33 H 1.081516 2.857155 3.536857 4.810825 5.839713 34 H 4.345007 2.644033 1.931057 2.511130 3.073735 35 H 4.878022 2.762764 2.165341 1.093001 2.159957 36 H 8.138801 5.719206 5.868821 4.950113 5.679112 37 H 8.630977 6.513411 6.807115 6.304099 7.042815 38 H 10.121010 8.305960 8.554336 8.274358 8.861072 39 H 8.655464 7.268937 6.957709 7.080558 7.202506 40 H 6.863158 5.126836 4.639533 4.612948 4.771868 41 H 3.903447 3.820202 2.739498 3.875166 3.819335 42 H 5.345154 6.099149 5.430978 6.173195 6.107131 43 H 4.869460 5.044342 4.688180 5.085113 5.397618 44 H 2.736868 1.091228 2.188882 2.811068 4.234807 45 H 3.312193 1.091452 2.178620 2.765189 4.188676 46 H 6.000148 4.197922 2.769659 2.164778 1.091979 47 H 6.785770 4.710589 3.502179 2.169734 1.092029 48 H 5.787994 4.239838 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228057 0.000000 21 C 4.715921 3.024383 2.501949 3.721251 1.401016 22 C 5.973072 4.402361 3.774189 2.455055 2.421066 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539875 4.939262 3.765080 2.455089 2.421107 25 C 4.155660 3.758776 2.487209 3.722256 1.400410 26 C 3.861039 6.236396 5.759127 10.320612 6.778023 27 C 4.886955 7.253007 6.586175 10.598145 7.418834 28 C 6.137008 8.538141 7.936203 11.945585 8.800211 29 C 6.574821 8.974268 8.560963 12.969368 9.574444 30 C 5.854362 8.178969 7.946967 12.751159 9.092724 31 C 4.506401 6.813588 6.585578 11.491143 7.752205 32 H 6.800961 8.037795 7.141607 9.013425 7.249276 33 H 5.688443 7.594416 7.199032 11.309728 8.077208 34 H 2.491259 4.247039 3.231132 7.128126 3.831415 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601414 2.936477 37 H 4.818059 2.735076 2.724640 4.588616 2.160761 38 H 6.861918 5.068615 4.649495 2.673397 3.405636 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776134 4.027183 2.685652 4.597742 2.150615 41 H 4.925266 7.181243 6.338301 9.865989 6.985620 42 H 7.639987 10.041018 9.639101 13.994553 10.647900 43 H 6.488034 8.719358 8.630777 13.625226 9.850587 44 H 3.343485 5.070208 4.941645 9.816832 6.063079 45 H 2.571172 3.922970 3.505243 8.052838 4.428921 46 H 2.756831 4.791380 4.174448 8.554494 5.069066 47 H 2.695191 4.494807 4.396063 9.427235 5.581495 48 H 3.437664 5.711778 5.399368 10.229812 6.521297 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038532 9.087092 9.049376 7.956435 6.741372 27 C 8.739933 9.658216 9.424166 8.217722 7.125168 28 C 10.121830 11.044136 10.792503 9.567761 8.495628 29 C 10.855139 11.876510 11.753653 10.587257 9.435012 30 C 10.305337 11.424048 11.462456 10.392213 9.154392 31 C 8.942280 10.082103 10.176097 9.154755 7.887680 32 H 8.048611 8.503692 8.213376 7.426308 6.909883 33 H 9.089006 10.063261 10.127733 9.233059 8.166779 34 H 5.156328 6.042661 5.873923 4.757775 3.575245 35 H 6.798047 8.069635 8.394678 7.545857 6.169776 36 H 2.924927 4.245393 5.261081 5.279697 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.327997 9.131626 8.763886 7.502356 6.511039 42 H 11.934467 12.946255 12.797314 11.611566 10.479522 43 H 11.012977 12.183736 12.307885 11.286811 10.016985 44 H 7.009423 8.170172 8.489769 7.732992 6.498211 45 H 5.364034 6.455480 6.741308 6.028959 4.846422 46 H 6.425893 7.411577 7.280912 6.125748 4.894316 47 H 6.780946 7.934574 8.076224 7.110904 5.798637 48 H 7.825970 8.926849 8.916366 7.805762 6.523889 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535151 5.465437 6.248011 7.018885 7.073658 33 H 3.043404 3.535441 3.903476 3.882120 3.429775 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742730 4.021995 4.969541 5.021415 4.065669 36 H 7.287434 8.326978 9.605650 10.008367 9.166583 37 H 8.326512 9.166672 10.530570 11.147746 10.474236 38 H 10.060923 10.677048 12.063175 12.864126 12.365048 39 H 8.193328 8.272443 9.574431 10.688389 10.633593 40 H 5.932068 6.200078 7.551040 8.542405 8.354876 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989535 4.916492 4.968064 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347719 3.694723 4.801084 5.517406 5.290671 47 H 4.007779 4.731277 5.657184 5.990698 5.436000 48 H 2.667944 3.178247 3.939114 4.281690 3.911766 31 32 33 34 35 31 C 0.000000 32 H 6.378837 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961681 4.921674 0.000000 35 H 2.796333 7.125310 4.721911 3.516439 0.000000 36 H 7.805327 8.858821 8.519182 5.287648 5.201735 37 H 9.092677 8.513493 9.254295 5.685270 6.805138 38 H 11.009530 9.271929 10.903608 7.066630 8.938739 39 H 9.468725 7.461935 9.518716 5.038189 8.088740 40 H 7.144407 6.516433 7.579722 2.784616 5.628427 41 H 3.371822 5.125744 4.123391 3.185477 4.516187 42 H 3.388289 7.777620 4.644124 6.937029 6.028220 43 H 2.134511 7.867168 3.943995 6.556891 4.533768 44 H 2.798988 5.164916 2.695690 3.630444 2.580866 45 H 4.098879 4.603511 3.799221 2.525210 3.094386 46 H 4.288908 7.318328 6.175771 2.625871 3.062902 47 H 4.442384 8.544994 6.759649 3.896192 2.514973 48 H 3.112257 7.776642 5.646739 3.726839 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305028 0.000000 38 H 4.709316 2.464331 0.000000 39 H 6.294090 4.960020 4.302056 0.000000 40 H 4.753307 4.298055 4.959663 2.479336 0.000000 41 H 8.258017 8.867436 10.173448 7.452339 5.538416 42 H 11.070575 12.230835 13.938200 11.673725 9.567600 43 H 9.655051 11.096133 13.091492 11.582475 9.261810 44 H 5.956356 7.008665 8.972704 8.261509 6.070600 45 H 4.828826 5.473565 7.276877 6.600900 4.538068 46 H 5.804529 6.861501 8.438852 6.353897 4.009575 47 H 5.388517 6.969307 8.867973 7.527656 5.133017 48 H 6.710697 8.105679 9.918599 8.071355 5.681015 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483776 5.965343 4.505844 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523206 6.480505 6.127462 4.755513 4.377109 47 H 4.896289 6.911281 6.020667 4.916135 4.848292 48 H 3.518206 5.184330 4.622907 4.442628 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359460 0.0722534 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991418397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000013 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2767 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1155. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000040 -0.000002996 -0.000001287 2 9 -0.000000991 -0.000001327 -0.000000284 3 9 0.000001095 0.000002996 0.000000944 4 8 0.000000435 0.000000906 0.000000215 5 7 -0.000001981 0.000000799 0.000000909 6 7 -0.000002169 0.000001443 0.000001165 7 7 -0.000002965 0.000002269 0.000001713 8 7 0.000000558 -0.000000930 -0.000000470 9 7 0.000001278 0.000001218 0.000000143 10 6 -0.000002681 0.000002237 0.000001844 11 6 -0.000002658 0.000001173 0.000001295 12 6 -0.000001422 -0.000000222 0.000000324 13 6 -0.000000069 -0.000000018 0.000000005 14 6 0.000000542 -0.000001122 -0.000000675 15 6 0.000001900 -0.000000877 -0.000000933 16 6 0.000000546 -0.000001612 -0.000000759 17 6 0.000000247 -0.000002754 -0.000001197 18 6 0.000000490 -0.000001559 -0.000000818 19 6 0.000001188 0.000000705 0.000000052 20 6 0.000000607 -0.000000960 -0.000000638 21 6 0.000000177 -0.000001517 -0.000000726 22 6 0.000000277 -0.000000931 -0.000000474 23 6 0.000000952 0.000000171 -0.000000245 24 6 0.000001399 0.000000731 -0.000000152 25 6 0.000001150 0.000000194 -0.000000275 26 6 0.000000012 0.000000419 0.000000190 27 6 0.000000508 0.000001543 0.000000518 28 6 0.000000576 0.000001929 0.000000639 29 6 0.000000112 0.000001245 0.000000494 30 6 -0.000000437 0.000000140 0.000000198 31 6 -0.000000460 -0.000000244 0.000000028 32 1 -0.000002851 0.000003008 0.000002098 33 1 -0.000002613 0.000000847 0.000001132 34 1 0.000000506 0.000000566 0.000000102 35 1 0.000000127 -0.000001766 -0.000000778 36 1 -0.000000014 -0.000003392 -0.000001436 37 1 -0.000000316 -0.000002380 -0.000000898 38 1 0.000000003 -0.000001377 -0.000000568 39 1 0.000001867 0.000001582 0.000000124 40 1 0.000001565 0.000000567 -0.000000192 41 1 0.000000901 0.000002095 0.000000616 42 1 0.000000161 0.000001591 0.000000616 43 1 -0.000000796 -0.000000432 0.000000046 44 1 -0.000001886 -0.000000927 0.000000169 45 1 -0.000001514 -0.000000594 0.000000180 46 1 0.000002328 -0.000000185 -0.000000750 47 1 0.000002348 -0.000001655 -0.000001374 48 1 0.000002007 -0.000000600 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 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= -5.73D-11 DEPred=-5.05D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-7.67862588D-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= 1.98114453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 -0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49547 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 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0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000012 0.000004 NO Predicted change in Energy=-2.738275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946518 6.664023 2 9 0 -2.012784 10.802626 2.890062 3 9 0 2.348994 9.531859 -0.058551 4 8 0 1.107086 8.410643 4.440560 5 7 0 1.134650 11.169487 5.058018 6 7 0 2.181902 10.899877 5.862978 7 7 0 2.704158 12.552654 4.414231 8 7 0 -0.482827 7.355911 6.490465 9 7 0 3.712394 4.226329 12.040524 10 6 0 3.095860 11.753455 5.441918 11 6 0 1.464718 12.150901 4.199219 12 6 0 -0.086666 10.392501 5.137517 13 6 0 -0.045094 9.172603 4.181973 14 6 0 -1.330092 8.307373 4.365556 15 6 0 -1.303022 7.078771 3.446443 16 6 0 -1.462949 7.860287 5.798196 17 6 0 -2.194776 7.255453 8.035235 18 6 0 -0.875930 7.013139 7.769421 19 6 0 2.938010 4.699494 11.321372 20 6 0 0.107562 6.424892 8.696866 21 6 0 -0.142887 6.373020 10.074339 22 6 0 0.779668 5.805114 10.938676 23 6 0 1.975807 5.286772 10.428239 24 6 0 2.242415 5.340801 9.055907 25 6 0 1.310251 5.907793 8.199578 26 6 0 0.060308 9.664762 2.743497 27 6 0 1.174495 9.354240 1.964880 28 6 0 1.264610 9.844106 0.671039 29 6 0 0.284941 10.642504 0.103249 30 6 0 -0.831513 10.958374 0.871055 31 6 0 -0.921437 10.467664 2.162813 32 1 0 4.075734 11.805753 5.894759 33 1 0 0.778452 12.534920 3.456760 34 1 0 0.975855 7.977033 5.303247 35 1 0 -2.195563 8.927411 4.118244 36 1 0 -2.751330 7.050705 8.937699 37 1 0 -1.056933 6.793901 10.479188 38 1 0 0.584560 5.768077 12.004347 39 1 0 3.171456 4.937916 8.668707 40 1 0 1.505900 5.947192 7.134305 41 1 0 1.965226 8.737804 2.372439 42 1 0 0.398078 11.004589 -0.911450 43 1 0 -1.631134 11.579048 0.484334 44 1 0 -0.934607 11.038092 4.903028 45 1 0 -0.171757 10.052251 6.171082 46 1 0 -0.414820 6.478779 3.655071 47 1 0 -2.190645 6.464202 3.610629 48 1 0 -1.282569 7.385414 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827346 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661089 4.226017 4.800152 0.000000 5 N 5.455132 3.839395 5.507789 2.827231 0.000000 6 N 5.986253 5.142283 6.079795 3.061828 1.348105 7 N 7.641731 5.256922 5.408985 4.439322 2.188829 8 N 2.555538 5.213781 7.459462 2.800427 4.383092 9 N 9.343929 12.639474 13.281383 9.058453 10.178781 10 C 7.259305 5.789153 5.979002 4.016507 2.082005 11 C 6.584665 3.952816 5.076409 3.765059 1.345234 12 C 4.072717 2.988175 5.802781 2.416310 1.449703 13 C 4.022277 2.863183 4.882905 1.405336 2.479274 14 C 2.842523 2.978161 5.882836 2.440518 3.840072 15 C 3.723133 3.831504 5.624931 2.927588 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271555 17 C 1.717015 6.252069 9.557052 5.015820 5.938734 18 C 2.539577 6.281783 8.832963 4.119064 5.354378 19 C 8.188856 11.525866 12.377454 8.029352 9.183819 20 C 3.984578 7.574919 9.556913 4.801917 6.066903 21 C 4.696791 8.644753 10.902440 6.119952 7.057029 22 C 6.071796 9.876898 11.717099 7.008673 7.967725 23 C 6.755482 10.156654 11.319576 6.809225 8.009566 24 C 6.293522 9.271240 10.032431 5.658121 7.154288 25 C 4.977549 7.949397 9.077970 4.520592 6.130714 26 C 5.240609 2.369373 3.620390 2.355542 2.962333 27 C 6.417434 3.621123 2.346331 2.650266 3.586672 28 C 7.575644 4.072363 1.343759 4.035953 4.584661 29 C 7.801408 3.615453 2.349474 4.946654 5.054646 30 C 6.868296 2.344364 3.607595 4.794837 4.630445 31 C 5.548470 1.353561 4.062746 3.678909 3.619705 32 H 8.064173 6.863273 6.602585 4.738601 3.123292 33 H 6.733447 3.333614 4.882867 4.252708 2.134318 34 H 4.167510 4.768585 5.749076 0.974407 3.205794 35 H 2.834127 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155157 10.634940 6.079561 6.864191 37 H 4.417866 8.635876 11.407923 6.615275 7.303278 38 H 6.771312 10.731406 12.759027 8.029138 8.816422 39 H 7.120633 9.729538 9.896757 5.847964 7.484526 40 H 4.918392 7.346426 8.080707 3.672044 5.632154 41 H 6.582734 4.511761 2.586023 2.262865 3.716890 42 H 8.833867 4.506055 2.588907 5.989595 6.016999 43 H 7.290954 2.556563 4.508561 5.760934 5.360587 44 H 4.095581 2.295635 6.137429 3.359446 2.079209 45 H 3.531118 3.836344 6.740425 2.706479 2.047883 46 H 4.207358 4.672727 5.545354 2.581722 5.135354 47 H 3.480975 4.401452 6.594067 3.918220 5.940726 48 H 4.619060 3.528798 4.881747 3.306431 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478193 6.440012 0.000000 9 N 9.221753 11.335985 7.628717 0.000000 10 C 1.319548 1.359518 5.765834 10.028925 0.000000 11 C 2.201706 1.320548 5.659917 11.372640 2.088753 12 C 2.435184 3.602513 3.347878 10.005300 3.474669 13 C 3.281580 4.363150 2.970036 10.017044 4.256037 14 C 4.614916 5.856616 2.477574 10.049214 5.711663 15 C 5.708344 6.852554 3.164742 10.351282 6.721961 16 C 4.746393 6.426387 1.301641 8.885746 6.005533 17 C 6.095559 8.072891 2.308068 7.753231 7.412702 18 C 5.300150 7.400037 1.381214 6.860127 6.607797 19 C 8.295211 10.461138 6.488170 1.157901 9.184295 20 C 5.688524 7.914085 2.466488 5.385958 6.922298 21 C 6.605501 8.850444 3.731727 4.830875 7.803710 22 C 7.327044 9.581301 4.877033 3.508206 8.423886 23 C 7.238165 9.460012 5.082547 2.596100 8.242324 24 C 6.411067 8.588899 4.250777 3.508679 7.410224 25 C 5.580357 7.773417 2.869363 4.832233 6.705584 26 C 3.969613 4.256902 4.434586 11.373169 4.567131 27 C 4.312660 4.309181 5.217370 11.586846 4.640870 28 C 5.377017 4.839423 6.565849 12.915737 5.455307 29 C 6.069529 5.299608 7.224104 13.979029 6.134889 30 C 5.831242 5.253265 6.684092 13.810306 6.078585 31 C 4.848582 4.749843 5.348266 12.569639 5.342702 32 H 2.099577 2.151986 6.398159 9.764738 1.080719 33 H 3.230004 2.150677 6.133215 12.301289 3.149908 34 H 3.211054 4.971287 1.980664 8.182135 4.333015 35 H 5.108515 6.102235 3.321221 10.943795 6.143110 36 H 6.971859 8.971931 3.350852 7.706124 8.278041 37 H 6.975564 9.170210 4.068829 5.637081 8.198595 38 H 8.161083 10.398703 5.836388 3.487354 9.230214 39 H 6.663056 8.735168 4.893386 3.488283 7.541184 40 H 5.157746 7.243393 2.520725 5.648094 6.253386 41 H 4.111614 4.389534 4.986053 10.811006 4.449066 42 H 7.006130 6.006445 8.299227 14.989433 6.942918 43 H 6.627996 5.931843 7.431494 14.702425 6.852192 44 H 3.263930 3.971578 4.035160 10.905897 4.128779 45 H 2.520537 4.196359 2.732951 9.136648 3.755409 46 H 5.582466 6.869956 2.968745 9.613702 6.583305 47 H 6.623252 7.853287 3.464858 10.531717 7.699153 48 H 6.029776 6.830699 4.169713 11.309399 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339175 1.550144 0.000000 14 C 4.755138 2.547507 1.559983 0.000000 15 C 5.826968 3.914085 2.550984 1.534589 0.000000 16 C 5.434825 2.956816 2.518862 1.506650 2.483362 17 C 7.216116 4.762559 4.810845 3.914174 4.677975 18 C 6.679938 4.355450 4.268882 3.669823 4.344520 19 C 10.412451 8.933032 8.937485 8.922828 9.255367 20 C 7.406611 5.333724 5.287484 4.936682 5.475787 21 C 8.395554 6.366443 6.524355 6.143401 6.765574 22 C 9.282165 7.446348 7.594291 7.342907 7.879933 23 C 9.283220 7.636360 7.628864 7.537182 7.918803 24 C 8.400577 6.804268 6.608376 6.600207 6.859791 25 C 7.416410 5.607156 5.351364 5.237281 5.549114 26 C 3.205055 2.506499 1.523988 2.531164 3.006684 27 C 3.591352 3.568493 2.536906 3.623829 3.675715 28 C 4.220118 4.698523 3.806954 4.769013 4.684302 29 C 4.521515 5.054152 4.348047 5.121370 5.137973 30 C 4.215622 4.367804 3.843125 4.414513 4.680413 31 C 3.560052 3.090527 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181539 6.618163 7.567670 33 H 1.081516 2.857155 3.536855 4.810824 5.839709 34 H 4.345002 2.644032 1.931056 2.511131 3.073739 35 H 4.878023 2.762763 2.165341 1.093001 2.159957 36 H 8.138811 5.719215 5.868824 4.950113 5.679108 37 H 8.631001 6.513431 6.807126 6.304102 7.042812 38 H 10.121024 8.305973 8.554344 8.274360 8.861072 39 H 8.655428 7.268917 6.957697 7.080556 7.202517 40 H 6.863121 5.126812 4.639517 4.612946 4.771880 41 H 3.903442 3.820202 2.739498 3.875166 3.819335 42 H 5.345155 6.099150 5.430978 6.173195 6.107128 43 H 4.869464 5.044343 4.688180 5.085113 5.397615 44 H 2.736869 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000143 4.197922 2.769658 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787993 4.239838 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430172 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774189 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765080 2.455089 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236398 5.759128 10.320610 6.778023 27 C 4.886954 7.253007 6.586175 10.598142 7.418832 28 C 6.137007 8.538142 7.936203 11.945581 8.800210 29 C 6.574821 8.974269 8.560964 12.969365 9.574444 30 C 5.854363 8.178972 7.946968 12.751158 9.092724 31 C 4.506402 6.813592 6.585580 11.491141 7.752206 32 H 6.800959 8.037797 7.141603 9.013406 7.249267 33 H 5.688444 7.594425 7.199034 11.309718 8.077206 34 H 2.491258 4.247039 3.231132 7.128124 3.831413 35 H 2.120782 4.258904 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735073 2.724640 4.588615 2.160761 38 H 6.861919 5.068614 4.649495 2.673397 3.405637 39 H 6.185288 5.879516 4.636442 2.673570 3.405780 40 H 3.776133 4.027186 2.685653 4.597741 2.150615 41 H 4.925264 7.181242 6.338300 9.865985 6.985618 42 H 7.639987 10.041020 9.639102 13.994550 10.647899 43 H 6.488035 8.719362 8.630779 13.625225 9.850588 44 H 3.343488 5.070217 4.941649 9.816830 6.063080 45 H 2.571173 3.922978 3.505246 8.052835 4.428921 46 H 2.756832 4.791378 4.174451 8.554503 5.069072 47 H 2.695190 4.494801 4.396062 9.427240 5.581497 48 H 3.437664 5.711775 5.399370 10.229819 6.521301 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038538 9.087096 9.049375 7.956427 6.741364 27 C 8.739937 9.658220 9.424163 8.217713 7.125159 28 C 10.121835 11.044139 10.792500 9.567751 8.495619 29 C 10.855144 11.876513 11.753651 10.587249 9.435003 30 C 10.305343 11.424053 11.462455 10.392206 9.154385 31 C 8.942286 10.082108 10.176096 9.154749 7.887673 32 H 8.048618 8.503695 8.213359 7.426273 6.909851 33 H 9.089017 10.063268 10.127726 9.233038 8.166759 34 H 5.156332 6.042664 5.873922 4.757767 3.575236 35 H 6.798048 8.069636 8.394678 7.545855 6.169774 36 H 2.924924 4.245392 5.261082 5.279700 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328001 9.131628 8.763883 7.502346 6.511029 42 H 11.934472 12.946259 12.797312 11.611557 10.479514 43 H 11.012983 12.183741 12.307884 11.286805 10.016979 44 H 7.009435 8.170180 8.489767 7.732981 6.498200 45 H 5.364046 6.455489 6.741306 6.028947 4.846409 46 H 6.425896 7.411581 7.280919 6.125759 4.894327 47 H 6.780942 7.934572 8.076228 7.110914 5.798647 48 H 7.825971 8.926852 8.916372 7.805771 6.523897 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535155 5.465442 6.248018 7.018892 7.073664 33 H 3.043400 3.535433 3.903470 3.882116 3.429775 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742731 4.021997 4.969543 5.021417 4.065671 36 H 7.287437 8.326979 9.605651 10.008369 9.166587 37 H 8.326523 9.166682 10.530579 11.147756 10.474247 38 H 10.060930 10.677054 12.063181 12.864133 12.365056 39 H 8.193316 8.272428 9.574417 10.688375 10.633581 40 H 5.932053 6.200061 7.551024 8.542391 8.354863 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916492 4.968064 4.034078 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347715 3.694718 4.801079 5.517400 5.290666 47 H 4.007779 4.731277 5.657184 5.990697 5.435999 48 H 2.667944 3.178249 3.939114 4.281688 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434556 4.961678 4.921668 0.000000 35 H 2.796335 7.125310 4.721912 3.516439 0.000000 36 H 7.805331 8.858825 8.519194 5.287649 5.201735 37 H 9.092688 8.513515 9.254320 5.685279 6.805141 38 H 11.009538 9.271941 10.903623 7.066636 8.938741 39 H 9.468714 7.461883 9.518683 5.038176 8.088737 40 H 7.144394 6.516384 7.579689 2.784596 5.628424 41 H 3.371822 5.125748 4.123382 3.185476 4.516188 42 H 3.388289 7.777628 4.644121 6.937029 6.028222 43 H 2.134511 7.867175 3.943997 6.556891 4.533770 44 H 2.798989 5.164916 2.695692 3.630444 2.580866 45 H 4.098879 4.603510 3.799222 2.525210 3.094383 46 H 4.288903 7.318329 6.175765 2.625876 3.062902 47 H 4.442383 8.544995 6.759648 3.896194 2.514974 48 H 3.112253 7.776647 5.646735 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305020 0.000000 38 H 4.709312 2.464330 0.000000 39 H 6.294094 4.960020 4.302056 0.000000 40 H 4.753312 4.298055 4.959663 2.479335 0.000000 41 H 8.258016 8.867445 10.173453 7.452323 5.538398 42 H 11.070578 12.230845 13.938207 11.673712 9.567586 43 H 9.655056 11.096146 13.091500 11.582464 9.261798 44 H 5.956367 7.008686 8.972717 8.261491 6.070579 45 H 4.828835 5.473587 7.276890 6.600881 4.538044 46 H 5.804527 6.861501 8.438855 6.353911 4.009591 47 H 5.388509 6.969297 8.867967 7.527670 5.133034 48 H 6.710693 8.105678 9.918600 8.071366 5.681026 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965343 4.505845 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523202 6.480498 6.127457 4.755513 4.377111 47 H 4.896289 6.911280 6.020667 4.916136 4.848292 48 H 3.518210 5.184327 4.622902 4.442627 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991475343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000073 -0.000003012 -0.000001289 2 9 -0.000000986 -0.000001333 -0.000000233 3 9 0.000001134 0.000002998 0.000000916 4 8 0.000000473 0.000000821 0.000000275 5 7 -0.000002043 0.000000770 0.000000978 6 7 -0.000002144 0.000001457 0.000001185 7 7 -0.000002888 0.000002313 0.000001926 8 7 0.000000531 -0.000000918 -0.000000568 9 7 0.000001191 0.000001257 0.000000075 10 6 -0.000002685 0.000002256 0.000001640 11 6 -0.000002599 0.000001119 0.000001276 12 6 -0.000001444 -0.000000363 0.000000288 13 6 -0.000000149 0.000000099 -0.000000015 14 6 0.000000581 -0.000001129 -0.000000645 15 6 0.000001935 -0.000000827 -0.000000875 16 6 0.000000521 -0.000001627 -0.000000784 17 6 0.000000100 -0.000002723 -0.000001141 18 6 0.000000463 -0.000001542 -0.000000862 19 6 0.000001405 0.000000592 0.000000227 20 6 0.000000657 -0.000000997 -0.000000511 21 6 0.000000172 -0.000001474 -0.000000757 22 6 0.000000280 -0.000000898 -0.000000476 23 6 0.000000823 0.000000229 -0.000000276 24 6 0.000001397 0.000000695 -0.000000213 25 6 0.000001132 0.000000166 -0.000000308 26 6 -0.000000060 0.000000424 0.000000195 27 6 0.000000577 0.000001532 0.000000468 28 6 0.000000482 0.000001950 0.000000703 29 6 0.000000135 0.000001253 0.000000456 30 6 -0.000000393 0.000000122 0.000000185 31 6 -0.000000455 -0.000000252 0.000000040 32 1 -0.000002892 0.000003014 0.000002082 33 1 -0.000002649 0.000000878 0.000001078 34 1 0.000000502 0.000000578 0.000000072 35 1 0.000000121 -0.000001758 -0.000000801 36 1 0.000000033 -0.000003392 -0.000001439 37 1 -0.000000291 -0.000002347 -0.000000908 38 1 0.000000038 -0.000001368 -0.000000552 39 1 0.000001867 0.000001550 0.000000144 40 1 0.000001539 0.000000556 -0.000000203 41 1 0.000000903 0.000002104 0.000000613 42 1 0.000000156 0.000001585 0.000000635 43 1 -0.000000799 -0.000000437 0.000000052 44 1 -0.000001914 -0.000000893 0.000000121 45 1 -0.000001507 -0.000000578 0.000000206 46 1 0.000002322 -0.000000189 -0.000000758 47 1 0.000002336 -0.000001657 -0.000001378 48 1 0.000002017 -0.000000605 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 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 0.000000286 RMS 0.000000043 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 2.00D-11 DEPred=-2.74D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.62498769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 0.00000 0.00000 2.45975 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06255 R21 2.94794 -0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 -0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 -0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25586 0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95446 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 -0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 -0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10958 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 0.00000 -0.00000 -0.00000 2.09388 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 0.00000 0.00000 -0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 0.00000 0.00000 2.10152 A60 2.08671 -0.00000 0.00000 -0.00000 -0.00000 2.08671 A61 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 0.00000 0.00000 -0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12957 -0.00000 0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A72 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A73 2.07374 -0.00000 0.00000 -0.00000 -0.00000 2.07374 A74 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A75 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 A76 2.09743 0.00000 0.00000 0.00000 0.00000 2.09743 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A79 2.12379 -0.00000 0.00000 -0.00000 -0.00000 2.12379 A80 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A81 2.07859 -0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 A83 2.14911 -0.00000 0.00000 -0.00000 -0.00000 2.14911 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14205 0.00000 0.00000 0.00000 0.00000 3.14205 D1 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D2 3.12099 0.00000 0.00000 0.00001 0.00001 3.12099 D3 0.00719 -0.00000 0.00000 0.00000 0.00000 0.00719 D4 -3.11246 -0.00000 0.00000 0.00000 0.00000 -3.11246 D5 1.23395 -0.00000 0.00000 0.00000 0.00000 1.23395 D6 -0.88609 0.00000 0.00000 0.00000 0.00000 -0.88609 D7 -2.98415 -0.00000 0.00000 0.00000 0.00000 -2.98415 D8 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D9 3.08453 0.00000 0.00000 0.00000 0.00000 3.08453 D10 -0.00758 -0.00000 0.00000 -0.00000 -0.00000 -0.00758 D11 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 D12 -3.07900 -0.00000 0.00000 -0.00000 -0.00000 -3.07901 D13 0.07113 -0.00000 0.00000 -0.00000 -0.00000 0.07113 D14 -1.57312 0.00000 0.00000 0.00001 0.00001 -1.57311 D15 2.57187 0.00000 0.00000 0.00001 0.00001 2.57188 D16 0.51914 0.00000 0.00000 0.00001 0.00001 0.51915 D17 1.49140 0.00000 0.00000 0.00001 0.00001 1.49141 D18 -0.64679 0.00000 0.00000 0.00001 0.00001 -0.64678 D19 -2.69953 0.00000 0.00000 0.00001 0.00001 -2.69952 D20 -0.00320 0.00000 0.00000 0.00000 0.00000 -0.00320 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13164 D22 -0.00114 -0.00000 0.00000 -0.00000 -0.00000 -0.00114 D23 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D24 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D25 3.13778 0.00000 0.00000 0.00000 0.00000 3.13778 D26 -0.00667 -0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12768 -0.00000 0.00000 -0.00001 -0.00001 -3.12769 D28 0.01256 -0.00000 0.00000 0.00000 0.00000 0.01256 D29 3.14115 0.00000 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0.00000 0.00000 0.00000 -3.14137 D85 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 -0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13879 0.00000 0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.420743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963107 7.946532 6.664024 2 9 0 -2.012786 10.802616 2.890062 3 9 0 2.349002 9.531879 -0.058548 4 8 0 1.107093 8.410646 4.440560 5 7 0 1.134638 11.169493 5.058018 6 7 0 2.181897 10.899886 5.862971 7 7 0 2.704133 12.552678 4.414235 8 7 0 -0.482824 7.355901 6.490461 9 7 0 3.712382 4.226307 12.040525 10 6 0 3.095846 11.753474 5.441914 11 6 0 1.464695 12.150916 4.199224 12 6 0 -0.086671 10.392498 5.137517 13 6 0 -0.045091 9.172601 4.181971 14 6 0 -1.330084 8.307364 4.365552 15 6 0 -1.303002 7.078759 3.446443 16 6 0 -1.462943 7.860282 5.798193 17 6 0 -2.194769 7.255469 8.035238 18 6 0 -0.875926 7.013141 7.769421 19 6 0 2.938002 4.699475 11.321373 20 6 0 0.107563 6.424889 8.696866 21 6 0 -0.142866 6.373061 10.074344 22 6 0 0.779686 5.805150 10.938682 23 6 0 1.975801 5.286758 10.428239 24 6 0 2.242389 5.340744 9.055901 25 6 0 1.310228 5.907741 8.199572 26 6 0 0.060311 9.664762 2.743497 27 6 0 1.174502 9.354248 1.964881 28 6 0 1.264615 9.844118 0.671041 29 6 0 0.284942 10.642512 0.103252 30 6 0 -0.831514 10.958373 0.871057 31 6 0 -0.921438 10.467660 2.162813 32 1 0 4.075721 11.805778 5.894751 33 1 0 0.778423 12.534936 3.456771 34 1 0 0.975861 7.977032 5.303245 35 1 0 -2.195558 8.927395 4.118234 36 1 0 -2.751320 7.050729 8.937705 37 1 0 -1.056893 6.793982 10.479196 38 1 0 0.584594 5.768147 12.004356 39 1 0 3.171412 4.937821 8.668698 40 1 0 1.505861 5.947108 7.134295 41 1 0 1.965236 8.737816 2.372440 42 1 0 0.398079 11.004598 -0.911447 43 1 0 -1.631138 11.579043 0.484335 44 1 0 -0.934617 11.038083 4.903026 45 1 0 -0.171760 10.052248 6.171082 46 1 0 -0.414801 6.478771 3.655080 47 1 0 -2.190625 6.464188 3.610622 48 1 0 -1.282540 7.385400 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827330 0.000000 3 F 8.713484 5.416112 0.000000 4 O 4.661086 4.226016 4.800153 0.000000 5 N 5.455112 3.839390 5.507786 2.827234 0.000000 6 N 5.986238 5.142277 6.079783 3.061825 1.348105 7 N 7.641710 5.256914 5.408987 4.439331 2.188829 8 N 2.555538 5.213780 7.459466 2.800431 4.383100 9 N 9.343928 12.639477 13.281396 9.058460 10.178802 10 C 7.259288 5.789145 5.978992 4.016509 2.082005 11 C 6.584642 3.952808 5.076414 3.765068 1.345234 12 C 4.072696 2.988172 5.802780 2.416310 1.449703 13 C 4.022269 2.863181 4.882905 1.405336 2.479273 14 C 2.842523 2.978160 5.882837 2.440517 3.840072 15 C 3.723145 3.831509 5.624935 2.927584 5.027262 16 C 1.734242 4.173354 7.185164 2.958235 4.271553 17 C 1.717015 6.252057 9.557054 5.015819 5.938719 18 C 2.539576 6.281777 8.832966 4.119065 5.354376 19 C 8.188856 11.525868 12.377465 8.029359 9.183837 20 C 3.984578 7.574916 9.556920 4.801920 6.066908 21 C 4.696792 8.644737 10.902433 6.119941 7.057004 22 C 6.071797 9.876885 11.717095 7.008666 7.967708 23 C 6.755481 10.156654 11.319586 6.809231 8.009582 24 C 6.293520 9.271253 10.032455 5.658142 7.154334 25 C 4.977546 7.949410 9.077994 4.520616 6.130761 26 C 5.240601 2.369372 3.620390 2.355542 2.962330 27 C 6.417431 3.621123 2.346331 2.650267 3.586670 28 C 7.575639 4.072362 1.343759 4.035954 4.584657 29 C 7.801401 3.615453 2.349474 4.946655 5.054642 30 C 6.868285 2.344365 3.607594 4.794837 4.630440 31 C 5.548459 1.353561 4.062747 3.678909 3.619700 32 H 8.064159 6.863265 6.602571 4.738602 3.123291 33 H 6.733421 3.333607 4.882882 4.252720 2.134318 34 H 4.167507 4.768583 5.749077 0.974407 3.205800 35 H 2.834126 2.249059 6.201930 3.358337 4.123155 36 H 2.452946 7.155143 10.634941 6.079559 6.864172 37 H 4.417868 8.635846 11.407903 6.615252 7.303224 38 H 6.771314 10.731385 12.759015 8.029124 8.816388 39 H 7.120631 9.729561 9.896794 5.847998 7.484597 40 H 4.918387 7.346452 8.080746 3.672090 5.632232 41 H 6.582734 4.511761 2.586023 2.262867 3.716890 42 H 8.833860 4.506055 2.588907 5.989596 6.016994 43 H 7.290942 2.556563 4.508560 5.760934 5.360581 44 H 4.095555 2.295630 6.137428 3.359446 2.079208 45 H 3.531097 3.836342 6.740424 2.706479 2.047883 46 H 4.207367 4.672735 5.545368 2.581720 5.135355 47 H 3.480996 4.401453 6.594069 3.918218 5.940726 48 H 4.619072 3.528808 4.881744 3.306421 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478203 6.440023 0.000000 9 N 9.221779 11.336019 7.628717 0.000000 10 C 1.319548 1.359518 5.765846 10.028960 0.000000 11 C 2.201706 1.320549 5.659926 11.372666 2.088753 12 C 2.435185 3.602513 3.347882 10.005311 3.474669 13 C 3.281577 4.363152 2.970039 10.017050 4.256036 14 C 4.614915 5.856618 2.477573 10.049214 5.711662 15 C 5.708339 6.852557 3.164735 10.351271 6.721958 16 C 4.746393 6.426387 1.301641 8.885746 6.005534 17 C 6.095549 8.072876 2.308068 7.753231 7.412691 18 C 5.300152 7.400038 1.381214 6.860127 6.607800 19 C 8.295236 10.461169 6.488170 1.157900 9.184327 20 C 5.688534 7.914096 2.466488 5.385958 6.922310 21 C 6.605477 8.850418 3.731724 4.830876 7.803686 22 C 7.327030 9.581286 4.877030 3.508207 8.423872 23 C 7.238187 9.460037 5.082547 2.596101 8.242351 24 C 6.411125 8.588962 4.250779 3.508679 7.410290 25 C 5.580414 7.773476 2.869366 4.832234 6.705647 26 C 3.969606 4.256902 4.434588 11.373177 4.567126 27 C 4.312650 4.309184 5.217375 11.586856 4.640863 28 C 5.377006 4.839423 6.565852 12.915747 5.455297 29 C 6.069518 5.299604 7.224107 13.979039 6.134878 30 C 5.831233 5.253258 6.684093 13.810313 6.078575 31 C 4.848574 4.749838 5.348267 12.569645 5.342694 32 H 2.099577 2.151986 6.398172 9.764780 1.080719 33 H 3.230004 2.150677 6.133222 12.301311 3.149908 34 H 3.211057 4.971298 1.980668 8.182141 4.333022 35 H 5.108516 6.102235 3.321222 10.943797 6.143111 36 H 6.971845 8.971911 3.350852 7.706122 8.278026 37 H 6.975510 9.170150 4.068822 5.637082 8.198538 38 H 8.161049 10.398666 5.836385 3.487354 9.230177 39 H 6.663142 8.735265 4.893390 3.488283 7.541285 40 H 5.157838 7.243490 2.520732 5.648096 6.253487 41 H 4.111605 4.389541 4.986059 10.811018 4.449060 42 H 7.006119 6.006440 8.299230 14.989443 6.942906 43 H 6.627987 5.931834 7.431494 14.702431 6.852181 44 H 3.263931 3.971576 4.035162 10.905906 4.128779 45 H 2.520540 4.196358 2.732956 9.136658 3.755410 46 H 5.582462 6.869965 2.968732 9.613684 6.583305 47 H 6.623249 7.853290 3.464853 10.531708 7.699152 48 H 6.029767 6.830699 4.169705 11.309385 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525700 0.000000 13 C 3.339178 1.550144 0.000000 14 C 4.755139 2.547507 1.559983 0.000000 15 C 5.826971 3.914084 2.550983 1.534589 0.000000 16 C 5.434824 2.956812 2.518861 1.506650 2.483362 17 C 7.216099 4.762543 4.810840 3.914174 4.677982 18 C 6.679936 4.355444 4.268881 3.669822 4.344518 19 C 10.412474 8.933042 8.937491 8.922828 9.255357 20 C 7.406617 5.333725 5.287486 4.936681 5.475781 21 C 8.395528 6.366419 6.524342 6.143396 6.765574 22 C 9.282148 7.446331 7.594282 7.342904 7.879931 23 C 9.283238 7.636367 7.628869 7.537181 7.918794 24 C 8.400628 6.804298 6.608395 6.600210 6.859775 25 C 7.416460 5.607188 5.351384 5.237284 5.549098 26 C 3.205058 2.506498 1.523988 2.531164 3.006687 27 C 3.591358 3.568493 2.536906 3.623829 3.675718 28 C 4.220121 4.698521 3.806953 4.769013 4.684306 29 C 4.521514 5.054150 4.348047 5.121370 5.137979 30 C 4.215618 4.367801 3.843124 4.414513 4.680419 31 C 3.560049 3.090525 2.553852 3.112223 3.643892 32 H 3.132314 4.460524 5.181537 6.618163 7.567667 33 H 1.081516 2.857154 3.536861 4.810826 5.839717 34 H 4.345011 2.644034 1.931057 2.511129 3.073731 35 H 4.878022 2.762765 2.165341 1.093001 2.159957 36 H 8.138789 5.719196 5.868818 4.950114 5.679117 37 H 8.630944 6.513385 6.807100 6.304094 7.042818 38 H 10.120988 8.305944 8.554327 8.274355 8.861072 39 H 8.655508 7.268964 6.957727 7.080561 7.202495 40 H 6.863204 5.126868 4.639555 4.612953 4.771855 41 H 3.903451 3.820202 2.739499 3.875167 3.819336 42 H 5.345154 6.099148 5.430978 6.173195 6.107134 43 H 4.869458 5.044340 4.688179 5.085112 5.397621 44 H 2.736865 1.091228 2.188881 2.811068 4.234806 45 H 3.312192 1.091452 2.178620 2.765190 4.188675 46 H 6.000152 4.197922 2.769661 2.164778 1.091978 47 H 6.785771 4.710589 3.502179 2.169734 1.092029 48 H 5.787995 4.239837 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702233 0.000000 20 C 3.595713 2.535418 1.474261 4.228058 0.000000 21 C 4.715919 3.024385 2.501949 3.721252 1.401016 22 C 5.973071 4.402362 3.774190 2.455055 2.421066 23 C 6.315482 5.195760 4.264042 1.438201 2.789858 24 C 5.539875 4.939260 3.765080 2.455090 2.421107 25 C 4.155661 3.758774 2.487208 3.722257 1.400410 26 C 3.861039 6.236393 5.759127 10.320617 6.778024 27 C 4.886956 7.253006 6.586176 10.598151 7.418837 28 C 6.137008 8.538140 7.936204 11.945591 8.800214 29 C 6.574821 8.974265 8.560963 12.969374 9.574446 30 C 5.854361 8.178965 7.946965 12.751164 9.092725 31 C 4.506399 6.813583 6.585577 11.491146 7.752206 32 H 6.800961 8.037789 7.141608 9.013444 7.249283 33 H 5.688441 7.594406 7.199030 11.309738 8.077210 34 H 2.491259 4.247038 3.231133 7.128131 3.831417 35 H 2.120782 4.258903 4.328621 9.803773 5.703576 36 H 3.488815 1.079868 2.209843 6.601413 2.936476 37 H 4.818056 2.735080 2.724640 4.588617 2.160761 38 H 6.861917 5.068618 4.649496 2.673397 3.405637 39 H 6.185291 5.879512 4.636442 2.673570 3.405780 40 H 3.776136 4.027179 2.685651 4.597743 2.150614 41 H 4.925267 7.181244 6.338304 9.865996 6.985624 42 H 7.639986 10.041016 9.639101 13.994558 10.647902 43 H 6.488032 8.719353 8.630775 13.625230 9.850587 44 H 3.343482 5.070198 4.941642 9.816838 6.063079 45 H 2.571170 3.922960 3.505240 8.052844 4.428921 46 H 2.756830 4.791381 4.174445 8.554486 5.069061 47 H 2.695193 4.494815 4.396065 9.427232 5.581495 48 H 3.437664 5.711782 5.399367 10.229806 6.521294 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399034 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038525 9.087087 9.049380 7.956446 6.741384 27 C 8.739927 9.658213 9.424171 8.217735 7.125181 28 C 10.121825 11.044132 10.792508 9.567774 8.495641 29 C 10.855133 11.876506 11.753657 10.587269 9.435024 30 C 10.305330 11.424043 11.462459 10.392224 9.154402 31 C 8.942272 10.082097 10.176099 9.154765 7.887690 32 H 8.048596 8.503683 8.213391 7.426348 6.909920 33 H 9.088990 10.063250 10.127742 9.233084 8.166804 34 H 5.156322 6.042657 5.873927 4.757787 3.575259 35 H 6.798045 8.069634 8.394679 7.545860 6.169779 36 H 2.924930 4.245395 5.261080 5.279692 4.283391 37 H 1.084677 2.135869 3.386968 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392193 2.145395 1.083807 41 H 8.327994 9.131624 8.763892 7.502370 6.511054 42 H 11.934461 12.946251 12.797319 11.611578 10.479534 43 H 11.012969 12.183730 12.307887 11.286821 10.016995 44 H 7.009410 8.170163 8.489773 7.733008 6.498227 45 H 5.364020 6.455470 6.741312 6.028977 4.846442 46 H 6.425891 7.411574 7.280904 6.125735 4.894304 47 H 6.780952 7.934578 8.076221 7.110893 5.798626 48 H 7.825969 8.926847 8.916360 7.805754 6.523881 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535148 5.465433 6.248005 7.018879 7.073652 33 H 3.043409 3.535447 3.903483 3.882124 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742729 4.021994 4.969540 5.021414 4.065667 36 H 7.287431 8.326978 9.605649 10.008364 9.166578 37 H 8.326498 9.166660 10.530557 11.147732 10.474220 38 H 10.060914 10.677040 12.063167 12.864117 12.365038 39 H 8.193346 8.272463 9.574452 10.688408 10.633611 40 H 5.932089 6.200101 7.551062 8.542425 8.354894 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745807 3.989534 4.916490 4.968062 4.034075 45 H 3.457216 4.471214 5.688316 6.113555 5.417251 46 H 3.347724 3.694729 4.801092 5.517414 5.290678 47 H 4.007779 4.731278 5.657185 5.990699 5.436000 48 H 2.667944 3.178246 3.939114 4.281693 3.911770 31 32 33 34 35 31 C 0.000000 32 H 6.378833 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961684 4.921679 0.000000 35 H 2.796332 7.125310 4.721911 3.516439 0.000000 36 H 7.805322 8.858812 8.519169 5.287648 5.201735 37 H 9.092661 8.513458 9.254263 5.685259 6.805134 38 H 11.009520 9.271906 10.903587 7.066623 8.938737 39 H 9.468742 7.461996 9.518756 5.038206 8.088745 40 H 7.144425 6.516492 7.579764 2.784643 5.628432 41 H 3.371823 5.125740 4.123398 3.185478 4.516187 42 H 3.388289 7.777613 4.644128 6.937029 6.028218 43 H 2.134511 7.867163 3.943994 6.556891 4.533766 44 H 2.798986 5.164916 2.695686 3.630445 2.580867 45 H 4.098878 4.603512 3.799219 2.525212 3.094388 46 H 4.288913 7.318327 6.175778 2.625866 3.062902 47 H 4.442384 8.544994 6.759651 3.896190 2.514972 48 H 3.112261 7.776637 5.646744 3.726833 2.483874 36 37 38 39 40 36 H 0.000000 37 H 2.305038 0.000000 38 H 4.709320 2.464332 0.000000 39 H 6.294085 4.960020 4.302056 0.000000 40 H 4.753300 4.298054 4.959663 2.479337 0.000000 41 H 8.258018 8.867426 10.173442 7.452361 5.538442 42 H 11.070573 12.230821 13.938191 11.673745 9.567620 43 H 9.655045 11.096117 13.091481 11.582491 9.261826 44 H 5.956344 7.008639 8.972687 8.261534 6.070628 45 H 4.828814 5.473537 7.276859 6.600928 4.538102 46 H 5.804532 6.861502 8.438851 6.353882 4.009557 47 H 5.388527 6.969319 8.867981 7.527640 5.132996 48 H 6.710702 8.105680 9.918598 8.071344 5.681003 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965341 4.505842 0.000000 45 H 4.552380 7.168954 6.066299 1.778141 0.000000 46 H 3.523212 6.480513 6.127469 4.755513 4.377108 47 H 4.896290 6.911282 6.020668 4.916134 4.848293 48 H 3.518202 5.184333 4.622912 4.442629 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359462 0.0722533 0.0650682 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8991048618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000013 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1651 1457. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000087 -0.000003048 -0.000001214 2 9 -0.000001104 -0.000001288 -0.000000293 3 9 0.000000961 0.000003017 0.000001046 4 8 0.000000414 0.000001040 0.000000202 5 7 -0.000002058 0.000000534 0.000000965 6 7 -0.000002198 0.000001494 0.000001170 7 7 -0.000002910 0.000002025 0.000001606 8 7 0.000000668 -0.000000903 -0.000000642 9 7 0.000001371 0.000001173 0.000000212 10 6 -0.000002650 0.000002439 0.000001883 11 6 -0.000002604 0.000001439 0.000001295 12 6 -0.000001330 0.000000083 0.000000361 13 6 0.000000031 -0.000000363 0.000000093 14 6 0.000000440 -0.000001061 -0.000000652 15 6 0.000001794 -0.000000956 -0.000001007 16 6 0.000000558 -0.000001549 -0.000000741 17 6 0.000000200 -0.000002711 -0.000001190 18 6 0.000000425 -0.000001538 -0.000000803 19 6 0.000000848 0.000000890 -0.000000233 20 6 0.000000552 -0.000000947 -0.000000678 21 6 0.000000170 -0.000001552 -0.000000506 22 6 0.000000212 -0.000000928 -0.000000466 23 6 0.000001159 0.000000072 -0.000000183 24 6 0.000001422 0.000000751 -0.000000099 25 6 0.000001337 0.000000135 -0.000000311 26 6 0.000000089 0.000000451 0.000000175 27 6 0.000000406 0.000001550 0.000000598 28 6 0.000000809 0.000001908 0.000000382 29 6 0.000000032 0.000001243 0.000000619 30 6 -0.000000486 0.000000167 0.000000189 31 6 -0.000000352 -0.000000261 -0.000000149 32 1 -0.000002869 0.000002969 0.000002108 33 1 -0.000002641 0.000000837 0.000001137 34 1 0.000000521 0.000000556 0.000000117 35 1 0.000000170 -0.000001826 -0.000000732 36 1 -0.000000047 -0.000003399 -0.000001435 37 1 -0.000000325 -0.000002420 -0.000000886 38 1 -0.000000039 -0.000001389 -0.000000587 39 1 0.000001876 0.000001614 0.000000102 40 1 0.000001602 0.000000579 -0.000000200 41 1 0.000000907 0.000002070 0.000000642 42 1 0.000000179 0.000001591 0.000000597 43 1 -0.000000796 -0.000000427 0.000000053 44 1 -0.000001865 -0.000000994 0.000000269 45 1 -0.000001551 -0.000000638 0.000000147 46 1 0.000002351 -0.000000191 -0.000000737 47 1 0.000002406 -0.000001631 -0.000001381 48 1 0.000002000 -0.000000605 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003399 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000074 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 3.32D-11 DEPred=-1.42D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.16060072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45975 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06255 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71781 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95446 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 -0.00000 0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 0.00000 0.00000 -0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.794418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963123 7.946512 6.664026 2 9 0 -2.012785 10.802632 2.890058 3 9 0 2.348990 9.531844 -0.058551 4 8 0 1.107080 8.410644 4.440562 5 7 0 1.134656 11.169484 5.058020 6 7 0 2.181900 10.899874 5.862990 7 7 0 2.704182 12.552629 4.414228 8 7 0 -0.482830 7.355920 6.490468 9 7 0 3.712405 4.226342 12.040519 10 6 0 3.095869 11.753439 5.441927 11 6 0 1.464739 12.150886 4.199212 12 6 0 -0.086665 10.392507 5.137517 13 6 0 -0.045098 9.172605 4.181974 14 6 0 -1.330099 8.307381 4.365560 15 6 0 -1.303037 7.078780 3.446445 16 6 0 -1.462953 7.860293 5.798200 17 6 0 -2.194780 7.255447 8.035236 18 6 0 -0.875932 7.013140 7.769422 19 6 0 2.938018 4.699504 11.321369 20 6 0 0.107562 6.424895 8.696866 21 6 0 -0.142902 6.372986 10.074335 22 6 0 0.779655 5.805083 10.938671 23 6 0 1.975812 5.286780 10.428237 24 6 0 2.242436 5.340846 9.055909 25 6 0 1.310269 5.907835 8.199581 26 6 0 0.060305 9.664761 2.743497 27 6 0 1.174491 9.354234 1.964880 28 6 0 1.264607 9.844097 0.671038 29 6 0 0.284940 10.642496 0.103247 30 6 0 -0.831513 10.958371 0.871051 31 6 0 -0.921439 10.467664 2.162810 32 1 0 4.075740 11.805733 5.894775 33 1 0 0.778481 12.534904 3.456745 34 1 0 0.975849 7.977036 5.303250 35 1 0 -2.195569 8.927422 4.118252 36 1 0 -2.751335 7.050694 8.937698 37 1 0 -1.056964 6.793835 10.479183 38 1 0 0.584534 5.768017 12.004338 39 1 0 3.171492 4.937992 8.668711 40 1 0 1.505932 5.947262 7.134312 41 1 0 1.965220 8.737796 2.372442 42 1 0 0.398078 11.004578 -0.911453 43 1 0 -1.631132 11.579046 0.484328 44 1 0 -0.934602 11.038102 4.903025 45 1 0 -0.171761 10.052258 6.171081 46 1 0 -0.414834 6.478788 3.655065 47 1 0 -2.190659 6.464211 3.610637 48 1 0 -1.282592 7.385424 2.398273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827359 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661091 4.226018 4.800150 0.000000 5 N 5.455143 3.839404 5.507792 2.827227 0.000000 6 N 5.986256 5.142292 6.079809 3.061830 1.348105 7 N 7.641743 5.256934 5.408980 4.439309 2.188829 8 N 2.555538 5.213783 7.459457 2.800424 4.383085 9 N 9.343929 12.639475 13.281369 9.058447 10.178767 10 C 7.259311 5.789164 5.979012 4.016502 2.082005 11 C 6.584681 3.952827 5.076400 3.765047 1.345234 12 C 4.072730 2.988179 5.802782 2.416310 1.449702 13 C 4.022282 2.863184 4.882905 1.405335 2.479274 14 C 2.842523 2.978161 5.882837 2.440519 3.840072 15 C 3.723126 3.831498 5.624929 2.927592 5.027264 16 C 1.734242 4.173364 7.185160 2.958233 4.271555 17 C 1.717015 6.252079 9.557051 5.015820 5.938741 18 C 2.539577 6.281789 8.832959 4.119062 5.354377 19 C 8.188857 11.525867 12.377441 8.029346 9.183806 20 C 3.984578 7.574924 9.556906 4.801913 6.066898 21 C 4.696790 8.644770 10.902444 6.119960 7.057050 22 C 6.071795 9.876911 11.717101 7.008679 7.967740 23 C 6.755482 10.156656 11.319565 6.809220 8.009555 24 C 6.293524 9.271231 10.032407 5.658102 7.154251 25 C 4.977551 7.949387 9.077948 4.520572 6.130677 26 C 5.240614 2.369373 3.620390 2.355542 2.962336 27 C 6.417437 3.621123 2.346331 2.650265 3.586674 28 C 7.575647 4.072363 1.343758 4.035952 4.584665 29 C 7.801414 3.615453 2.349474 4.946653 5.054652 30 C 6.868304 2.344364 3.607595 4.794837 4.630453 31 C 5.548479 1.353561 4.062746 3.678909 3.619712 32 H 8.064176 6.863284 6.602600 4.738598 3.123292 33 H 6.733467 3.333626 4.882845 4.252692 2.134318 34 H 4.167510 4.768586 5.749074 0.974407 3.205788 35 H 2.834129 2.249062 6.201937 3.358338 4.123154 36 H 2.452943 7.155169 10.634938 6.079561 6.864201 37 H 4.417865 8.635905 11.407938 6.615293 7.303321 38 H 6.771310 10.731426 12.759036 8.029150 8.816451 39 H 7.120636 9.729520 9.896722 5.847936 7.484470 40 H 4.918396 7.346405 8.080671 3.672005 5.632090 41 H 6.582734 4.511761 2.586023 2.262864 3.716890 42 H 8.833873 4.506055 2.588907 5.989594 6.017005 43 H 7.290964 2.556563 4.508561 5.760934 5.360595 44 H 4.095600 2.295639 6.137428 3.359445 2.079210 45 H 3.531128 3.836345 6.740426 2.706479 2.047883 46 H 4.207355 4.672719 5.545342 2.581724 5.135351 47 H 3.480962 4.401451 6.594067 3.918222 5.940726 48 H 4.619052 3.528787 4.881751 3.306441 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478183 6.440000 0.000000 9 N 9.221732 11.335956 7.628717 0.000000 10 C 1.319548 1.359518 5.765822 10.028894 0.000000 11 C 2.201706 1.320548 5.659910 11.372620 2.088753 12 C 2.435184 3.602513 3.347878 10.005297 3.474669 13 C 3.281584 4.363146 2.970034 10.017040 4.256038 14 C 4.614917 5.856614 2.477574 10.049214 5.711661 15 C 5.708348 6.852550 3.164747 10.351288 6.721961 16 C 4.746389 6.426384 1.301641 8.885746 6.005529 17 C 6.095559 8.072897 2.308068 7.753232 7.412702 18 C 5.300143 7.400032 1.381214 6.860127 6.607788 19 C 8.295191 10.461111 6.488170 1.157901 9.184266 20 C 5.688512 7.914073 2.466488 5.385958 6.922282 21 C 6.605516 8.850462 3.731730 4.830875 7.803724 22 C 7.327054 9.581312 4.877035 3.508207 8.423893 23 C 7.238147 9.459989 5.082547 2.596100 8.242299 24 C 6.411021 8.588843 4.250774 3.508679 7.410166 25 C 5.580309 7.773364 2.869359 4.832233 6.705528 26 C 3.969623 4.256901 4.434584 11.373164 4.567138 27 C 4.312672 4.309176 5.217367 11.586837 4.640877 28 C 5.377031 4.839421 6.565845 12.915726 5.455318 29 C 6.069542 5.299613 7.224102 13.979021 6.134902 30 C 5.831255 5.253275 6.684091 13.810301 6.078599 31 C 4.848592 4.749851 5.348266 12.569636 5.342713 32 H 2.099577 2.151986 6.398144 9.764700 1.080719 33 H 3.230004 2.150677 6.133209 12.301272 3.149908 34 H 3.211051 4.971272 1.980660 8.182130 4.333006 35 H 5.108513 6.102236 3.321220 10.943793 6.143110 36 H 6.971859 8.971941 3.350853 7.706127 8.278044 37 H 6.975603 9.170256 4.068835 5.637080 8.198636 38 H 8.161108 10.398733 5.836391 3.487355 9.230239 39 H 6.662988 8.735085 4.893382 3.488283 7.541099 40 H 5.157670 7.243310 2.520719 5.648093 6.253300 41 H 4.111625 4.389522 4.986047 10.810994 4.449069 42 H 7.006145 6.006451 8.299225 14.989424 6.942933 43 H 6.628008 5.931856 7.431494 14.702421 6.852207 44 H 3.263929 3.971582 4.035163 10.905896 4.128780 45 H 2.520534 4.196360 2.732949 9.136648 3.755407 46 H 5.582469 6.869945 2.968753 9.613712 6.583302 47 H 6.623253 7.853284 3.464859 10.531720 7.699152 48 H 6.029787 6.830699 4.169718 11.309408 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550145 0.000000 14 C 4.755136 2.547508 1.559983 0.000000 15 C 5.826964 3.914086 2.550984 1.534590 0.000000 16 C 5.434826 2.956819 2.518862 1.506650 2.483362 17 C 7.216127 4.762570 4.810848 3.914174 4.677972 18 C 6.679938 4.355455 4.268883 3.669823 4.344521 19 C 10.412433 8.933029 8.937482 8.922829 9.255373 20 C 7.406605 5.333726 5.287482 4.936682 5.475790 21 C 8.395576 6.366465 6.524366 6.143405 6.765573 22 C 9.282179 7.446365 7.594299 7.342910 7.879934 23 C 9.283205 7.636359 7.628861 7.537183 7.918809 24 C 8.400533 6.804247 6.608361 6.600205 6.859802 25 C 7.416367 5.607134 5.351347 5.237278 5.549125 26 C 3.205052 2.506500 1.523989 2.531164 3.006682 27 C 3.591343 3.568494 2.536906 3.623829 3.675714 28 C 4.220112 4.698524 3.806954 4.769014 4.684300 29 C 4.521515 5.054153 4.348048 5.121370 5.137969 30 C 4.215628 4.367806 3.843126 4.414514 4.680408 31 C 3.560058 3.090530 2.553854 3.112224 3.643882 32 H 3.132314 4.460523 5.181540 6.618162 7.567672 33 H 1.081516 2.857155 3.536847 4.810822 5.839701 34 H 4.344990 2.644031 1.931056 2.511132 3.073745 35 H 4.878024 2.762761 2.165341 1.093001 2.159957 36 H 8.138825 5.719227 5.868828 4.950113 5.679103 37 H 8.631049 6.513472 6.807148 6.304110 7.042808 38 H 10.121055 8.306001 8.554358 8.274365 8.861070 39 H 8.655361 7.268883 6.957673 7.080551 7.202531 40 H 6.863050 5.126769 4.639486 4.612940 4.771897 41 H 3.903428 3.820201 2.739497 3.875165 3.819335 42 H 5.345156 6.099151 5.430979 6.173195 6.107124 43 H 4.869474 5.044345 4.688181 5.085113 5.397609 44 H 2.736874 1.091227 2.188883 2.811072 4.234808 45 H 3.312195 1.091452 2.178619 2.765186 4.188676 46 H 6.000132 4.197923 2.769656 2.164778 1.091979 47 H 6.785767 4.710591 3.502179 2.169735 1.092029 48 H 5.787991 4.239840 2.811938 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608868 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024378 2.501949 3.721251 1.401016 22 C 5.973074 4.402358 3.774190 2.455055 2.421067 23 C 6.315482 5.195762 4.264043 1.438200 2.789858 24 C 5.539872 4.939267 3.765081 2.455089 2.421107 25 C 4.155657 3.758782 2.487210 3.722256 1.400410 26 C 3.861040 6.236401 5.759128 10.320605 6.778021 27 C 4.886953 7.253007 6.586172 10.598133 7.418827 28 C 6.137007 8.538143 7.936201 11.945572 8.800205 29 C 6.574822 8.974273 8.560964 12.969358 9.574441 30 C 5.854366 8.178978 7.946970 12.751153 9.092725 31 C 4.506405 6.813598 6.585583 11.491139 7.752207 32 H 6.800952 8.037793 7.141590 9.013369 7.249247 33 H 5.688447 7.594440 7.199037 11.309704 8.077203 34 H 2.491257 4.247037 3.231129 7.128119 3.831409 35 H 2.120782 4.258904 4.328621 9.803769 5.703574 36 H 3.488814 1.079868 2.209845 6.601418 2.936480 37 H 4.818066 2.735066 2.724641 4.588615 2.160762 38 H 6.861922 5.068610 4.649495 2.673398 3.405637 39 H 6.185286 5.879521 4.636443 2.673570 3.405780 40 H 3.776130 4.027193 2.685654 4.597741 2.150616 41 H 4.925262 7.181239 6.338295 9.865974 6.985610 42 H 7.639988 10.041023 9.639101 13.994541 10.647896 43 H 6.488039 8.719370 8.630783 13.625222 9.850589 44 H 3.343496 5.070234 4.941659 9.816830 6.063086 45 H 2.571173 3.922988 3.505251 8.052836 4.428925 46 H 2.756835 4.791378 4.174456 8.554513 5.069079 47 H 2.695187 4.494791 4.396058 9.427243 5.581495 48 H 3.437664 5.711771 5.399371 10.229827 6.521305 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038548 9.087103 9.049371 7.956411 6.741347 27 C 8.739944 9.658224 9.424155 8.217693 7.125139 28 C 10.121842 11.044143 10.792492 9.567731 8.495599 29 C 10.855154 11.876520 11.753645 10.587230 9.434986 30 C 10.305356 11.424062 11.462452 10.392191 9.154370 31 C 8.942300 10.082118 10.176094 9.154735 7.887659 32 H 8.048628 8.503697 8.213326 7.426206 6.909788 33 H 9.089041 10.063285 10.127714 9.232999 8.166721 34 H 5.156339 6.042668 5.873917 4.757751 3.575216 35 H 6.798051 8.069638 8.394677 7.545851 6.169769 36 H 2.924919 4.245389 5.261085 5.279706 4.283406 37 H 1.084677 2.135867 3.386967 3.875942 3.403729 38 H 2.149433 1.084017 2.156696 3.409450 3.875876 39 H 3.875589 3.409611 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145394 1.083807 41 H 8.328005 9.131629 8.763872 7.502323 6.511006 42 H 11.934481 12.946265 12.797305 11.611538 10.479496 43 H 11.012997 12.183752 12.307883 11.286791 10.016966 44 H 7.009460 8.170201 8.489769 7.732964 6.498182 45 H 5.364071 6.455509 6.741307 6.028928 4.846387 46 H 6.425898 7.411585 7.280929 6.125775 4.894343 47 H 6.780930 7.934563 8.076230 7.110926 5.798660 48 H 7.825972 8.926854 8.916379 7.805782 6.523908 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535163 5.465453 6.248033 7.018909 7.073680 33 H 3.043389 3.535413 3.903451 3.882105 3.429774 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742733 4.022000 4.969547 5.021422 4.065675 36 H 7.287440 8.326980 9.605653 10.008373 9.166594 37 H 8.326544 9.166700 10.530598 11.147778 10.474272 38 H 10.060944 10.677065 12.063193 12.864147 12.365073 39 H 8.193290 8.272398 9.574386 10.688346 10.633556 40 H 5.932023 6.200027 7.550991 8.542361 8.354836 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968064 4.034079 45 H 3.457216 4.471215 5.688319 6.113557 5.417253 46 H 3.347707 3.694708 4.801067 5.517388 5.290654 47 H 4.007779 4.731277 5.657185 5.990697 5.435999 48 H 2.667945 3.178254 3.939117 4.281685 3.911755 31 32 33 34 35 31 C 0.000000 32 H 6.378854 0.000000 33 H 2.972789 4.165045 0.000000 34 H 4.434556 4.961668 4.921655 0.000000 35 H 2.796338 7.125309 4.721915 3.516438 0.000000 36 H 7.805338 8.858822 8.519213 5.287648 5.201734 37 H 9.092713 8.513552 9.254369 5.685294 6.805149 38 H 11.009555 9.271963 10.903656 7.066645 8.938745 39 H 9.468691 7.461787 9.518622 5.038152 8.088731 40 H 7.144368 6.516291 7.579624 2.784557 5.628417 41 H 3.371822 5.125755 4.123359 3.185474 4.516190 42 H 3.388288 7.777647 4.644110 6.937028 6.028227 43 H 2.134511 7.867192 3.944003 6.556892 4.533774 44 H 2.798991 5.164916 2.695700 3.630444 2.580866 45 H 4.098880 4.603508 3.799225 2.525210 3.094376 46 H 4.288893 7.318327 6.175749 2.625883 3.062902 47 H 4.442383 8.544993 6.759644 3.896197 2.514977 48 H 3.112246 7.776656 5.646727 3.726855 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.305004 0.000000 38 H 4.709306 2.464329 0.000000 39 H 6.294103 4.960020 4.302057 0.000000 40 H 4.753323 4.298056 4.959663 2.479334 0.000000 41 H 8.258014 8.867459 10.173461 7.452290 5.538360 42 H 11.070582 12.230866 13.938221 11.673682 9.567555 43 H 9.655065 11.096172 13.091519 11.582440 9.261773 44 H 5.956385 7.008731 8.972748 8.261461 6.070543 45 H 4.828846 5.473631 7.276921 6.600849 4.538002 46 H 5.804526 6.861499 8.438856 6.353931 4.009616 47 H 5.388497 6.969278 8.867953 7.527690 5.133060 48 H 6.710687 8.105676 9.918601 8.071381 5.681042 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965343 4.505847 0.000000 45 H 4.552380 7.168956 6.066301 1.778140 0.000000 46 H 3.523194 6.480485 6.127445 4.755513 4.377113 47 H 4.896289 6.911280 6.020666 4.916139 4.848289 48 H 3.518219 5.184324 4.622892 4.442626 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992384104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000028 -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3155. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000196 -0.000002970 -0.000001443 2 9 -0.000000798 -0.000001398 -0.000000231 3 9 0.000001337 0.000002956 0.000000745 4 8 0.000000510 0.000000606 0.000000278 5 7 -0.000001829 0.000001238 0.000000897 6 7 -0.000002107 0.000001369 0.000001231 7 7 -0.000003027 0.000002623 0.000002099 8 7 0.000000391 -0.000000894 -0.000000307 9 7 0.000001108 0.000001302 0.000000027 10 6 -0.000002723 0.000001961 0.000001571 11 6 -0.000002705 0.000000731 0.000001181 12 6 -0.000001652 -0.000000844 0.000000246 13 6 -0.000000318 0.000000654 -0.000000146 14 6 0.000000774 -0.000001215 -0.000000635 15 6 0.000002105 -0.000000705 -0.000000750 16 6 0.000000397 -0.000001685 -0.000000817 17 6 0.000000107 -0.000002793 -0.000001194 18 6 0.000000563 -0.000001587 -0.000000880 19 6 0.000001481 0.000000572 0.000000241 20 6 0.000000734 -0.000001017 -0.000000439 21 6 0.000000187 -0.000001497 -0.000000980 22 6 0.000000685 -0.000001103 -0.000000603 23 6 0.000000620 0.000000324 -0.000000255 24 6 0.000001350 0.000000692 0.000000076 25 6 0.000000997 0.000000224 -0.000000229 26 6 -0.000000167 0.000000375 0.000000206 27 6 0.000000749 0.000001516 0.000000311 28 6 0.000000122 0.000001965 0.000001155 29 6 0.000000274 0.000001257 0.000000235 30 6 -0.000000317 0.000000098 0.000000199 31 6 -0.000000641 -0.000000220 0.000000356 32 1 -0.000002857 0.000003072 0.000002073 33 1 -0.000002576 0.000000873 0.000001082 34 1 0.000000480 0.000000587 0.000000055 35 1 0.000000053 -0.000001668 -0.000000875 36 1 0.000000096 -0.000003408 -0.000001421 37 1 -0.000000342 -0.000002308 -0.000000932 38 1 0.000000058 -0.000001383 -0.000000587 39 1 0.000001822 0.000001586 0.000000174 40 1 0.000001493 0.000000596 -0.000000230 41 1 0.000000881 0.000002142 0.000000568 42 1 0.000000127 0.000001583 0.000000660 43 1 -0.000000805 -0.000000438 0.000000045 44 1 -0.000001945 -0.000000798 -0.000000021 45 1 -0.000001439 -0.000000495 0.000000253 46 1 0.000002277 -0.000000177 -0.000000786 47 1 0.000002247 -0.000001693 -0.000001371 48 1 0.000002027 -0.000000603 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003408 RMS 0.000001295 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 0.000000093 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -3.18D-12 DEPred=-4.79D-11 R= 6.64D-02 Trust test= 6.64D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-8.65621259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114446D-03 Quartic linear search produced a step of -0.56346. Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 0.00000 -0.00000 0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 -0.00000 0.00000 0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 -0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 -0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A38 1.89387 0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 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0.00000 0.00000 0.00141 D83 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D84 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D85 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13928 -0.00000 -0.00000 0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D91 0.00641 0.00000 0.00000 -0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 -0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 -0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D96 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 -0.00000 -0.00000 0.00000 0.00000 -0.00020 D98 -3.13395 -0.00000 -0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D100 0.00416 0.00000 -0.00000 -0.00000 -0.00000 0.00416 D101 -3.11077 0.00000 0.00000 -0.00000 0.00000 -3.11076 D102 0.02590 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 -0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 -0.00000 0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 0.00000 -0.00000 0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.035983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963116 7.946514 6.664021 2 9 0 -2.012784 10.802627 2.890064 3 9 0 2.348993 9.531864 -0.058552 4 8 0 1.107088 8.410643 4.440558 5 7 0 1.134650 11.169487 5.058017 6 7 0 2.181906 10.899876 5.862972 7 7 0 2.704155 12.552658 4.414228 8 7 0 -0.482825 7.355912 6.490466 9 7 0 3.712391 4.226329 12.040528 10 6 0 3.095861 11.753457 5.441911 11 6 0 1.464714 12.150904 4.199219 12 6 0 -0.086664 10.392500 5.137518 13 6 0 -0.045093 9.172602 4.181972 14 6 0 -1.330090 8.307372 4.365556 15 6 0 -1.303018 7.078769 3.446444 16 6 0 -1.462947 7.860286 5.798196 17 6 0 -2.194777 7.255448 8.035233 18 6 0 -0.875929 7.013137 7.769421 19 6 0 2.938008 4.699493 11.321376 20 6 0 0.107561 6.424890 8.696867 21 6 0 -0.142885 6.373027 10.074340 22 6 0 0.779670 5.805121 10.938679 23 6 0 1.975805 5.286771 10.428241 24 6 0 2.242410 5.340792 9.055908 25 6 0 1.310247 5.907783 8.199579 26 6 0 0.060308 9.664763 2.743498 27 6 0 1.174495 9.354242 1.964879 28 6 0 1.264609 9.844110 0.671039 29 6 0 0.284939 10.642508 0.103250 30 6 0 -0.831515 10.958377 0.871057 31 6 0 -0.921438 10.467665 2.162815 32 1 0 4.075737 11.805755 5.894749 33 1 0 0.778445 12.534925 3.456763 34 1 0 0.975857 7.977033 5.303245 35 1 0 -2.195562 8.927408 4.118243 36 1 0 -2.751331 7.050697 8.937696 37 1 0 -1.056928 6.793915 10.479189 38 1 0 0.584564 5.768090 12.004350 39 1 0 3.171449 4.937901 8.668709 40 1 0 1.505894 5.947177 7.134305 41 1 0 1.965227 8.737806 2.372438 42 1 0 0.398075 11.004593 -0.911449 43 1 0 -1.631135 11.579050 0.484336 44 1 0 -0.934607 11.038090 4.903029 45 1 0 -0.171753 10.052251 6.171083 46 1 0 -0.414820 6.478775 3.655077 47 1 0 -2.190644 6.464203 3.610624 48 1 0 -1.282557 7.385411 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827345 0.000000 3 F 8.713485 5.416112 0.000000 4 O 4.661090 4.226016 4.800152 0.000000 5 N 5.455135 3.839393 5.507787 2.827232 0.000000 6 N 5.986258 5.142281 6.079788 3.061826 1.348105 7 N 7.641734 5.256919 5.408984 4.439326 2.188829 8 N 2.555538 5.213781 7.459464 2.800429 4.383092 9 N 9.343929 12.639474 13.281390 9.058457 10.178785 10 C 7.259309 5.789150 5.978996 4.016508 2.082005 11 C 6.584666 3.952813 5.076410 3.765063 1.345234 12 C 4.072719 2.988174 5.802781 2.416310 1.449703 13 C 4.022278 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440517 3.840072 15 C 3.723131 3.831507 5.624932 2.927586 5.027262 16 C 1.734242 4.173358 7.185162 2.958235 4.271556 17 C 1.717015 6.252068 9.557054 5.015823 5.938738 18 C 2.539577 6.281782 8.832965 4.119066 5.354380 19 C 8.188856 11.525867 12.377460 8.029356 9.183823 20 C 3.984578 7.574919 9.556917 4.801920 6.066906 21 C 4.696791 8.644750 10.902441 6.119952 7.057027 22 C 6.071796 9.876895 11.717102 7.008675 7.967724 23 C 6.755481 10.156654 11.319582 6.809229 8.009570 24 C 6.293522 9.271243 10.032439 5.658127 7.154297 25 C 4.977548 7.949400 9.077978 4.520599 6.130724 26 C 5.240609 2.369373 3.620390 2.355542 2.962331 27 C 6.417434 3.621123 2.346331 2.650266 3.586670 28 C 7.575643 4.072362 1.343759 4.035953 4.584658 29 C 7.801408 3.615453 2.349474 4.946654 5.054644 30 C 6.868295 2.344364 3.607594 4.794837 4.630443 31 C 5.548469 1.353561 4.062747 3.678909 3.619702 32 H 8.064179 6.863270 6.602577 4.738601 3.123291 33 H 6.733446 3.333611 4.882872 4.252712 2.134318 34 H 4.167512 4.768584 5.749076 0.974407 3.205795 35 H 2.834127 2.249061 6.201932 3.358337 4.123155 36 H 2.452945 7.155157 10.634941 6.079564 6.864196 37 H 4.417867 8.635870 11.407921 6.615274 7.303271 38 H 6.771313 10.731401 12.759029 8.029139 8.816418 39 H 7.120633 9.729543 9.896768 5.847973 7.484538 40 H 4.918391 7.346432 8.080717 3.672054 5.632168 41 H 6.582735 4.511761 2.586023 2.262866 3.716889 42 H 8.833866 4.506055 2.588908 5.989595 6.016996 43 H 7.290953 2.556563 4.508561 5.760934 5.360584 44 H 4.095581 2.295634 6.137429 3.359446 2.079209 45 H 3.531122 3.836345 6.740424 2.706479 2.047883 46 H 4.207352 4.672733 5.545364 2.581723 5.135356 47 H 3.480975 4.401450 6.594066 3.918220 5.940726 48 H 4.619061 3.528803 4.881741 3.306423 5.218847 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478195 6.440014 0.000000 9 N 9.221758 11.335994 7.628717 0.000000 10 C 1.319548 1.359518 5.765836 10.028934 0.000000 11 C 2.201706 1.320549 5.659918 11.372646 2.088753 12 C 2.435184 3.602513 3.347877 10.005301 3.474669 13 C 3.281578 4.363150 2.970037 10.017046 4.256036 14 C 4.614916 5.856617 2.477574 10.049215 5.711662 15 C 5.708341 6.852554 3.164742 10.351281 6.721959 16 C 4.746394 6.426388 1.301641 8.885746 6.005535 17 C 6.095566 8.072896 2.308068 7.753231 7.412709 18 C 5.300155 7.400041 1.381214 6.860127 6.607802 19 C 8.295217 10.461147 6.488170 1.157900 9.184304 20 C 5.688530 7.914091 2.466488 5.385958 6.922304 21 C 6.605501 8.850443 3.731726 4.830875 7.803710 22 C 7.327046 9.581302 4.877032 3.508206 8.423888 23 C 7.238171 9.460020 5.082547 2.596101 8.242332 24 C 6.411078 8.588912 4.250778 3.508679 7.410237 25 C 5.580369 7.773430 2.869364 4.832234 6.705598 26 C 3.969610 4.256901 4.434587 11.373173 4.567128 27 C 4.312655 4.309181 5.217372 11.586851 4.640866 28 C 5.377011 4.839421 6.565850 12.915742 5.455302 29 C 6.069523 5.299605 7.224106 13.979034 6.134883 30 C 5.831238 5.253261 6.684092 13.810309 6.078580 31 C 4.848578 4.749840 5.348267 12.569641 5.342698 32 H 2.099577 2.151986 6.398162 9.764749 1.080719 33 H 3.230004 2.150677 6.133215 12.301294 3.149908 34 H 3.211053 4.971289 1.980666 8.182138 4.333015 35 H 5.108516 6.102235 3.321221 10.943796 6.143111 36 H 6.971867 8.971937 3.350852 7.706123 8.278050 37 H 6.975560 9.170203 4.068827 5.637081 8.198590 38 H 8.161082 10.398701 5.836387 3.487354 9.230213 39 H 6.663070 8.735187 4.893387 3.488283 7.541202 40 H 5.157762 7.243413 2.520728 5.648095 6.253405 41 H 4.111609 4.389535 4.986055 10.811013 4.449062 42 H 7.006125 6.006442 8.299229 14.989438 6.942912 43 H 6.627992 5.931838 7.431494 14.702427 6.852187 44 H 3.263931 3.971578 4.035158 10.905897 4.128779 45 H 2.520538 4.196358 2.732950 9.136648 3.755409 46 H 5.582465 6.869962 2.968741 9.613697 6.583306 47 H 6.623251 7.853287 3.464863 10.531723 7.699153 48 H 6.029769 6.830695 4.169711 11.309395 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339176 1.550144 0.000000 14 C 4.755138 2.547508 1.559983 0.000000 15 C 5.826969 3.914085 2.550983 1.534589 0.000000 16 C 5.434826 2.956816 2.518862 1.506650 2.483361 17 C 7.216119 4.762561 4.810847 3.914174 4.677973 18 C 6.679940 4.355450 4.268884 3.669823 4.344518 19 C 10.412457 8.933033 8.937488 8.922829 9.255366 20 C 7.406614 5.333725 5.287485 4.936682 5.475786 21 C 8.395552 6.366439 6.524354 6.143400 6.765574 22 C 9.282164 7.446345 7.594290 7.342907 7.879933 23 C 9.283225 7.636361 7.628866 7.537183 7.918802 24 C 8.400587 6.804273 6.608381 6.600209 6.859790 25 C 7.416421 5.607162 5.351369 5.237283 5.549112 26 C 3.205055 2.506499 1.523988 2.531164 3.006685 27 C 3.591353 3.568493 2.536906 3.623829 3.675716 28 C 4.220118 4.698522 3.806954 4.769013 4.684303 29 C 4.521514 5.054151 4.348047 5.121370 5.137975 30 C 4.215619 4.367803 3.843124 4.414513 4.680415 31 C 3.560050 3.090527 2.553853 3.112223 3.643889 32 H 3.132314 4.460524 5.181538 6.618163 7.567668 33 H 1.081516 2.857155 3.536857 4.810824 5.839712 34 H 4.345004 2.644031 1.931056 2.511131 3.073737 35 H 4.878023 2.762764 2.165341 1.093001 2.159957 36 H 8.138815 5.719218 5.868826 4.950113 5.679106 37 H 8.630993 6.513424 6.807122 6.304100 7.042812 38 H 10.121020 8.305968 8.554342 8.274359 8.861072 39 H 8.655443 7.268924 6.957704 7.080558 7.202515 40 H 6.863137 5.126822 4.639526 4.612949 4.771877 41 H 3.903445 3.820201 2.739498 3.875166 3.819335 42 H 5.345154 6.099149 5.430978 6.173195 6.107130 43 H 4.869461 5.044342 4.688180 5.085113 5.397617 44 H 2.736868 1.091228 2.188882 2.811069 4.234807 45 H 3.312193 1.091452 2.178620 2.765190 4.188676 46 H 6.000149 4.197924 2.769661 2.164778 1.091979 47 H 6.785769 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239836 2.811931 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737217 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715921 3.024382 2.501949 3.721251 1.401016 22 C 5.973072 4.402361 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939263 3.765080 2.455090 2.421107 25 C 4.155659 3.758777 2.487209 3.722256 1.400410 26 C 3.861040 6.236399 5.759129 10.320613 6.778024 27 C 4.886955 7.253009 6.586177 10.598147 7.418835 28 C 6.137008 8.538143 7.936205 11.945586 8.800213 29 C 6.574821 8.974270 8.560965 12.969370 9.574446 30 C 5.854363 8.178972 7.946968 12.751160 9.092726 31 C 4.506402 6.813592 6.585580 11.491144 7.752207 32 H 6.800961 8.037805 7.141609 9.013417 7.249275 33 H 5.688444 7.594426 7.199035 11.309723 8.077208 34 H 2.491259 4.247042 3.231135 7.128128 3.831417 35 H 2.120782 4.258904 4.328621 9.803771 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818059 2.735075 2.724640 4.588616 2.160761 38 H 6.861919 5.068615 4.649495 2.673397 3.405637 39 H 6.185289 5.879515 4.636442 2.673570 3.405780 40 H 3.776134 4.027184 2.685652 4.597742 2.150615 41 H 4.925266 7.181245 6.338303 9.865991 6.985622 42 H 7.639987 10.041020 9.639103 13.994554 10.647901 43 H 6.488035 8.719362 8.630779 13.625227 9.850588 44 H 3.343487 5.070218 4.941649 9.816830 6.063080 45 H 2.571174 3.922982 3.505247 8.052835 4.428921 46 H 2.756828 4.791371 4.174445 8.554498 5.069066 47 H 2.695192 4.494802 4.396065 9.427246 5.581501 48 H 3.437664 5.711774 5.399368 10.229815 6.521298 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407397 1.386978 0.000000 26 C 8.038537 9.087096 9.049377 7.956433 6.741369 27 C 8.739937 9.658221 9.424167 8.217720 7.125166 28 C 10.121835 11.044140 10.792504 9.567759 8.495626 29 C 10.855144 11.876514 11.753654 10.587255 9.435010 30 C 10.305341 11.424052 11.462457 10.392211 9.154390 31 C 8.942284 10.082107 10.176098 9.154753 7.887677 32 H 8.048620 8.503699 8.213369 7.426289 6.909866 33 H 9.089013 10.063266 10.127730 9.233047 8.166769 34 H 5.156333 6.042665 5.873925 4.757773 3.575242 35 H 6.798047 8.069636 8.394678 7.545857 6.169775 36 H 2.924926 4.245393 5.261082 5.279697 4.283396 37 H 1.084677 2.135869 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145395 1.083807 41 H 8.328002 9.131630 8.763888 7.502354 6.511037 42 H 11.934471 12.946260 12.797316 11.611564 10.479520 43 H 11.012981 12.183740 12.307885 11.286809 10.016983 44 H 7.009429 8.170176 8.489767 7.732984 6.498204 45 H 5.364041 6.455485 6.741306 6.028951 4.846414 46 H 6.425891 7.411576 7.280914 6.125753 4.894321 47 H 6.780948 7.934578 8.076233 7.110917 5.798650 48 H 7.825970 8.926849 8.916368 7.805766 6.523892 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535151 5.465437 6.248011 7.018885 7.073659 33 H 3.043403 3.535437 3.903473 3.882118 3.429774 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287438 8.326981 9.605652 10.008370 9.166587 37 H 8.326519 9.166679 10.530577 11.147753 10.474242 38 H 10.060929 10.677054 12.063181 12.864132 12.365054 39 H 8.193323 8.272438 9.574427 10.688384 10.633589 40 H 5.932061 6.200071 7.551034 8.542400 8.354871 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745808 3.989534 4.916491 4.968063 4.034077 45 H 3.457216 4.471214 5.688317 6.113556 5.417252 46 H 3.347722 3.694727 4.801088 5.517410 5.290674 47 H 4.007777 4.731275 5.657182 5.990694 5.435996 48 H 2.667941 3.178243 3.939110 4.281688 3.911765 31 32 33 34 35 31 C 0.000000 32 H 6.378838 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961678 4.921671 0.000000 35 H 2.796334 7.125310 4.721912 3.516439 0.000000 36 H 7.805331 8.858835 8.519195 5.287652 5.201735 37 H 9.092683 8.513512 9.254310 5.685278 6.805139 38 H 11.009535 9.271942 10.903618 7.066636 8.938740 39 H 9.468721 7.461904 9.518698 5.038183 8.088740 40 H 7.144401 6.516405 7.579704 2.784607 5.628427 41 H 3.371822 5.125743 4.123388 3.185477 4.516188 42 H 3.388289 7.777621 4.644122 6.937029 6.028221 43 H 2.134511 7.867169 3.943995 6.556891 4.533769 44 H 2.798988 5.164916 2.695690 3.630443 2.580867 45 H 4.098879 4.603511 3.799221 2.525209 3.094386 46 H 4.288911 7.318329 6.175772 2.625874 3.062902 47 H 4.442381 8.544995 6.759647 3.896197 2.514971 48 H 3.112256 7.776638 5.646736 3.726838 2.483874 36 37 38 39 40 36 H 0.000000 37 H 2.305026 0.000000 38 H 4.709315 2.464331 0.000000 39 H 6.294091 4.960020 4.302056 0.000000 40 H 4.753309 4.298055 4.959663 2.479336 0.000000 41 H 8.258019 8.867444 10.173455 7.452334 5.538410 42 H 11.070578 12.230841 13.938206 11.673721 9.567595 43 H 9.655056 11.096140 13.091497 11.582471 9.261805 44 H 5.956368 7.008677 8.972711 8.261498 6.070588 45 H 4.828840 5.473579 7.276885 6.600887 4.538053 46 H 5.804519 6.861496 8.438850 6.353905 4.009584 47 H 5.388510 6.969305 8.867975 7.527672 5.133034 48 H 6.710692 8.105677 9.918599 8.071360 5.681020 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483775 5.965342 4.505844 0.000000 45 H 4.552379 7.168955 6.066300 1.778141 0.000000 46 H 3.523210 6.480508 6.127465 4.755514 4.377110 47 H 4.896289 6.911277 6.020663 4.916135 4.848294 48 H 3.518201 5.184328 4.622906 4.442627 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359459 0.0722535 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8989792072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000148 -0.000003165 -0.000001254 2 9 -0.000001085 -0.000001297 -0.000000190 3 9 0.000001016 0.000003009 0.000001005 4 8 0.000000465 0.000000862 0.000000355 5 7 -0.000002282 0.000000524 0.000001064 6 7 -0.000002128 0.000001583 0.000001346 7 7 -0.000002835 0.000002024 0.000001933 8 7 0.000000675 -0.000000856 -0.000000898 9 7 0.000001257 0.000001236 0.000000114 10 6 -0.000002659 0.000002471 0.000001500 11 6 -0.000002372 0.000001366 0.000001210 12 6 -0.000001365 -0.000000206 0.000000259 13 6 -0.000000089 -0.000000144 0.000000063 14 6 0.000000557 -0.000001066 -0.000000577 15 6 0.000001863 -0.000000893 -0.000000899 16 6 0.000000383 -0.000001563 -0.000000780 17 6 -0.000000030 -0.000002600 -0.000001116 18 6 0.000000302 -0.000001567 -0.000000781 19 6 0.000001040 0.000000797 -0.000000092 20 6 0.000000648 -0.000000987 -0.000000512 21 6 0.000000090 -0.000001616 -0.000000489 22 6 0.000000359 -0.000000995 -0.000000547 23 6 0.000001042 0.000000113 -0.000000122 24 6 0.000001412 0.000000747 -0.000000011 25 6 0.000001424 0.000000188 -0.000000387 26 6 -0.000000045 0.000000476 0.000000199 27 6 0.000000522 0.000001525 0.000000510 28 6 0.000000664 0.000001947 0.000000468 29 6 0.000000057 0.000001254 0.000000561 30 6 -0.000000405 0.000000135 0.000000170 31 6 -0.000000340 -0.000000285 -0.000000120 32 1 -0.000002939 0.000002975 0.000002095 33 1 -0.000002708 0.000000872 0.000001052 34 1 0.000000532 0.000000601 0.000000034 35 1 0.000000176 -0.000001772 -0.000000769 36 1 0.000000043 -0.000003400 -0.000001436 37 1 -0.000000341 -0.000002411 -0.000000935 38 1 -0.000000034 -0.000001414 -0.000000599 39 1 0.000001876 0.000001641 0.000000117 40 1 0.000001556 0.000000622 -0.000000229 41 1 0.000000910 0.000002085 0.000000639 42 1 0.000000173 0.000001582 0.000000630 43 1 -0.000000795 -0.000000435 0.000000067 44 1 -0.000001908 -0.000000899 0.000000180 45 1 -0.000001543 -0.000000629 0.000000176 46 1 0.000002332 -0.000000176 -0.000000785 47 1 0.000002379 -0.000001651 -0.000001359 48 1 0.000001999 -0.000000607 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000095 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= -3.00D-11 DEPred=-1.04D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.31939574D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22114 0.77886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 0.00000 -0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 -0.00000 -0.00000 0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 -0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 -0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 0.00000 0.00000 1.95447 A9 2.00635 0.00000 -0.00000 0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 0.00000 -0.00000 2.14315 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 1.90262 0.00000 0.00000 -0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 -0.00000 0.00000 1.93259 A19 1.91824 0.00000 -0.00000 0.00000 -0.00000 1.91824 A20 1.90428 -0.00000 -0.00000 0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 0.00000 0.00000 1.91266 A22 1.93153 -0.00000 0.00000 -0.00000 0.00000 1.93154 A23 1.86719 0.00000 -0.00000 -0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 -0.00000 0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 0.00000 0.00000 1.92535 A27 1.93803 -0.00000 0.00000 -0.00000 0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92743 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 -0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 0.00000 -0.00000 0.00000 -0.00000 1.91752 A34 1.92429 -0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 -0.00000 0.00000 1.92870 A36 1.89990 -0.00000 -0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 0.00000 -0.00000 -0.00000 -0.00000 1.98788 A40 2.13679 0.00000 0.00000 -0.00000 -0.00000 2.13679 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 0.00000 -0.00000 0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 -0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 0.00000 -0.00000 0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 -0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 -0.00000 0.00000 -0.00000 0.00000 2.09815 A53 2.07965 0.00000 -0.00000 0.00000 -0.00000 2.07965 A54 2.08642 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.926575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963125 7.946499 6.664019 2 9 0 -2.012782 10.802635 2.890065 3 9 0 2.348985 9.531850 -0.058556 4 8 0 1.107080 8.410637 4.440555 5 7 0 1.134660 11.169477 5.058020 6 7 0 2.181907 10.899862 5.862985 7 7 0 2.704183 12.552629 4.414233 8 7 0 -0.482829 7.355919 6.490467 9 7 0 3.712405 4.226358 12.040529 10 6 0 3.095874 11.753431 5.441925 11 6 0 1.464740 12.150885 4.199217 12 6 0 -0.086661 10.392501 5.137517 13 6 0 -0.045097 9.172602 4.181972 14 6 0 -1.330099 8.307378 4.365558 15 6 0 -1.303039 7.078779 3.446441 16 6 0 -1.462953 7.860288 5.798197 17 6 0 -2.194783 7.255435 8.035230 18 6 0 -0.875933 7.013136 7.769420 19 6 0 2.938019 4.699516 11.321376 20 6 0 0.107561 6.424894 8.696866 21 6 0 -0.142902 6.372993 10.074335 22 6 0 0.779656 5.805094 10.938673 23 6 0 1.975813 5.286788 10.428241 24 6 0 2.242435 5.340846 9.055913 25 6 0 1.310268 5.907831 8.199583 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174489 9.354235 1.964877 28 6 0 1.264604 9.844102 0.671036 29 6 0 0.284937 10.642505 0.103249 30 6 0 -0.831514 10.958379 0.871057 31 6 0 -0.921438 10.467668 2.162814 32 1 0 4.075746 11.805724 5.894770 33 1 0 0.778480 12.534907 3.456754 34 1 0 0.975850 7.977030 5.303245 35 1 0 -2.195568 8.927421 4.118251 36 1 0 -2.751338 7.050678 8.937691 37 1 0 -1.056963 6.793846 10.479181 38 1 0 0.584537 5.768034 12.004341 39 1 0 3.171490 4.937989 8.668717 40 1 0 1.505929 5.947253 7.134313 41 1 0 1.965218 8.737795 2.372435 42 1 0 0.398074 11.004589 -0.911450 43 1 0 -1.631133 11.579056 0.484337 44 1 0 -0.934598 11.038098 4.903026 45 1 0 -0.171756 10.052252 6.171082 46 1 0 -0.414839 6.478783 3.655063 47 1 0 -2.190664 6.464214 3.610629 48 1 0 -1.282589 7.385425 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827359 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661092 4.226017 4.800151 0.000000 5 N 5.455151 3.839400 5.507790 2.827228 0.000000 6 N 5.986265 5.142288 6.079804 3.061830 1.348105 7 N 7.641750 5.256931 5.408985 4.439316 2.188829 8 N 2.555538 5.213780 7.459460 2.800425 4.383081 9 N 9.343930 12.639469 13.281379 9.058450 10.178758 10 C 7.259319 5.789160 5.979010 4.016505 2.082005 11 C 6.584686 3.952824 5.076403 3.765052 1.345234 12 C 4.072736 2.988175 5.802780 2.416311 1.449703 13 C 4.022285 2.863183 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882837 2.440518 3.840071 15 C 3.723121 3.831500 5.624930 2.927590 5.027263 16 C 1.734242 4.173362 7.185161 2.958233 4.271556 17 C 1.717015 6.252078 9.557053 5.015823 5.938746 18 C 2.539577 6.281786 8.832962 4.119064 5.354377 19 C 8.188857 11.525862 12.377450 8.029349 9.183797 20 C 3.984578 7.574920 9.556912 4.801915 6.066894 21 C 4.696790 8.644762 10.902447 6.119960 7.057042 22 C 6.071795 9.876903 11.717105 7.008680 7.967730 23 C 6.755482 10.156651 11.319573 6.809223 8.009548 24 C 6.293524 9.271229 10.032418 5.658107 7.154247 25 C 4.977551 7.949386 9.077957 4.520576 6.130675 26 C 5.240615 2.369373 3.620390 2.355542 2.962334 27 C 6.417438 3.621123 2.346331 2.650265 3.586673 28 C 7.575647 4.072362 1.343759 4.035952 4.584662 29 C 7.801414 3.615453 2.349474 4.946654 5.054650 30 C 6.868303 2.344365 3.607595 4.794836 4.630449 31 C 5.548479 1.353561 4.062747 3.678909 3.619709 32 H 8.064185 6.863281 6.602598 4.738601 3.123292 33 H 6.733472 3.333624 4.882851 4.252698 2.134318 34 H 4.167513 4.768584 5.749075 0.974407 3.205787 35 H 2.834129 2.249062 6.201936 3.358337 4.123154 36 H 2.452944 7.155167 10.634941 6.079565 6.864207 37 H 4.417865 8.635894 11.407938 6.615292 7.303311 38 H 6.771311 10.731416 12.759039 8.029150 8.816439 39 H 7.120635 9.729520 9.896735 5.847942 7.484467 40 H 4.918395 7.346408 8.080683 3.672012 5.632092 41 H 6.582736 4.511761 2.586023 2.262865 3.716889 42 H 8.833872 4.506055 2.588908 5.989595 6.017002 43 H 7.290963 2.556563 4.508561 5.760934 5.360591 44 H 4.095608 2.295634 6.137425 3.359446 2.079209 45 H 3.531137 3.836342 6.740426 2.706482 2.047882 46 H 4.207347 4.672723 5.545350 2.581724 5.135353 47 H 3.480956 4.401449 6.594067 3.918221 5.940726 48 H 4.619049 3.528791 4.881748 3.306434 5.218851 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478179 6.439999 0.000000 9 N 9.221721 11.335947 7.628718 0.000000 10 C 1.319548 1.359518 5.765819 10.028884 0.000000 11 C 2.201706 1.320549 5.659907 11.372611 2.088753 12 C 2.435184 3.602513 3.347873 10.005289 3.474669 13 C 3.281582 4.363149 2.970033 10.017040 4.256038 14 C 4.614915 5.856616 2.477575 10.049217 5.711662 15 C 5.708345 6.852553 3.164750 10.351296 6.721961 16 C 4.746390 6.426386 1.301641 8.885746 6.005531 17 C 6.095566 8.072902 2.308068 7.753232 7.412709 18 C 5.300144 7.400033 1.381214 6.860128 6.607789 19 C 8.295181 10.461103 6.488171 1.157900 9.184257 20 C 5.688509 7.914071 2.466488 5.385958 6.922280 21 C 6.605509 8.850454 3.731729 4.830875 7.803717 22 C 7.327045 9.581302 4.877035 3.508206 8.423884 23 C 7.238139 9.459982 5.082548 2.596100 8.242291 24 C 6.411015 8.588842 4.250776 3.508679 7.410162 25 C 5.580307 7.773365 2.869361 4.832234 6.705528 26 C 3.969619 4.256904 4.434584 11.373165 4.567137 27 C 4.312667 4.309180 5.217369 11.586842 4.640876 28 C 5.377026 4.839425 6.565847 12.915732 5.455316 29 C 6.069538 5.299615 7.224103 13.979025 6.134899 30 C 5.831250 5.253274 6.684091 13.810301 6.078596 31 C 4.848588 4.749850 5.348265 12.569634 5.342710 32 H 2.099577 2.151986 6.398143 9.764689 1.080719 33 H 3.230004 2.150677 6.133207 12.301264 3.149908 34 H 3.211048 4.971275 1.980662 8.182132 4.333006 35 H 5.108513 6.102237 3.321220 10.943794 6.143110 36 H 6.971868 8.971947 3.350852 7.706126 8.278053 37 H 6.975594 9.170245 4.068832 5.637080 8.198627 38 H 8.161097 10.398719 5.836391 3.487354 9.230227 39 H 6.662983 8.735087 4.893384 3.488284 7.541098 40 H 5.157670 7.243317 2.520722 5.648094 6.253304 41 H 4.111621 4.389529 4.986051 10.811002 4.449069 42 H 7.006140 6.006453 8.299227 14.989429 6.942930 43 H 6.628004 5.931854 7.431493 14.702420 6.852203 44 H 3.263929 3.971580 4.035159 10.905888 4.128779 45 H 2.520535 4.196358 2.732945 9.136639 3.755407 46 H 5.582468 6.869952 2.968755 9.613720 6.583304 47 H 6.623252 7.853286 3.464867 10.531735 7.699153 48 H 6.029780 6.830699 4.169720 11.309413 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339172 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826965 3.914085 2.550984 1.534589 0.000000 16 C 5.434827 2.956819 2.518863 1.506650 2.483361 17 C 7.216130 4.762573 4.810851 3.914174 4.677969 18 C 6.679937 4.355453 4.268884 3.669824 4.344522 19 C 10.412425 8.933022 8.937482 8.922830 9.255380 20 C 7.406601 5.333722 5.287483 4.936683 5.475794 21 C 8.395567 6.366457 6.524364 6.143404 6.765577 22 C 9.282169 7.446356 7.594297 7.342911 7.879939 23 C 9.283198 7.636352 7.628861 7.537184 7.918815 24 C 8.400531 6.804244 6.608363 6.600207 6.859808 25 C 7.416367 5.607131 5.351350 5.237281 5.549130 26 C 3.205054 2.506499 1.523988 2.531164 3.006683 27 C 3.591347 3.568493 2.536906 3.623829 3.675714 28 C 4.220114 4.698522 3.806954 4.769014 4.684301 29 C 4.521516 5.054151 4.348047 5.121371 5.137971 30 C 4.215626 4.367803 3.843125 4.414513 4.680410 31 C 3.560056 3.090527 2.553853 3.112224 3.643884 32 H 3.132314 4.460523 5.181540 6.618162 7.567672 33 H 1.081516 2.857155 3.536850 4.810824 5.839705 34 H 4.344991 2.644030 1.931056 2.511132 3.073745 35 H 4.878025 2.762761 2.165340 1.093001 2.159957 36 H 8.138830 5.719231 5.868830 4.950113 5.679100 37 H 8.631037 6.513461 6.807143 6.304107 7.042810 38 H 10.121042 8.305990 8.554355 8.274364 8.861074 39 H 8.655362 7.268880 6.957677 7.080555 7.202538 40 H 6.863055 5.126770 4.639491 4.612944 4.771902 41 H 3.903433 3.820201 2.739498 3.875166 3.819336 42 H 5.345156 6.099149 5.430978 6.173195 6.107126 43 H 4.869472 5.044343 4.688180 5.085113 5.397611 44 H 2.736871 1.091228 2.188882 2.811071 4.234807 45 H 3.312194 1.091452 2.178620 2.765187 4.188676 46 H 6.000138 4.197923 2.769658 2.164778 1.091979 47 H 6.785768 4.710590 3.502179 2.169734 1.092029 48 H 5.787990 4.239837 2.811935 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715924 3.024379 2.501949 3.721251 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539874 4.939266 3.765081 2.455090 2.421107 25 C 4.155658 3.758780 2.487210 3.722256 1.400410 26 C 3.861040 6.236403 5.759129 10.320607 6.778022 27 C 4.886954 7.253009 6.586175 10.598138 7.418831 28 C 6.137008 8.538144 7.936203 11.945577 8.800209 29 C 6.574822 8.974273 8.560965 12.969362 9.574443 30 C 5.854365 8.178978 7.946970 12.751154 9.092724 31 C 4.506404 6.813598 6.585582 11.491138 7.752206 32 H 6.800955 8.037801 7.141593 9.013360 7.249246 33 H 5.688448 7.594443 7.199036 11.309696 8.077200 34 H 2.491258 4.247041 3.231132 7.128121 3.831412 35 H 2.120782 4.258904 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601417 2.936479 37 H 4.818064 2.735068 2.724640 4.588615 2.160761 38 H 6.861921 5.068611 4.649495 2.673397 3.405637 39 H 6.185287 5.879519 4.636443 2.673570 3.405780 40 H 3.776132 4.027191 2.685653 4.597741 2.150615 41 H 4.925264 7.181243 6.338299 9.865981 6.985616 42 H 7.639988 10.041023 9.639103 13.994546 10.647898 43 H 6.488038 8.719369 8.630782 13.625221 9.850588 44 H 3.343496 5.070238 4.941657 9.816822 6.063082 45 H 2.571175 3.922993 3.505250 8.052827 4.428919 46 H 2.756832 4.791373 4.174455 8.554520 5.069081 47 H 2.695188 4.494790 4.396063 9.427256 5.581504 48 H 3.437663 5.711769 5.399372 10.229832 6.521307 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038546 9.087102 9.049372 7.956415 6.741351 27 C 8.739945 9.658225 9.424160 8.217700 7.125145 28 C 10.121842 11.044145 10.792496 9.567739 8.495606 29 C 10.855152 11.876519 11.753648 10.587237 9.434991 30 C 10.305352 11.424059 11.462452 10.392194 9.154374 31 C 8.942295 10.082114 10.176093 9.154737 7.887661 32 H 8.048622 8.503689 8.213319 7.426203 6.909788 33 H 9.089031 10.063274 10.127708 9.232998 8.166722 34 H 5.156340 6.042670 5.873919 4.757754 3.575220 35 H 6.798049 8.069637 8.394677 7.545853 6.169771 36 H 2.924920 4.245390 5.261084 5.279704 4.283403 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328008 9.131634 8.763879 7.502333 6.511015 42 H 11.934480 12.946265 12.797309 11.611545 10.479502 43 H 11.012992 12.183747 12.307881 11.286794 10.016968 44 H 7.009452 8.170192 8.489762 7.732961 6.498180 45 H 5.364062 6.455499 6.741299 6.028923 4.846384 46 H 6.425901 7.411590 7.280935 6.125781 4.894348 47 H 6.780940 7.934574 8.076242 7.110938 5.798670 48 H 7.825975 8.926858 8.916384 7.805787 6.523911 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535162 5.465451 6.248030 7.018906 7.073676 33 H 3.043394 3.535420 3.903456 3.882109 3.429774 34 H 3.199839 3.616746 5.002668 5.884052 5.639086 35 H 2.742732 4.021999 4.969546 5.021420 4.065674 36 H 7.287442 8.326982 9.605654 10.008374 9.166593 37 H 8.326539 9.166698 10.530595 11.147773 10.474264 38 H 10.060941 10.677065 12.063193 12.864145 12.365067 39 H 8.193295 8.272407 9.574396 10.688355 10.633562 40 H 5.932029 6.200036 7.551001 8.542370 8.354843 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989531 4.916487 4.968060 4.034074 45 H 3.457216 4.471215 5.688318 6.113556 5.417251 46 H 3.347712 3.694715 4.801074 5.517395 5.290660 47 H 4.007778 4.731277 5.657184 5.990696 5.435997 48 H 2.667943 3.178250 3.939114 4.281685 3.911758 31 32 33 34 35 31 C 0.000000 32 H 6.378851 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961669 4.921658 0.000000 35 H 2.796337 7.125309 4.721916 3.516439 0.000000 36 H 7.805338 8.858833 8.519216 5.287651 5.201735 37 H 9.092705 8.513545 9.254356 5.685294 6.805145 38 H 11.009549 9.271952 10.903642 7.066646 8.938743 39 H 9.468695 7.461785 9.518624 5.038156 8.088734 40 H 7.144373 6.516296 7.579631 2.784563 5.628420 41 H 3.371822 5.125755 4.123366 3.185476 4.516190 42 H 3.388289 7.777643 4.644114 6.937029 6.028225 43 H 2.134511 7.867187 3.944002 6.556891 4.533772 44 H 2.798986 5.164916 2.695695 3.630443 2.580867 45 H 4.098878 4.603508 3.799223 2.525210 3.094377 46 H 4.288899 7.318330 6.175757 2.625884 3.062902 47 H 4.442381 8.544995 6.759645 3.896199 2.514975 48 H 3.112249 7.776652 5.646729 3.726851 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.305009 0.000000 38 H 4.709308 2.464330 0.000000 39 H 6.294100 4.960019 4.302056 0.000000 40 H 4.753319 4.298055 4.959663 2.479335 0.000000 41 H 8.258018 8.867460 10.173464 7.452301 5.538371 42 H 11.070582 12.230861 13.938219 11.673692 9.567565 43 H 9.655064 11.096163 13.091511 11.582445 9.261779 44 H 5.956390 7.008720 8.972738 8.261459 6.070545 45 H 4.828853 5.473620 7.276910 6.600845 4.538002 46 H 5.804520 6.861500 8.438860 6.353938 4.009621 47 H 5.388495 6.969286 8.867965 7.527703 5.133069 48 H 6.710685 8.105677 9.918604 8.071386 5.681045 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965339 4.505842 0.000000 45 H 4.552381 7.168955 6.066299 1.778141 0.000000 46 H 3.523201 6.480493 6.127451 4.755514 4.377114 47 H 4.896290 6.911279 6.020664 4.916138 4.848291 48 H 3.518213 5.184325 4.622896 4.442625 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359455 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992596786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2603. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2603. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 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 0.000000114 -0.000003055 -0.000001325 2 9 -0.000000952 -0.000001341 -0.000000259 3 9 0.000001088 0.000003006 0.000000939 4 8 0.000000461 0.000000867 0.000000298 5 7 -0.000002083 0.000000874 0.000000828 6 7 -0.000002024 0.000001389 0.000001330 7 7 -0.000003136 0.000002208 0.000001769 8 7 0.000000692 -0.000000980 -0.000000528 9 7 0.000001304 0.000001190 0.000000173 10 6 -0.000002652 0.000002258 0.000001733 11 6 -0.000002529 0.000001291 0.000001231 12 6 -0.000001437 -0.000000362 0.000000263 13 6 -0.000000106 0.000000015 0.000000077 14 6 0.000000628 -0.000001101 -0.000000615 15 6 0.000001884 -0.000000884 -0.000000922 16 6 0.000000264 -0.000001479 -0.000000811 17 6 0.000000161 -0.000002689 -0.000001182 18 6 0.000000456 -0.000001591 -0.000000764 19 6 0.000001033 0.000000818 -0.000000113 20 6 0.000000563 -0.000000947 -0.000000572 21 6 0.000000178 -0.000001495 -0.000000702 22 6 0.000000406 -0.000000965 -0.000000518 23 6 0.000000969 0.000000146 -0.000000158 24 6 0.000001350 0.000000724 -0.000000101 25 6 0.000001278 0.000000100 -0.000000271 26 6 0.000000006 0.000000436 0.000000122 27 6 0.000000557 0.000001531 0.000000463 28 6 0.000000555 0.000001918 0.000000668 29 6 0.000000122 0.000001261 0.000000480 30 6 -0.000000405 0.000000134 0.000000171 31 6 -0.000000533 -0.000000255 0.000000056 32 1 -0.000002868 0.000002995 0.000002104 33 1 -0.000002589 0.000000846 0.000001168 34 1 0.000000495 0.000000578 0.000000080 35 1 0.000000135 -0.000001779 -0.000000800 36 1 0.000000023 -0.000003418 -0.000001417 37 1 -0.000000318 -0.000002347 -0.000000899 38 1 -0.000000002 -0.000001360 -0.000000581 39 1 0.000001852 0.000001577 0.000000122 40 1 0.000001546 0.000000566 -0.000000227 41 1 0.000000881 0.000002113 0.000000620 42 1 0.000000168 0.000001589 0.000000618 43 1 -0.000000812 -0.000000427 0.000000057 44 1 -0.000001907 -0.000000919 0.000000160 45 1 -0.000001531 -0.000000596 0.000000211 46 1 0.000002332 -0.000000185 -0.000000757 47 1 0.000002366 -0.000001643 -0.000001379 48 1 0.000002020 -0.000000610 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001285 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 0.000000027 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -1.73D-11 DEPred=-5.93D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.01497441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 -0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 0.00000 0.00000 -0.00000 -0.00000 1.93153 A23 1.86719 0.00000 0.00000 0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92535 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 -0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 0.00000 0.00000 0.00000 2.13679 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A50 2.08172 0.00000 0.00000 0.00000 0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A52 2.09815 0.00000 0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 -0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 0.00000 0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 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-3.14137 D85 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13879 0.00000 0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 -0.00000 -0.00000 -0.00438 D96 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 -0.00000 0.00000 -0.00000 -0.00000 -0.00020 D98 -3.13395 0.00000 0.00000 -0.00000 -0.00000 -3.13395 D99 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.11076 0.00000 0.00000 0.00000 0.00000 -3.11076 D102 0.02591 0.00000 0.00000 0.00000 0.00000 0.02591 D103 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.586154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963121 7.946504 6.664018 2 9 0 -2.012782 10.802632 2.890067 3 9 0 2.348987 9.531858 -0.058556 4 8 0 1.107084 8.410638 4.440556 5 7 0 1.134655 11.169481 5.058019 6 7 0 2.181907 10.899867 5.862979 7 7 0 2.704168 12.552643 4.414233 8 7 0 -0.482827 7.355914 6.490466 9 7 0 3.712398 4.226346 12.040530 10 6 0 3.095868 11.753442 5.441919 11 6 0 1.464727 12.150894 4.199220 12 6 0 -0.086662 10.392499 5.137517 13 6 0 -0.045094 9.172601 4.181971 14 6 0 -1.330094 8.307374 4.365556 15 6 0 -1.303028 7.078774 3.446441 16 6 0 -1.462950 7.860286 5.798195 17 6 0 -2.194780 7.255440 8.035230 18 6 0 -0.875931 7.013136 7.769420 19 6 0 2.938013 4.699507 11.321377 20 6 0 0.107561 6.424893 8.696866 21 6 0 -0.142892 6.373013 10.074338 22 6 0 0.779664 5.805111 10.938676 23 6 0 1.975808 5.286781 10.428242 24 6 0 2.242422 5.340818 9.055911 25 6 0 1.310256 5.907806 8.199581 26 6 0 0.060307 9.664762 2.743497 27 6 0 1.174492 9.354239 1.964877 28 6 0 1.264606 9.844107 0.671037 29 6 0 0.284937 10.642508 0.103250 30 6 0 -0.831515 10.958379 0.871058 31 6 0 -0.921438 10.467667 2.162816 32 1 0 4.075742 11.805737 5.894760 33 1 0 0.778462 12.534916 3.456761 34 1 0 0.975853 7.977030 5.303244 35 1 0 -2.195564 8.927414 4.118246 36 1 0 -2.751335 7.050686 8.937692 37 1 0 -1.056944 6.793885 10.479185 38 1 0 0.584551 5.768068 12.004346 39 1 0 3.171468 4.937943 8.668714 40 1 0 1.505910 5.947212 7.134309 41 1 0 1.965222 8.737800 2.372434 42 1 0 0.398073 11.004594 -0.911449 43 1 0 -1.631134 11.579055 0.484339 44 1 0 -0.934602 11.038092 4.903027 45 1 0 -0.171754 10.052249 6.171082 46 1 0 -0.414828 6.478779 3.655067 47 1 0 -2.190653 6.464207 3.610626 48 1 0 -1.282574 7.385418 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827351 0.000000 3 F 8.713486 5.416112 0.000000 4 O 4.661091 4.226016 4.800152 0.000000 5 N 5.455143 3.839395 5.507790 2.827231 0.000000 6 N 5.986262 5.142283 6.079797 3.061828 1.348105 7 N 7.641742 5.256923 5.408987 4.439322 2.188828 8 N 2.555538 5.213779 7.459463 2.800427 4.383086 9 N 9.343929 12.639469 13.281387 9.058453 10.178769 10 C 7.259315 5.789153 5.979004 4.016507 2.082005 11 C 6.584676 3.952817 5.076408 3.765058 1.345234 12 C 4.072728 2.988173 5.802781 2.416311 1.449703 13 C 4.022282 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723126 3.831504 5.624931 2.927587 5.027263 16 C 1.734242 4.173359 7.185162 2.958234 4.271556 17 C 1.717015 6.252071 9.557054 5.015823 5.938741 18 C 2.539577 6.281782 8.832964 4.119065 5.354377 19 C 8.188856 11.525862 12.377457 8.029352 9.183808 20 C 3.984578 7.574917 9.556916 4.801917 6.066898 21 C 4.696791 8.644753 10.902444 6.119955 7.057031 22 C 6.071796 9.876896 11.717104 7.008676 7.967723 23 C 6.755482 10.156650 11.319579 6.809226 8.009556 24 C 6.293522 9.271235 10.032432 5.658117 7.154271 25 C 4.977549 7.949392 9.077970 4.520588 6.130699 26 C 5.240612 2.369373 3.620390 2.355542 2.962333 27 C 6.417436 3.621123 2.346331 2.650267 3.586673 28 C 7.575645 4.072362 1.343759 4.035953 4.584661 29 C 7.801410 3.615453 2.349474 4.946655 5.054647 30 C 6.868298 2.344365 3.607594 4.794837 4.630446 31 C 5.548473 1.353561 4.062747 3.678909 3.619705 32 H 8.064182 6.863274 6.602589 4.738601 3.123291 33 H 6.733459 3.333616 4.882864 4.252707 2.134318 34 H 4.167512 4.768584 5.749077 0.974407 3.205791 35 H 2.834128 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155160 10.634941 6.079564 6.864201 37 H 4.417866 8.635878 11.407929 6.615281 7.303286 38 H 6.771312 10.731405 12.759034 8.029143 8.816424 39 H 7.120634 9.729531 9.896755 5.847958 7.484503 40 H 4.918392 7.346420 8.080704 3.672035 5.632132 41 H 6.582736 4.511761 2.586023 2.262866 3.716891 42 H 8.833868 4.506055 2.588908 5.989596 6.017000 43 H 7.290957 2.556563 4.508561 5.760934 5.360587 44 H 4.095595 2.295631 6.137427 3.359446 2.079209 45 H 3.531129 3.836342 6.740425 2.706480 2.047883 46 H 4.207350 4.672728 5.545355 2.581722 5.135354 47 H 3.480964 4.401451 6.594067 3.918220 5.940726 48 H 4.619054 3.528798 4.881745 3.306430 5.218850 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478186 6.440006 0.000000 9 N 9.221737 11.335968 7.628717 0.000000 10 C 1.319548 1.359518 5.765827 10.028906 0.000000 11 C 2.201706 1.320549 5.659912 11.372626 2.088753 12 C 2.435184 3.602513 3.347874 10.005293 3.474669 13 C 3.281580 4.363150 2.970035 10.017042 4.256037 14 C 4.614915 5.856616 2.477575 10.049216 5.711662 15 C 5.708343 6.852554 3.164746 10.351290 6.721960 16 C 4.746392 6.426387 1.301641 8.885746 6.005532 17 C 6.095566 8.072898 2.308068 7.753231 7.412708 18 C 5.300148 7.400036 1.381214 6.860127 6.607795 19 C 8.295196 10.461122 6.488171 1.157900 9.184277 20 C 5.688517 7.914079 2.466488 5.385958 6.922290 21 C 6.605501 8.850445 3.731727 4.830875 7.803710 22 C 7.327041 9.581298 4.877033 3.508206 8.423882 23 C 7.238152 9.459999 5.082547 2.596100 8.242309 24 C 6.411045 8.588877 4.250777 3.508679 7.410199 25 C 5.580337 7.773398 2.869363 4.832234 6.705563 26 C 3.969615 4.256903 4.434585 11.373169 4.567133 27 C 4.312662 4.309182 5.217371 11.586848 4.640871 28 C 5.377019 4.839425 6.565849 12.915739 5.455309 29 C 6.069531 5.299610 7.224104 13.979030 6.134891 30 C 5.831244 5.253268 6.684091 13.810304 6.078587 31 C 4.848583 4.749845 5.348265 12.569637 5.342704 32 H 2.099577 2.151986 6.398152 9.764716 1.080719 33 H 3.230004 2.150677 6.133211 12.301277 3.149908 34 H 3.211050 4.971283 1.980664 8.182135 4.333010 35 H 5.108514 6.102235 3.321220 10.943795 6.143110 36 H 6.971867 8.971941 3.350852 7.706124 8.278051 37 H 6.975572 9.170218 4.068829 5.637081 8.198604 38 H 8.161085 10.398705 5.836388 3.487354 9.230215 39 H 6.663027 8.735138 4.893386 3.488283 7.541151 40 H 5.157717 7.243367 2.520725 5.648095 6.253356 41 H 4.111616 4.389534 4.986054 10.811009 4.449067 42 H 7.006133 6.006448 8.299228 14.989434 6.942921 43 H 6.627997 5.931845 7.431493 14.702422 6.852194 44 H 3.263930 3.971578 4.035157 10.905890 4.128779 45 H 2.520537 4.196358 2.732946 9.136641 3.755408 46 H 5.582466 6.869956 2.968750 9.613711 6.583304 47 H 6.623251 7.853287 3.464864 10.531729 7.699152 48 H 6.029775 6.830699 4.169716 11.309406 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826967 3.914085 2.550983 1.534589 0.000000 16 C 5.434826 2.956817 2.518862 1.506650 2.483361 17 C 7.216124 4.762567 4.810848 3.914174 4.677972 18 C 6.679938 4.355451 4.268883 3.669823 4.344521 19 C 10.412438 8.933025 8.937484 8.922830 9.255374 20 C 7.406606 5.333722 5.287484 4.936683 5.475791 21 C 8.395556 6.366445 6.524357 6.143402 6.765576 22 C 9.282163 7.446348 7.594292 7.342908 7.879937 23 C 9.283209 7.636354 7.628863 7.537183 7.918810 24 C 8.400559 6.804257 6.608372 6.600208 6.859800 25 C 7.416394 5.607146 5.351360 5.237282 5.549122 26 C 3.205055 2.506499 1.523988 2.531164 3.006684 27 C 3.591352 3.568493 2.536906 3.623829 3.675715 28 C 4.220117 4.698522 3.806954 4.769013 4.684302 29 C 4.521515 5.054151 4.348047 5.121370 5.137973 30 C 4.215623 4.367802 3.843124 4.414513 4.680413 31 C 3.560053 3.090526 2.553853 3.112223 3.643886 32 H 3.132314 4.460524 5.181539 6.618162 7.567669 33 H 1.081516 2.857155 3.536854 4.810824 5.839709 34 H 4.344998 2.644030 1.931056 2.511131 3.073741 35 H 4.878023 2.762762 2.165340 1.093001 2.159957 36 H 8.138822 5.719224 5.868828 4.950113 5.679104 37 H 8.631010 6.513438 6.807131 6.304103 7.042812 38 H 10.121026 8.305975 8.554347 8.274361 8.861074 39 H 8.655403 7.268902 6.957691 7.080557 7.202527 40 H 6.863098 5.126797 4.639510 4.612947 4.771890 41 H 3.903441 3.820202 2.739498 3.875166 3.819335 42 H 5.345156 6.099149 5.430978 6.173195 6.107128 43 H 4.869466 5.044341 4.688180 5.085113 5.397614 44 H 2.736869 1.091228 2.188881 2.811070 4.234807 45 H 3.312193 1.091452 2.178620 2.765188 4.188676 46 H 6.000143 4.197923 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787992 4.239837 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608867 5.702232 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715922 3.024381 2.501949 3.721251 1.401016 22 C 5.973073 4.402360 3.774190 2.455055 2.421067 23 C 6.315482 5.195761 4.264042 1.438200 2.789858 24 C 5.539874 4.939264 3.765081 2.455089 2.421107 25 C 4.155659 3.758778 2.487209 3.722256 1.400410 26 C 3.861040 6.236401 5.759128 10.320610 6.778023 27 C 4.886955 7.253009 6.586176 10.598143 7.418834 28 C 6.137008 8.538144 7.936204 11.945583 8.800211 29 C 6.574821 8.974271 8.560965 12.969366 9.574444 30 C 5.854364 8.178974 7.946968 12.751156 9.092724 31 C 4.506402 6.813594 6.585580 11.491140 7.752205 32 H 6.800958 8.037803 7.141600 9.013385 7.249259 33 H 5.688446 7.594433 7.199035 11.309708 8.077202 34 H 2.491258 4.247041 3.231133 7.128124 3.831414 35 H 2.120782 4.258904 4.328621 9.803770 5.703575 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818061 2.735072 2.724640 4.588615 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185288 5.879517 4.636442 2.673570 3.405780 40 H 3.776133 4.027187 2.685653 4.597741 2.150615 41 H 4.925265 7.181245 6.338302 9.865988 6.985620 42 H 7.639987 10.041021 9.639102 13.994551 10.647900 43 H 6.488036 8.719364 8.630779 13.625223 9.850587 44 H 3.343491 5.070227 4.941652 9.816824 6.063079 45 H 2.571174 3.922986 3.505247 8.052828 4.428918 46 H 2.756831 4.791374 4.174452 8.554511 5.069076 47 H 2.695189 4.494796 4.396064 9.427251 5.581502 48 H 3.437663 5.711772 5.399371 10.229825 6.521304 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791477 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407397 1.386978 0.000000 26 C 8.038540 9.087098 9.049374 7.956424 6.741361 27 C 8.739941 9.658223 9.424164 8.217712 7.125157 28 C 10.121838 11.044142 10.792501 9.567751 8.495618 29 C 10.855147 11.876516 11.753651 10.587247 9.435002 30 C 10.305345 11.424053 11.462454 10.392203 9.154382 31 C 8.942288 10.082108 10.176094 9.154745 7.887669 32 H 8.048618 8.503690 8.213341 7.426245 6.909827 33 H 9.089019 10.063266 10.127717 9.233022 8.166746 34 H 5.156336 6.042667 5.873922 4.757764 3.575232 35 H 6.798048 8.069636 8.394677 7.545855 6.169774 36 H 2.924923 4.245391 5.261082 5.279700 4.283399 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328006 9.131633 8.763885 7.502346 6.511028 42 H 11.934475 12.946262 12.797313 11.611556 10.479513 43 H 11.012984 12.183741 12.307882 11.286802 10.016976 44 H 7.009438 8.170181 8.489763 7.732972 6.498191 45 H 5.364048 6.455488 6.741300 6.028936 4.846398 46 H 6.425898 7.411586 7.280927 6.125769 4.894337 47 H 6.780944 7.934576 8.076238 7.110927 5.798659 48 H 7.825973 8.926855 8.916378 7.805778 6.523904 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535157 5.465444 6.248021 7.018895 7.073667 33 H 3.043400 3.535431 3.903467 3.882115 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742730 4.021997 4.969543 5.021417 4.065671 36 H 7.287439 8.326982 9.605653 10.008372 9.166589 37 H 8.326527 9.166687 10.530585 11.147761 10.474250 38 H 10.060933 10.677059 12.063186 12.864137 12.365058 39 H 8.193311 8.272425 9.574414 10.688372 10.633577 40 H 5.932047 6.200056 7.551020 8.542387 8.354859 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989532 4.916489 4.968061 4.034074 45 H 3.457216 4.471215 5.688317 6.113556 5.417251 46 H 3.347716 3.694719 4.801080 5.517401 5.290666 47 H 4.007778 4.731276 5.657183 5.990696 5.435998 48 H 2.667943 3.178248 3.939113 4.281687 3.911762 31 32 33 34 35 31 C 0.000000 32 H 6.378844 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961673 4.921665 0.000000 35 H 2.796334 7.125309 4.721914 3.516439 0.000000 36 H 7.805334 8.858834 8.519205 5.287651 5.201735 37 H 9.092691 8.513524 9.254328 5.685285 6.805141 38 H 11.009539 9.271942 10.903625 7.066640 8.938741 39 H 9.468709 7.461845 9.518662 5.038170 8.088737 40 H 7.144388 6.516352 7.579670 2.784586 5.628424 41 H 3.371822 5.125750 4.123379 3.185478 4.516188 42 H 3.388289 7.777632 4.644119 6.937029 6.028222 43 H 2.134511 7.867177 3.943998 6.556891 4.533769 44 H 2.798985 5.164916 2.695692 3.630443 2.580866 45 H 4.098878 4.603510 3.799222 2.525209 3.094381 46 H 4.288904 7.318329 6.175764 2.625879 3.062902 47 H 4.442382 8.544994 6.759647 3.896197 2.514974 48 H 3.112253 7.776646 5.646734 3.726845 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305018 0.000000 38 H 4.709311 2.464331 0.000000 39 H 6.294095 4.960020 4.302056 0.000000 40 H 4.753313 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867452 10.173460 7.452321 5.538394 42 H 11.070579 12.230849 13.938211 11.673709 9.567582 43 H 9.655058 11.096148 13.091501 11.582459 9.261793 44 H 5.956379 7.008694 8.972720 8.261478 6.070567 45 H 4.828845 5.473595 7.276893 6.600866 4.538028 46 H 5.804521 6.861500 8.438858 6.353924 4.009604 47 H 5.388502 6.969295 8.867970 7.527687 5.133050 48 H 6.710689 8.105678 9.918603 8.071375 5.681034 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483774 5.965340 4.505841 0.000000 45 H 4.552381 7.168954 6.066298 1.778141 0.000000 46 H 3.523204 6.480499 6.127458 4.755513 4.377112 47 H 4.896289 6.911279 6.020665 4.916136 4.848292 48 H 3.518208 5.184327 4.622901 4.442626 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772864 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359458 0.0722536 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8992069390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000006 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000009 -0.000003062 -0.000001247 2 9 -0.000001054 -0.000001309 -0.000000281 3 9 0.000001026 0.000003006 0.000000991 4 8 0.000000437 0.000000936 0.000000237 5 7 -0.000002152 0.000000616 0.000000974 6 7 -0.000002167 0.000001519 0.000001171 7 7 -0.000002875 0.000002111 0.000001687 8 7 0.000000660 -0.000000895 -0.000000607 9 7 0.000001275 0.000001239 0.000000128 10 6 -0.000002663 0.000002382 0.000001810 11 6 -0.000002547 0.000001289 0.000001323 12 6 -0.000001361 -0.000000119 0.000000327 13 6 -0.000000034 -0.000000122 0.000000068 14 6 0.000000519 -0.000001082 -0.000000645 15 6 0.000001862 -0.000000913 -0.000000950 16 6 0.000000453 -0.000001592 -0.000000749 17 6 0.000000142 -0.000002726 -0.000001176 18 6 0.000000446 -0.000001546 -0.000000835 19 6 0.000001254 0.000000649 0.000000122 20 6 0.000000588 -0.000000969 -0.000000597 21 6 0.000000144 -0.000001545 -0.000000658 22 6 0.000000098 -0.000000898 -0.000000446 23 6 0.000000974 0.000000169 -0.000000245 24 6 0.000001437 0.000000790 -0.000000293 25 6 0.000001242 0.000000190 -0.000000317 26 6 0.000000037 0.000000443 0.000000176 27 6 0.000000464 0.000001539 0.000000549 28 6 0.000000688 0.000001919 0.000000513 29 6 0.000000054 0.000001251 0.000000555 30 6 -0.000000440 0.000000149 0.000000181 31 6 -0.000000390 -0.000000252 -0.000000042 32 1 -0.000002881 0.000002993 0.000002099 33 1 -0.000002658 0.000000854 0.000001097 34 1 0.000000528 0.000000568 0.000000091 35 1 0.000000139 -0.000001802 -0.000000770 36 1 -0.000000008 -0.000003405 -0.000001442 37 1 -0.000000317 -0.000002435 -0.000000901 38 1 -0.000000018 -0.000001423 -0.000000554 39 1 0.000001917 0.000001619 0.000000130 40 1 0.000001590 0.000000605 -0.000000183 41 1 0.000000906 0.000002082 0.000000636 42 1 0.000000174 0.000001588 0.000000612 43 1 -0.000000796 -0.000000428 0.000000055 44 1 -0.000001878 -0.000000941 0.000000207 45 1 -0.000001539 -0.000000613 0.000000164 46 1 0.000002335 -0.000000186 -0.000000749 47 1 0.000002373 -0.000001643 -0.000001376 48 1 0.000002009 -0.000000601 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003405 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000089 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 4.18D-11 DEPred=-3.59D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.99984163D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53933 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18812 R16 2.04226 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2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 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-3.11077 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-8.795185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946471 6.664017 2 9 0 -2.012779 10.802654 2.890065 3 9 0 2.348967 9.531813 -0.058562 4 8 0 1.107067 8.410632 4.440555 5 7 0 1.134682 11.169464 5.058021 6 7 0 2.181915 10.899844 5.863003 7 7 0 2.704238 12.552573 4.414226 8 7 0 -0.482836 7.355939 6.490474 9 7 0 3.712430 4.226404 12.040526 10 6 0 3.095902 11.753388 5.441938 11 6 0 1.464789 12.150851 4.199205 12 6 0 -0.086652 10.392508 5.137517 13 6 0 -0.045104 9.172606 4.181974 14 6 0 -1.330115 8.307396 4.365566 15 6 0 -1.303078 7.078801 3.446442 16 6 0 -1.462964 7.860298 5.798203 17 6 0 -2.194798 7.255405 8.035225 18 6 0 -0.875941 7.013133 7.769420 19 6 0 2.938038 4.699554 11.321374 20 6 0 0.107560 6.424901 8.696865 21 6 0 -0.142943 6.372912 10.074324 22 6 0 0.779621 5.805023 10.938662 23 6 0 1.975825 5.286815 10.428240 24 6 0 2.242488 5.340962 9.055923 25 6 0 1.310313 5.907936 8.199594 26 6 0 0.060297 9.664761 2.743496 27 6 0 1.174476 9.354219 1.964874 28 6 0 1.264593 9.844080 0.671031 29 6 0 0.284932 10.642491 0.103244 30 6 0 -0.831514 10.958380 0.871054 31 6 0 -0.921439 10.467675 2.162813 32 1 0 4.075771 11.805669 5.894793 33 1 0 0.778544 12.534872 3.456728 34 1 0 0.975837 7.977032 5.303248 35 1 0 -2.195579 8.927451 4.118270 36 1 0 -2.751356 7.050632 8.937679 37 1 0 -1.057043 6.793685 10.479165 38 1 0 0.584468 5.767894 12.004321 39 1 0 3.171579 4.938182 8.668735 40 1 0 1.506008 5.947424 7.134332 41 1 0 1.965199 8.737772 2.372433 42 1 0 0.398070 11.004571 -0.911456 43 1 0 -1.631127 11.579064 0.484333 44 1 0 -0.934579 11.038117 4.903025 45 1 0 -0.171755 10.052261 6.171081 46 1 0 -0.414877 6.478800 3.655046 47 1 0 -2.190703 6.464239 3.610642 48 1 0 -1.282645 7.385453 2.398272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827390 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661099 4.226018 4.800149 0.000000 5 N 5.455189 3.839413 5.507796 2.827221 0.000000 6 N 5.986290 5.142302 6.079832 3.061835 1.348105 7 N 7.641791 5.256951 5.408978 4.439294 2.188829 8 N 2.555538 5.213781 7.459451 2.800416 4.383064 9 N 9.343931 12.639464 13.281354 9.058435 10.178715 10 C 7.259349 5.789178 5.979031 4.016498 2.082005 11 C 6.584732 3.952843 5.076388 3.765030 1.345234 12 C 4.072776 2.988181 5.802782 2.416310 1.449702 13 C 4.022301 2.863185 4.882905 1.405335 2.479273 14 C 2.842522 2.978162 5.882836 2.440519 3.840071 15 C 3.723098 3.831490 5.624923 2.927598 5.027264 16 C 1.734243 4.173371 7.185158 2.958232 4.271558 17 C 1.717014 6.252102 9.557051 5.015825 5.938773 18 C 2.539577 6.281798 8.832955 4.119061 5.354379 19 C 8.188858 11.525858 12.377427 8.029335 9.183758 20 C 3.984579 7.574925 9.556899 4.801907 6.066880 21 C 4.696788 8.644795 10.902462 6.119982 7.057091 22 C 6.071794 9.876929 11.717114 7.008695 7.967762 23 C 6.755484 10.156650 11.319553 6.809210 8.009515 24 C 6.293528 9.271202 10.032369 5.658063 7.154151 25 C 4.977555 7.949359 9.077909 4.520527 6.130579 26 C 5.240630 2.369373 3.620390 2.355541 2.962340 27 C 6.417445 3.621123 2.346331 2.650264 3.586677 28 C 7.575656 4.072363 1.343758 4.035951 4.584670 29 C 7.801427 3.615453 2.349474 4.946652 5.054660 30 C 6.868323 2.344364 3.607595 4.794836 4.630462 31 C 5.548501 1.353561 4.062746 3.678909 3.619720 32 H 8.064208 6.863299 6.602629 4.738596 3.123292 33 H 6.733525 3.333643 4.882813 4.252670 2.134318 34 H 4.167517 4.768586 5.749073 0.974407 3.205774 35 H 2.834132 2.249065 6.201942 3.358338 4.123152 36 H 2.452942 7.155195 10.634939 6.079568 6.864242 37 H 4.417860 8.635954 11.407978 6.615338 7.303417 38 H 6.771307 10.731457 12.759064 8.029180 8.816506 39 H 7.120641 9.729473 9.896659 5.847874 7.484322 40 H 4.918404 7.346355 8.080604 3.671918 5.631931 41 H 6.582737 4.511761 2.586023 2.262862 3.716890 42 H 8.833886 4.506055 2.588908 5.989593 6.017014 43 H 7.290987 2.556563 4.508561 5.760934 5.360605 44 H 4.095661 2.295641 6.137425 3.359446 2.079211 45 H 3.531174 3.836344 6.740428 2.706483 2.047882 46 H 4.207331 4.672708 5.545324 2.581727 5.135348 47 H 3.480915 4.401447 6.594064 3.918225 5.940726 48 H 4.619026 3.528771 4.881753 3.306454 5.218858 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478156 6.439973 0.000000 9 N 9.221664 11.335873 7.628718 0.000000 10 C 1.319548 1.359518 5.765791 10.028807 0.000000 11 C 2.201706 1.320548 5.659887 11.372557 2.088753 12 C 2.435183 3.602513 3.347866 10.005269 3.474669 13 C 3.281589 4.363141 2.970027 10.017027 4.256039 14 C 4.614916 5.856611 2.477576 10.049218 5.711660 15 C 5.708355 6.852545 3.164764 10.351318 6.721964 16 C 4.746387 6.426384 1.301641 8.885747 6.005526 17 C 6.095580 8.072928 2.308068 7.753234 7.412725 18 C 5.300135 7.400027 1.381214 6.860128 6.607778 19 C 8.295128 10.461036 6.488171 1.157901 9.184186 20 C 5.688483 7.914045 2.466488 5.385959 6.922248 21 C 6.605551 8.850501 3.731736 4.830875 7.803758 22 C 7.327069 9.581328 4.877040 3.508207 8.423905 23 C 7.238091 9.459926 5.082548 2.596100 8.242230 24 C 6.410895 8.588708 4.250771 3.508679 7.410021 25 C 5.580188 7.773239 2.869353 4.832234 6.705394 26 C 3.969637 4.256903 4.434579 11.373151 4.567149 27 C 4.312690 4.309172 5.217361 11.586823 4.640891 28 C 5.377052 4.839424 6.565840 12.915712 5.455338 29 C 6.069563 5.299624 7.224098 13.979007 6.134925 30 C 5.831272 5.253291 6.684088 13.810288 6.078620 31 C 4.848606 4.749863 5.348263 12.569623 5.342729 32 H 2.099576 2.151987 6.398111 9.764596 1.080719 33 H 3.230003 2.150677 6.133191 12.301216 3.149908 34 H 3.211040 4.971248 1.980653 8.182119 4.332987 35 H 5.108510 6.102238 3.321218 10.943791 6.143109 36 H 6.971889 8.971984 3.350853 7.706131 8.278077 37 H 6.975697 9.170361 4.068845 5.637079 8.198736 38 H 8.161161 10.398791 5.836398 3.487356 9.230293 39 H 6.662806 8.734885 4.893375 3.488284 7.540888 40 H 5.157480 7.243116 2.520708 5.648093 6.253094 41 H 4.111642 4.389511 4.986040 10.810980 4.449078 42 H 7.006167 6.006464 8.299221 14.989409 6.942957 43 H 6.628025 5.931877 7.431492 14.702408 6.852229 44 H 3.263926 3.971586 4.035157 10.905873 4.128780 45 H 2.520530 4.196360 2.732934 9.136623 3.755405 46 H 5.582476 6.869932 2.968778 9.613753 6.583300 47 H 6.623255 7.853280 3.464876 10.531754 7.699152 48 H 6.029800 6.830699 4.169734 11.309440 6.893072 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339164 1.550145 0.000000 14 C 4.755134 2.547508 1.559982 0.000000 15 C 5.826957 3.914087 2.550985 1.534590 0.000000 16 C 5.434830 2.956828 2.518864 1.506650 2.483361 17 C 7.216163 4.762605 4.810861 3.914174 4.677957 18 C 6.679939 4.355464 4.268886 3.669825 4.344525 19 C 10.412376 8.933005 8.937470 8.922832 9.255401 20 C 7.406586 5.333722 5.287479 4.936684 5.475804 21 C 8.395618 6.366505 6.524389 6.143413 6.765576 22 C 9.282201 7.446391 7.594315 7.342918 7.879943 23 C 9.283158 7.636339 7.628851 7.537186 7.918834 24 C 8.400423 6.804184 6.608325 6.600202 6.859840 25 C 7.416263 5.607069 5.351308 5.237274 5.549161 26 C 3.205048 2.506500 1.523989 2.531164 3.006678 27 C 3.591332 3.568494 2.536905 3.623828 3.675710 28 C 4.220105 4.698524 3.806954 4.769014 4.684293 29 C 4.521516 5.054154 4.348048 5.121370 5.137960 30 C 4.215636 4.367807 3.843126 4.414514 4.680398 31 C 3.560065 3.090531 2.553855 3.112224 3.643874 32 H 3.132314 4.460523 5.181543 6.618161 7.567676 33 H 1.081516 2.857156 3.536836 4.810819 5.839689 34 H 4.344968 2.644026 1.931055 2.511135 3.073760 35 H 4.878027 2.762757 2.165340 1.093001 2.159958 36 H 8.138873 5.719267 5.868842 4.950111 5.679084 37 H 8.631150 6.513555 6.807195 6.304124 7.042799 38 H 10.121113 8.306050 8.554388 8.274375 8.861072 39 H 8.655196 7.268786 6.957617 7.080545 7.202580 40 H 6.862883 5.126657 4.639415 4.612930 4.771950 41 H 3.903410 3.820201 2.739496 3.875164 3.819334 42 H 5.345158 6.099152 5.430979 6.173195 6.107115 43 H 4.869488 5.044346 4.688182 5.085114 5.397598 44 H 2.736880 1.091227 2.188884 2.811075 4.234809 45 H 3.312197 1.091452 2.178619 2.765182 4.188677 46 H 6.000118 4.197924 2.769653 2.164778 1.091979 47 H 6.785763 4.710591 3.502180 2.169735 1.092029 48 H 5.787985 4.239840 2.811942 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608870 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715929 3.024372 2.501949 3.721251 1.401017 22 C 5.973078 4.402354 3.774190 2.455055 2.421067 23 C 6.315483 5.195764 4.264044 1.438200 2.789859 24 C 5.539871 4.939273 3.765082 2.455089 2.421108 25 C 4.155654 3.758789 2.487211 3.722256 1.400410 26 C 3.861042 6.236412 5.759130 10.320594 6.778018 27 C 4.886952 7.253011 6.586171 10.598121 7.418822 28 C 6.137007 8.538148 7.936200 11.945559 8.800200 29 C 6.574823 8.974281 8.560965 12.969345 9.574437 30 C 5.854370 8.178992 7.946975 12.751142 9.092723 31 C 4.506409 6.813614 6.585588 11.491128 7.752206 32 H 6.800947 8.037810 7.141574 9.013274 7.249205 33 H 5.688454 7.594482 7.199044 11.309654 8.077190 34 H 2.491256 4.247041 3.231128 7.128109 3.831404 35 H 2.120781 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209846 6.601422 2.936483 37 H 4.818074 2.735053 2.724641 4.588614 2.160762 38 H 6.861926 5.068603 4.649495 2.673398 3.405637 39 H 6.185282 5.879529 4.636444 2.673571 3.405780 40 H 3.776125 4.027205 2.685657 4.597740 2.150616 41 H 4.925258 7.181239 6.338291 9.865961 6.985603 42 H 7.639989 10.041031 9.639103 13.994529 10.647893 43 H 6.488044 8.719387 8.630789 13.625211 9.850589 44 H 3.343511 5.070279 4.941675 9.816810 6.063088 45 H 2.571179 3.923026 3.505262 8.052813 4.428920 46 H 2.756837 4.791367 4.174467 8.554552 5.069102 47 H 2.695182 4.494762 4.396057 9.427274 5.581507 48 H 3.437663 5.711757 5.399376 10.229857 6.521319 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038570 9.087119 9.049361 7.956376 6.741311 27 C 8.739964 9.658238 9.424145 8.217655 7.125100 28 C 10.121862 11.044158 10.792481 9.567694 8.495562 29 C 10.855175 11.876535 11.753635 10.587195 9.434951 30 C 10.305379 11.424079 11.462443 10.392158 9.154338 31 C 8.942323 10.082135 10.176086 9.154703 7.887627 32 H 8.048658 8.503704 8.213244 7.426043 6.909640 33 H 9.089085 10.063310 10.127674 9.232900 8.166629 34 H 5.156359 6.042683 5.873908 4.757714 3.575172 35 H 6.798056 8.069641 8.394675 7.545843 6.169761 36 H 2.924908 4.245382 5.261090 5.279718 4.283419 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156697 3.409450 3.875876 39 H 3.875589 3.409611 2.155744 1.084139 2.150541 40 H 3.397592 3.875673 3.392191 2.145393 1.083807 41 H 8.328023 9.131643 8.763861 7.502283 6.510964 42 H 11.934502 12.946281 12.797295 11.611503 10.479461 43 H 11.013021 12.183769 12.307875 11.286760 10.016936 44 H 7.009505 8.170230 8.489754 7.732909 6.498128 45 H 5.364116 6.455538 6.741288 6.028865 4.846320 46 H 6.425909 7.411604 7.280965 6.125826 4.894393 47 H 6.780918 7.934561 8.076257 7.110979 5.798712 48 H 7.825978 8.926867 8.916406 7.805820 6.523942 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535178 5.465472 6.248059 7.018937 7.073705 33 H 3.043373 3.535384 3.903424 3.882089 3.429771 34 H 3.199839 3.616745 5.002667 5.884051 5.639086 35 H 2.742737 4.022003 4.969552 5.021427 4.065681 36 H 7.287453 8.326985 9.605658 10.008384 9.166610 37 H 8.326589 9.166742 10.530641 11.147822 10.474318 38 H 10.060974 10.677094 12.063222 12.864177 12.365104 39 H 8.193234 8.272337 9.574325 10.688289 10.633502 40 H 5.931957 6.199957 7.550925 8.542300 8.354780 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745806 3.989530 4.916488 4.968060 4.034076 45 H 3.457216 4.471216 5.688320 6.113557 5.417253 46 H 3.347695 3.694693 4.801049 5.517368 5.290636 47 H 4.007777 4.731275 5.657182 5.990693 5.435995 48 H 2.667943 3.178257 3.939115 4.281677 3.911742 31 32 33 34 35 31 C 0.000000 32 H 6.378873 0.000000 33 H 2.972788 4.165045 0.000000 34 H 4.434556 4.961651 4.921632 0.000000 35 H 2.796343 7.125307 4.721920 3.516439 0.000000 36 H 7.805356 8.858849 8.519267 5.287653 5.201735 37 H 9.092761 8.513650 9.254471 5.685334 6.805160 38 H 11.009586 9.272015 10.903715 7.066671 8.938751 39 H 9.468638 7.461549 9.518473 5.038095 8.088719 40 H 7.144310 6.516071 7.579475 2.784468 5.628404 41 H 3.371822 5.125771 4.123325 3.185474 4.516193 42 H 3.388288 7.777678 4.644095 6.937028 6.028233 43 H 2.134511 7.867217 3.944010 6.556892 4.533779 44 H 2.798989 5.164916 2.695708 3.630442 2.580866 45 H 4.098879 4.603505 3.799229 2.525207 3.094365 46 H 4.288879 7.318329 6.175727 2.625901 3.062902 47 H 4.442379 8.544994 6.759638 3.896207 2.514979 48 H 3.112235 7.776670 5.646712 3.726874 2.483868 36 37 38 39 40 36 H 0.000000 37 H 2.304972 0.000000 38 H 4.709292 2.464327 0.000000 39 H 6.294119 4.960019 4.302057 0.000000 40 H 4.753343 4.298057 4.959663 2.479333 0.000000 41 H 8.258014 8.867498 10.173489 7.452226 5.538284 42 H 11.070592 12.230910 13.938251 11.673624 9.567496 43 H 9.655085 11.096219 13.091550 11.582389 9.261720 44 H 5.956438 7.008818 8.972801 8.261375 6.070449 45 H 4.828891 5.473722 7.276974 6.600754 4.537887 46 H 5.804511 6.861496 8.438867 6.353995 4.009688 47 H 5.388461 6.969241 8.867938 7.527763 5.133143 48 H 6.710668 8.105672 9.918608 8.071428 5.681089 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965340 4.505845 0.000000 45 H 4.552382 7.168957 6.066300 1.778140 0.000000 46 H 3.523183 6.480465 6.127428 4.755514 4.377119 47 H 4.896288 6.911276 6.020661 4.916142 4.848288 48 H 3.518228 5.184315 4.622875 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359448 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994764387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000033 -0.000024 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3521 3379. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 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 0.000000322 -0.000002997 -0.000001470 2 9 -0.000000779 -0.000001404 -0.000000170 3 9 0.000001385 0.000002958 0.000000702 4 8 0.000000557 0.000000485 0.000000359 5 7 -0.000001845 0.000001307 0.000000961 6 7 -0.000002062 0.000001366 0.000001252 7 7 -0.000002996 0.000002693 0.000002341 8 7 0.000000415 -0.000000902 -0.000000347 9 7 0.000001034 0.000001337 -0.000000028 10 6 -0.000002733 0.000001912 0.000001387 11 6 -0.000002719 0.000000623 0.000001124 12 6 -0.000001651 -0.000001026 0.000000202 13 6 -0.000000422 0.000000841 -0.000000180 14 6 0.000000853 -0.000001238 -0.000000604 15 6 0.000002154 -0.000000631 -0.000000674 16 6 0.000000294 -0.000001670 -0.000000826 17 6 -0.000000059 -0.000002764 -0.000001156 18 6 0.000000551 -0.000001577 -0.000000948 19 6 0.000001524 0.000000571 0.000000249 20 6 0.000000775 -0.000001046 -0.000000308 21 6 0.000000164 -0.000001461 -0.000001023 22 6 0.000000873 -0.000001160 -0.000000659 23 6 0.000000553 0.000000340 -0.000000205 24 6 0.000001325 0.000000657 0.000000189 25 6 0.000001012 0.000000190 -0.000000267 26 6 -0.000000249 0.000000385 0.000000185 27 6 0.000000833 0.000001501 0.000000241 28 6 -0.000000001 0.000001983 0.000001268 29 6 0.000000318 0.000001273 0.000000171 30 6 -0.000000261 0.000000081 0.000000179 31 6 -0.000000647 -0.000000252 0.000000406 32 1 -0.000002886 0.000003081 0.000002062 33 1 -0.000002606 0.000000910 0.000001027 34 1 0.000000459 0.000000612 0.000000022 35 1 0.000000045 -0.000001657 -0.000000915 36 1 0.000000154 -0.000003425 -0.000001421 37 1 -0.000000339 -0.000002275 -0.000000949 38 1 0.000000079 -0.000001377 -0.000000589 39 1 0.000001806 0.000001577 0.000000190 40 1 0.000001456 0.000000599 -0.000000249 41 1 0.000000872 0.000002162 0.000000559 42 1 0.000000120 0.000001577 0.000000681 43 1 -0.000000815 -0.000000439 0.000000050 44 1 -0.000001986 -0.000000758 -0.000000091 45 1 -0.000001429 -0.000000466 0.000000294 46 1 0.000002275 -0.000000183 -0.000000799 47 1 0.000002227 -0.000001704 -0.000001377 48 1 0.000002045 -0.000000611 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000126 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -2.86D-11 DEPred=-8.80D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.98683094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56356 0.43644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53933 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 -0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92743 0.00000 -0.00000 0.00000 0.00000 1.92744 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 -0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 0.00000 1.98788 A40 2.13678 -0.00000 0.00000 -0.00000 -0.00000 2.13678 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 0.00000 0.00000 2.08642 A55 2.10285 0.00000 0.00000 0.00000 0.00000 2.10285 A56 2.09389 -0.00000 -0.00000 -0.00000 -0.00000 2.09389 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09143 0.00000 -0.00000 0.00000 -0.00000 2.09143 A59 2.10152 -0.00000 0.00000 -0.00000 0.00000 2.10152 A60 2.08672 0.00000 -0.00000 0.00000 0.00000 2.08672 A61 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A62 2.10290 0.00000 0.00000 0.00000 0.00000 2.10290 A63 2.10470 -0.00000 -0.00000 0.00000 -0.00000 2.10470 A64 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A65 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A66 2.10649 0.00000 0.00000 0.00000 0.00000 2.10649 A67 2.12958 -0.00000 -0.00000 -0.00000 -0.00000 2.12957 A68 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 A69 2.08794 -0.00000 -0.00000 -0.00000 -0.00000 2.08793 A70 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A71 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A72 2.06809 -0.00000 -0.00000 -0.00000 -0.00000 2.06809 A73 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-0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.424384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963139 7.946469 6.664011 2 9 0 -2.012778 10.802650 2.890072 3 9 0 2.348970 9.531835 -0.058564 4 8 0 1.107072 8.410628 4.440550 5 7 0 1.134676 11.169464 5.058021 6 7 0 2.181919 10.899841 5.862990 7 7 0 2.704215 12.552596 4.414233 8 7 0 -0.482832 7.355930 6.490470 9 7 0 3.712420 4.226399 12.040536 10 6 0 3.095895 11.753398 5.441929 11 6 0 1.464769 12.150864 4.199216 12 6 0 -0.086653 10.392499 5.137518 13 6 0 -0.045100 9.172601 4.181971 14 6 0 -1.330107 8.307387 4.365560 15 6 0 -1.303062 7.078791 3.446438 16 6 0 -1.462960 7.860289 5.798198 17 6 0 -2.194795 7.255405 8.035221 18 6 0 -0.875939 7.013130 7.769418 19 6 0 2.938031 4.699550 11.321382 20 6 0 0.107560 6.424898 8.696865 21 6 0 -0.142925 6.372954 10.074329 22 6 0 0.779637 5.805065 10.938669 23 6 0 1.975820 5.286811 10.428245 24 6 0 2.242464 5.340913 9.055923 25 6 0 1.310292 5.907887 8.199591 26 6 0 0.060300 9.664761 2.743496 27 6 0 1.174480 9.354227 1.964872 28 6 0 1.264594 9.844095 0.671032 29 6 0 0.284931 10.642506 0.103248 30 6 0 -0.831515 10.958387 0.871060 31 6 0 -0.921439 10.467676 2.162818 32 1 0 4.075767 11.805682 5.894776 33 1 0 0.778515 12.534890 3.456749 34 1 0 0.975843 7.977027 5.303242 35 1 0 -2.195573 8.927437 4.118261 36 1 0 -2.751353 7.050634 8.937676 37 1 0 -1.057007 6.793765 10.479170 38 1 0 0.584500 5.767971 12.004332 39 1 0 3.171539 4.938096 8.668733 40 1 0 1.505971 5.947341 7.134325 41 1 0 1.965205 8.737781 2.372427 42 1 0 0.398067 11.004590 -0.911451 43 1 0 -1.631130 11.579071 0.484343 44 1 0 -0.934583 11.038105 4.903027 45 1 0 -0.171750 10.052250 6.171082 46 1 0 -0.414864 6.478789 3.655050 47 1 0 -2.190690 6.464230 3.610629 48 1 0 -1.282618 7.385442 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827377 0.000000 3 F 8.713489 5.416112 0.000000 4 O 4.661098 4.226017 4.800151 0.000000 5 N 5.455180 3.839404 5.507792 2.827226 0.000000 6 N 5.986289 5.142292 6.079814 3.061831 1.348105 7 N 7.641780 5.256939 5.408984 4.439309 2.188829 8 N 2.555538 5.213777 7.459458 2.800420 4.383068 9 N 9.343931 12.639460 13.281373 9.058443 10.178724 10 C 7.259345 5.789166 5.979019 4.016503 2.082005 11 C 6.584719 3.952831 5.076397 3.765044 1.345234 12 C 4.072765 2.988176 5.802781 2.416311 1.449703 13 C 4.022297 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440517 3.840071 15 C 3.723103 3.831496 5.624927 2.927592 5.027263 16 C 1.734242 4.173366 7.185161 2.958233 4.271558 17 C 1.717015 6.252090 9.557054 5.015827 5.938767 18 C 2.539577 6.281789 8.832962 4.119064 5.354377 19 C 8.188858 11.525855 12.377445 8.029343 9.183766 20 C 3.984579 7.574918 9.556910 4.801913 6.066882 21 C 4.696789 8.644773 10.902458 6.119973 7.057061 22 C 6.071795 9.876910 11.717114 7.008689 7.967738 23 C 6.755483 10.156645 11.319569 6.809217 8.009521 24 C 6.293526 9.271212 10.032400 5.658085 7.154189 25 C 4.977553 7.949370 9.077939 4.520552 6.130619 26 C 5.240624 2.369373 3.620390 2.355542 2.962337 27 C 6.417443 3.621123 2.346331 2.650265 3.586675 28 C 7.575652 4.072362 1.343759 4.035952 4.584665 29 C 7.801421 3.615453 2.349474 4.946653 5.054653 30 C 6.868314 2.344365 3.607595 4.794836 4.630454 31 C 5.548492 1.353561 4.062747 3.678909 3.619712 32 H 8.064208 6.863287 6.602611 4.738599 3.123292 33 H 6.733507 3.333631 4.882837 4.252688 2.134318 34 H 4.167518 4.768584 5.749076 0.974407 3.205778 35 H 2.834131 2.249063 6.201938 3.358337 4.123153 36 H 2.452943 7.155182 10.634942 6.079570 6.864234 37 H 4.417862 8.635917 11.407960 6.615317 7.303360 38 H 6.771309 10.731430 12.759056 8.029167 8.816465 39 H 7.120638 9.729494 9.896705 5.847908 7.484383 40 H 4.918399 7.346380 8.080650 3.671965 5.632003 41 H 6.582738 4.511761 2.586023 2.262864 3.716890 42 H 8.833879 4.506055 2.588908 5.989594 6.017006 43 H 7.290976 2.556563 4.508561 5.760934 5.360596 44 H 4.095645 2.295633 6.137423 3.359446 2.079210 45 H 3.531167 3.836340 6.740427 2.706484 2.047882 46 H 4.207331 4.672718 5.545341 2.581725 5.135351 47 H 3.480926 4.401447 6.594065 3.918222 5.940726 48 H 4.619033 3.528784 4.881748 3.306440 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478162 6.439982 0.000000 9 N 9.221678 11.335896 7.628718 0.000000 10 C 1.319548 1.359518 5.765801 10.028830 0.000000 11 C 2.201706 1.320549 5.659893 11.372572 2.088753 12 C 2.435184 3.602513 3.347864 10.005269 3.474669 13 C 3.281584 4.363147 2.970029 10.017032 4.256038 14 C 4.614915 5.856614 2.477576 10.049219 5.711660 15 C 5.708348 6.852550 3.164761 10.351315 6.721961 16 C 4.746389 6.426387 1.301641 8.885747 6.005529 17 C 6.095582 8.072923 2.308068 7.753233 7.412726 18 C 5.300140 7.400031 1.381214 6.860128 6.607784 19 C 8.295141 10.461057 6.488172 1.157900 9.184207 20 C 5.688491 7.914054 2.466488 5.385959 6.922259 21 C 6.605526 8.850472 3.731732 4.830875 7.803734 22 C 7.327050 9.581307 4.877037 3.508206 8.423887 23 C 7.238103 9.459944 5.082548 2.596101 8.242249 24 C 6.410941 8.588765 4.250774 3.508679 7.410079 25 C 5.580237 7.773295 2.869358 4.832234 6.705451 26 C 3.969626 4.256905 4.434581 11.373158 4.567142 27 C 4.312676 4.309179 5.217366 11.586836 4.640882 28 C 5.377035 4.839426 6.565845 12.915726 5.455325 29 C 6.069547 5.299620 7.224101 13.979018 6.134910 30 C 5.831258 5.253281 6.684089 13.810293 6.078605 31 C 4.848594 4.749856 5.348262 12.569626 5.342717 32 H 2.099577 2.151986 6.398123 9.764626 1.080719 33 H 3.230004 2.150677 6.133196 12.301229 3.149908 34 H 3.211040 4.971262 1.980658 8.182126 4.332994 35 H 5.108511 6.102238 3.321219 10.943793 6.143109 36 H 6.971890 8.971975 3.350852 7.706128 8.278076 37 H 6.975645 9.170299 4.068837 5.637080 8.198680 38 H 8.161123 10.398747 5.836394 3.487354 9.230253 39 H 6.662878 8.734974 4.893381 3.488284 7.540976 40 H 5.157563 7.243210 2.520716 5.648094 6.253188 41 H 4.111629 4.389524 4.986048 10.810997 4.449073 42 H 7.006150 6.006459 8.299225 14.989422 6.942941 43 H 6.628011 5.931864 7.431491 14.702412 6.852213 44 H 3.263928 3.971581 4.035153 10.905870 4.128779 45 H 2.520533 4.196359 2.732933 9.136619 3.755406 46 H 5.582471 6.869946 2.968771 9.613746 6.583303 47 H 6.623252 7.853284 3.464879 10.531758 7.699152 48 H 6.029786 6.830699 4.169730 11.309434 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339169 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826962 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956824 2.518864 1.506650 2.483361 17 C 7.216153 4.762595 4.810859 3.914174 4.677960 18 C 6.679938 4.355457 4.268886 3.669825 4.344525 19 C 10.412389 8.933004 8.937475 8.922833 9.255398 20 C 7.406589 5.333717 5.287481 4.936684 5.475803 21 C 8.395587 6.366476 6.524376 6.143409 6.765579 22 C 9.282177 7.446367 7.594305 7.342915 7.879946 23 C 9.283168 7.636337 7.628855 7.537186 7.918831 24 C 8.400468 6.804205 6.608343 6.600207 6.859832 25 C 7.416308 5.607093 5.351328 5.237279 5.549153 26 C 3.205052 2.506499 1.523988 2.531164 3.006680 27 C 3.591342 3.568493 2.536906 3.623829 3.675712 28 C 4.220111 4.698522 3.806954 4.769013 4.684297 29 C 4.521516 5.054151 4.348047 5.121370 5.137966 30 C 4.215630 4.367803 3.843125 4.414513 4.680405 31 C 3.560060 3.090527 2.553853 3.112224 3.643880 32 H 3.132314 4.460523 5.181541 6.618161 7.567673 33 H 1.081516 2.857155 3.536846 4.810823 5.839699 34 H 4.344979 2.644026 1.931055 2.511134 3.073753 35 H 4.878026 2.762759 2.165340 1.093001 2.159957 36 H 8.138860 5.719257 5.868840 4.950112 5.679088 37 H 8.631089 6.513504 6.807168 6.304114 7.042805 38 H 10.121069 8.306013 8.554370 8.274369 8.861078 39 H 8.655268 7.268824 6.957646 7.080553 7.202568 40 H 6.862963 5.126707 4.639453 4.612940 4.771934 41 H 3.903425 3.820201 2.739497 3.875165 3.819335 42 H 5.345157 6.099149 5.430978 6.173195 6.107121 43 H 4.869478 5.044343 4.688180 5.085113 5.397606 44 H 2.736873 1.091228 2.188882 2.811073 4.234807 45 H 3.312195 1.091452 2.178620 2.765185 4.188677 46 H 6.000132 4.197924 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715926 3.024376 2.501949 3.721251 1.401016 22 C 5.973076 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195763 4.264043 1.438200 2.789859 24 C 5.539873 4.939269 3.765082 2.455090 2.421107 25 C 4.155657 3.758784 2.487210 3.722257 1.400410 26 C 3.861041 6.236409 5.759130 10.320600 6.778020 27 C 4.886954 7.253013 6.586175 10.598132 7.418829 28 C 6.137008 8.538147 7.936203 11.945572 8.800207 29 C 6.574823 8.974279 8.560966 12.969355 9.574441 30 C 5.854367 8.178985 7.946972 12.751147 9.092723 31 C 4.506406 6.813607 6.585584 11.491131 7.752204 32 H 6.800952 8.037815 7.141585 9.013302 7.249222 33 H 5.688452 7.594468 7.199039 11.309665 8.077191 34 H 2.491258 4.247045 3.231132 7.128116 3.831409 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209845 6.601419 2.936480 37 H 4.818068 2.735062 2.724641 4.588615 2.160761 38 H 6.861923 5.068608 4.649495 2.673397 3.405637 39 H 6.185286 5.879523 4.636443 2.673570 3.405780 40 H 3.776130 4.027196 2.685655 4.597741 2.150615 41 H 4.925263 7.181244 6.338299 9.865977 6.985614 42 H 7.639989 10.041028 9.639104 13.994540 10.647897 43 H 6.488040 8.719378 8.630784 13.625214 9.850587 44 H 3.343505 5.070265 4.941665 9.816807 6.063080 45 H 2.571178 3.923017 3.505255 8.052809 4.428914 46 H 2.756833 4.791365 4.174461 8.554545 5.069096 47 H 2.695186 4.494773 4.396064 9.427278 5.581514 48 H 3.437663 5.711761 5.399375 10.229851 6.521316 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038557 9.087110 9.049366 7.956396 6.741332 27 C 8.739956 9.658234 9.424155 8.217681 7.125126 28 C 10.121854 11.044153 10.792492 9.567720 8.495588 29 C 10.855164 11.876528 11.753643 10.587219 9.434974 30 C 10.305363 11.424066 11.462447 10.392177 9.154357 31 C 8.942306 10.082121 10.176088 9.154719 7.887644 32 H 8.048637 8.503690 8.213270 7.426109 6.909705 33 H 9.089052 10.063284 10.127682 9.232942 8.166671 34 H 5.156351 6.042678 5.873914 4.757734 3.575196 35 H 6.798051 8.069638 8.394676 7.545849 6.169767 36 H 2.924915 4.245386 5.261086 5.279709 4.283410 37 H 1.084677 2.135867 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328020 9.131643 8.763875 7.502313 6.510994 42 H 11.934491 12.946273 12.797304 11.611527 10.479485 43 H 11.013003 12.183755 12.307876 11.286776 10.016952 44 H 7.009473 8.170204 8.489750 7.732927 6.498148 45 H 5.364083 6.455510 6.741284 6.028884 4.846343 46 H 6.425908 7.411602 7.280958 6.125812 4.894378 47 H 6.780935 7.934577 8.076261 7.110971 5.798703 48 H 7.825979 8.926866 8.916401 7.805810 6.523932 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535168 5.465460 6.248042 7.018918 7.073687 33 H 3.043387 3.535407 3.903444 3.882101 3.429773 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742734 4.022000 4.969548 5.021423 4.065676 36 H 7.287450 8.326986 9.605658 10.008380 9.166603 37 H 8.326563 9.166721 10.530618 11.147796 10.474288 38 H 10.060957 10.677081 12.063209 12.864161 12.365082 39 H 8.193265 8.272376 9.574366 10.688326 10.633534 40 H 5.931994 6.200000 7.550968 8.542338 8.354813 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989529 4.916485 4.968057 4.034072 45 H 3.457216 4.471216 5.688318 6.113556 5.417250 46 H 3.347706 3.694708 4.801066 5.517386 5.290652 47 H 4.007777 4.731275 5.657182 5.990693 5.435995 48 H 2.667941 3.178251 3.939113 4.281681 3.911751 31 32 33 34 35 31 C 0.000000 32 H 6.378859 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961658 4.921646 0.000000 35 H 2.796339 7.125308 4.721919 3.516439 0.000000 36 H 7.805349 8.858854 8.519249 5.287656 5.201735 37 H 9.092729 8.513598 9.254408 5.685316 6.805150 38 H 11.009563 9.271978 10.903670 7.066660 8.938745 39 H 9.468667 7.461649 9.518541 5.038125 8.088728 40 H 7.144343 6.516172 7.579549 2.784515 5.628414 41 H 3.371822 5.125762 4.123351 3.185477 4.516191 42 H 3.388289 7.777657 4.644107 6.937029 6.028228 43 H 2.134511 7.867199 3.944005 6.556891 4.533775 44 H 2.798984 5.164916 2.695699 3.630441 2.580866 45 H 4.098877 4.603507 3.799225 2.525207 3.094372 46 H 4.288893 7.318329 6.175747 2.625895 3.062902 47 H 4.442379 8.544994 6.759643 3.896206 2.514976 48 H 3.112243 7.776657 5.646722 3.726862 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304993 0.000000 38 H 4.709301 2.464329 0.000000 39 H 6.294108 4.960019 4.302056 0.000000 40 H 4.753329 4.298055 4.959663 2.479334 0.000000 41 H 8.258019 8.867483 10.173481 7.452269 5.538332 42 H 11.070588 12.230884 13.938235 11.673663 9.567535 43 H 9.655075 11.096186 13.091526 11.582418 9.261751 44 H 5.956422 7.008764 8.972762 8.261409 6.070492 45 H 4.828881 5.473667 7.276934 6.600789 4.537936 46 H 5.804509 6.861499 8.438868 6.353977 4.009663 47 H 5.388473 6.969267 8.867959 7.527748 5.133118 48 H 6.710674 8.105675 9.918610 8.071415 5.681074 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965336 4.505840 0.000000 45 H 4.552383 7.168955 6.066298 1.778141 0.000000 46 H 3.523195 6.480484 6.127444 4.755514 4.377117 47 H 4.896289 6.911276 6.020662 4.916139 4.848291 48 H 3.518217 5.184320 4.622888 4.442623 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359452 0.0722539 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994247432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000025 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2769 371. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000051 -0.000003069 -0.000001274 2 9 -0.000001069 -0.000001304 -0.000000192 3 9 0.000001055 0.000003011 0.000000970 4 8 0.000000465 0.000000828 0.000000354 5 7 -0.000002108 0.000000703 0.000000998 6 7 -0.000002173 0.000001510 0.000001227 7 7 -0.000002889 0.000002191 0.000001831 8 7 0.000000644 -0.000000943 -0.000000579 9 7 0.000001234 0.000001239 0.000000099 10 6 -0.000002643 0.000002310 0.000001673 11 6 -0.000002622 0.000001213 0.000001269 12 6 -0.000001349 -0.000000250 0.000000283 13 6 -0.000000078 -0.000000012 0.000000072 14 6 0.000000592 -0.000001085 -0.000000649 15 6 0.000001895 -0.000000871 -0.000000900 16 6 0.000000431 -0.000001566 -0.000000725 17 6 0.000000065 -0.000002686 -0.000001116 18 6 0.000000462 -0.000001532 -0.000000974 19 6 0.000001289 0.000000661 0.000000129 20 6 0.000000605 -0.000000988 -0.000000505 21 6 0.000000130 -0.000001497 -0.000000676 22 6 0.000000208 -0.000000903 -0.000000467 23 6 0.000000923 0.000000171 -0.000000190 24 6 0.000001394 0.000000759 -0.000000286 25 6 0.000001263 0.000000141 -0.000000354 26 6 -0.000000067 0.000000463 0.000000161 27 6 0.000000531 0.000001523 0.000000515 28 6 0.000000609 0.000001939 0.000000550 29 6 0.000000065 0.000001276 0.000000523 30 6 -0.000000401 0.000000128 0.000000181 31 6 -0.000000332 -0.000000307 -0.000000093 32 1 -0.000002886 0.000003001 0.000002099 33 1 -0.000002640 0.000000879 0.000001091 34 1 0.000000505 0.000000607 0.000000027 35 1 0.000000124 -0.000001793 -0.000000801 36 1 0.000000035 -0.000003420 -0.000001433 37 1 -0.000000306 -0.000002388 -0.000000912 38 1 0.000000003 -0.000001404 -0.000000556 39 1 0.000001903 0.000001588 0.000000140 40 1 0.000001553 0.000000591 -0.000000185 41 1 0.000000898 0.000002102 0.000000630 42 1 0.000000172 0.000001581 0.000000630 43 1 -0.000000803 -0.000000435 0.000000064 44 1 -0.000001913 -0.000000923 0.000000159 45 1 -0.000001545 -0.000000597 0.000000187 46 1 0.000002331 -0.000000185 -0.000000759 47 1 0.000002362 -0.000001648 -0.000001381 48 1 0.000002025 -0.000000611 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001287 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 0.000000043 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= 2.27D-12 DEPred=-4.42D-11 R=-5.14D-02 Trust test=-5.14D-02 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.80043754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 -0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 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2.64639 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.659012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963145 7.946463 6.664012 2 9 0 -2.012778 10.802655 2.890070 3 9 0 2.348964 9.531821 -0.058566 4 8 0 1.107067 8.410629 4.440552 5 7 0 1.134683 11.169461 5.058022 6 7 0 2.181917 10.899837 5.863000 7 7 0 2.704238 12.552573 4.414230 8 7 0 -0.482835 7.355938 6.490473 9 7 0 3.712429 4.226411 12.040533 10 6 0 3.095905 11.753382 5.441937 11 6 0 1.464789 12.150850 4.199209 12 6 0 -0.086652 10.392505 5.137516 13 6 0 -0.045104 9.172604 4.181972 14 6 0 -1.330113 8.307394 4.365564 15 6 0 -1.303074 7.078799 3.446440 16 6 0 -1.462963 7.860295 5.798201 17 6 0 -2.194799 7.255399 8.035221 18 6 0 -0.875941 7.013131 7.769419 19 6 0 2.938038 4.699560 11.321380 20 6 0 0.107560 6.424901 8.696865 21 6 0 -0.142940 6.372922 10.074325 22 6 0 0.779623 5.805034 10.938664 23 6 0 1.975824 5.286819 10.428244 24 6 0 2.242484 5.340956 9.055926 25 6 0 1.310310 5.907928 8.199594 26 6 0 0.060297 9.664761 2.743496 27 6 0 1.174475 9.354222 1.964872 28 6 0 1.264590 9.844086 0.671030 29 6 0 0.284929 10.642498 0.103245 30 6 0 -0.831516 10.958385 0.871057 31 6 0 -0.921440 10.467677 2.162816 32 1 0 4.075774 11.805661 5.894790 33 1 0 0.778543 12.534875 3.456735 34 1 0 0.975838 7.977030 5.303245 35 1 0 -2.195577 8.927448 4.118267 36 1 0 -2.751358 7.050623 8.937675 37 1 0 -1.057038 6.793702 10.479165 38 1 0 0.584473 5.767913 12.004324 39 1 0 3.171573 4.938170 8.668738 40 1 0 1.506001 5.947409 7.134332 41 1 0 1.965199 8.737775 2.372427 42 1 0 0.398065 11.004580 -0.911455 43 1 0 -1.631130 11.579070 0.484340 44 1 0 -0.934578 11.038114 4.903024 45 1 0 -0.171754 10.052257 6.171081 46 1 0 -0.414876 6.478796 3.655047 47 1 0 -2.190702 6.464239 3.610636 48 1 0 -1.282637 7.385450 2.398270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827387 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661100 4.226017 4.800150 0.000000 5 N 5.455191 3.839411 5.507796 2.827222 0.000000 6 N 5.986293 5.142298 6.079829 3.061833 1.348105 7 N 7.641792 5.256950 5.408980 4.439296 2.188829 8 N 2.555538 5.213778 7.459454 2.800417 4.383062 9 N 9.343931 12.639460 13.281364 9.058438 10.178712 10 C 7.259351 5.789175 5.979029 4.016497 2.082005 11 C 6.584734 3.952841 5.076389 3.765032 1.345234 12 C 4.072778 2.988177 5.802782 2.416311 1.449702 13 C 4.022302 2.863184 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440518 3.840070 15 C 3.723096 3.831492 5.624924 2.927595 5.027263 16 C 1.734243 4.173369 7.185159 2.958232 4.271558 17 C 1.717014 6.252098 9.557053 5.015827 5.938774 18 C 2.539577 6.281794 8.832959 4.119063 5.354377 19 C 8.188859 11.525855 12.377436 8.029339 9.183755 20 C 3.984579 7.574921 9.556905 4.801910 6.066878 21 C 4.696788 8.644787 10.902464 6.119981 7.057082 22 C 6.071794 9.876922 11.717118 7.008695 7.967753 23 C 6.755484 10.156646 11.319561 6.809213 8.009511 24 C 6.293527 9.271202 10.032380 5.658068 7.154154 25 C 4.977555 7.949360 9.077919 4.520533 6.130583 26 C 5.240629 2.369373 3.620390 2.355542 2.962340 27 C 6.417445 3.621123 2.346331 2.650265 3.586677 28 C 7.575655 4.072363 1.343758 4.035952 4.584670 29 C 7.801426 3.615453 2.349474 4.946653 5.054660 30 C 6.868321 2.344364 3.607595 4.794837 4.630461 31 C 5.548499 1.353561 4.062746 3.678909 3.619718 32 H 8.064211 6.863296 6.602626 4.738594 3.123292 33 H 6.733527 3.333642 4.882816 4.252674 2.134318 34 H 4.167518 4.768584 5.749076 0.974407 3.205772 35 H 2.834132 2.249064 6.201940 3.358338 4.123153 36 H 2.452942 7.155192 10.634941 6.079570 6.864243 37 H 4.417861 8.635943 11.407976 6.615334 7.303403 38 H 6.771308 10.731448 12.759066 8.029178 8.816494 39 H 7.120640 9.729476 9.896674 5.847882 7.484329 40 H 4.918403 7.346359 8.080618 3.671928 5.631941 41 H 6.582738 4.511761 2.586023 2.262864 3.716890 42 H 8.833884 4.506055 2.588908 5.989594 6.017013 43 H 7.290984 2.556563 4.508561 5.760934 5.360604 44 H 4.095665 2.295635 6.137421 3.359446 2.079210 45 H 3.531177 3.836339 6.740429 2.706485 2.047882 46 H 4.207326 4.672713 5.545331 2.581726 5.135349 47 H 3.480914 4.401446 6.594063 3.918223 5.940725 48 H 4.619026 3.528777 4.881749 3.306447 5.218855 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478152 6.439971 0.000000 9 N 9.221659 11.335868 7.628719 0.000000 10 C 1.319548 1.359518 5.765788 10.028802 0.000000 11 C 2.201706 1.320549 5.659886 11.372554 2.088753 12 C 2.435183 3.602513 3.347863 10.005267 3.474669 13 C 3.281587 4.363142 2.970027 10.017029 4.256038 14 C 4.614914 5.856612 2.477577 10.049219 5.711658 15 C 5.708350 6.852545 3.164765 10.351320 6.721960 16 C 4.746385 6.426384 1.301641 8.885748 6.005525 17 C 6.095582 8.072929 2.308068 7.753234 7.412726 18 C 5.300133 7.400026 1.381214 6.860129 6.607776 19 C 8.295123 10.461032 6.488172 1.157901 9.184181 20 C 5.688480 7.914042 2.466488 5.385959 6.922245 21 C 6.605542 8.850491 3.731735 4.830875 7.803748 22 C 7.327060 9.581318 4.877039 3.508207 8.423895 23 C 7.238086 9.459922 5.082548 2.596101 8.242225 24 C 6.410897 8.588711 4.250772 3.508679 7.410023 25 C 5.580191 7.773244 2.869355 4.832234 6.705398 26 C 3.969634 4.256904 4.434579 11.373154 4.567148 27 C 4.312688 4.309174 5.217363 11.586829 4.640889 28 C 5.377050 4.839425 6.565842 12.915719 5.455335 29 C 6.069561 5.299626 7.224099 13.979012 6.134923 30 C 5.831270 5.253291 6.684088 13.810290 6.078618 31 C 4.848604 4.749863 5.348262 12.569624 5.342727 32 H 2.099577 2.151986 6.398108 9.764590 1.080719 33 H 3.230004 2.150677 6.133191 12.301214 3.149908 34 H 3.211036 4.971247 1.980654 8.182122 4.332984 35 H 5.108510 6.102239 3.321218 10.943792 6.143109 36 H 6.971892 8.971986 3.350852 7.706130 8.278079 37 H 6.975683 9.170345 4.068843 5.637080 8.198720 38 H 8.161148 10.398776 5.836397 3.487355 9.230279 39 H 6.662812 8.734894 4.893377 3.488284 7.540895 40 H 5.157489 7.243129 2.520710 5.648094 6.253104 41 H 4.111640 4.389513 4.986044 10.810989 4.449076 42 H 7.006164 6.006466 8.299223 14.989415 6.942955 43 H 6.628022 5.931877 7.431491 14.702409 6.852227 44 H 3.263927 3.971585 4.035156 10.905871 4.128780 45 H 2.520531 4.196360 2.732932 9.136620 3.755405 46 H 5.582473 6.869935 2.968777 9.613754 6.583298 47 H 6.623252 7.853280 3.464880 10.531761 7.699149 48 H 6.029793 6.830697 4.169733 11.309440 6.893066 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339165 1.550145 0.000000 14 C 4.755135 2.547507 1.559982 0.000000 15 C 5.826957 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956827 2.518865 1.506650 2.483361 17 C 7.216163 4.762605 4.810862 3.914174 4.677956 18 C 6.679938 4.355463 4.268886 3.669825 4.344525 19 C 10.412372 8.933003 8.937472 8.922833 9.255403 20 C 7.406583 5.333719 5.287480 4.936684 5.475805 21 C 8.395608 6.366498 6.524387 6.143412 6.765577 22 C 9.282192 7.446384 7.594313 7.342918 7.879945 23 C 9.283154 7.636336 7.628852 7.537186 7.918835 24 C 8.400426 6.804186 6.608329 6.600204 6.859840 25 C 7.416267 5.607072 5.351313 5.237276 5.549161 26 C 3.205049 2.506500 1.523989 2.531164 3.006678 27 C 3.591334 3.568493 2.536906 3.623828 3.675710 28 C 4.220106 4.698523 3.806954 4.769013 4.684294 29 C 4.521517 5.054152 4.348048 5.121370 5.137962 30 C 4.215636 4.367804 3.843125 4.414513 4.680401 31 C 3.560065 3.090529 2.553854 3.112224 3.643876 32 H 3.132314 4.460523 5.181541 6.618159 7.567672 33 H 1.081516 2.857156 3.536839 4.810821 5.839692 34 H 4.344967 2.644025 1.931055 2.511134 3.073758 35 H 4.878028 2.762758 2.165340 1.093001 2.159957 36 H 8.138874 5.719269 5.868844 4.950112 5.679082 37 H 8.631135 6.513543 6.807189 6.304121 7.042800 38 H 10.121100 8.306041 8.554384 8.274374 8.861075 39 H 8.655204 7.268791 6.957623 7.080548 7.202580 40 H 6.862895 5.126665 4.639423 4.612933 4.771949 41 H 3.903412 3.820202 2.739497 3.875165 3.819334 42 H 5.345159 6.099150 5.430978 6.173195 6.107117 43 H 4.869487 5.044344 4.688181 5.085113 5.397601 44 H 2.736877 1.091227 2.188883 2.811075 4.234809 45 H 3.312196 1.091452 2.178620 2.765182 4.188676 46 H 6.000121 4.197924 2.769655 2.164778 1.091979 47 H 6.785763 4.710591 3.502179 2.169735 1.092029 48 H 5.787985 4.239838 2.811939 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715928 3.024373 2.501949 3.721251 1.401016 22 C 5.973077 4.402355 3.774190 2.455055 2.421067 23 C 6.315484 5.195764 4.264044 1.438200 2.789859 24 C 5.539871 4.939272 3.765082 2.455090 2.421108 25 C 4.155655 3.758787 2.487211 3.722257 1.400410 26 C 3.861042 6.236412 5.759131 10.320597 6.778019 27 C 4.886953 7.253013 6.586173 10.598126 7.418825 28 C 6.137007 8.538148 7.936202 11.945565 8.800204 29 C 6.574823 8.974281 8.560966 12.969350 9.574439 30 C 5.854369 8.178990 7.946974 12.751144 9.092723 31 C 4.506408 6.813612 6.585587 11.491129 7.752205 32 H 6.800946 8.037812 7.141573 9.013268 7.249202 33 H 5.688455 7.594483 7.199043 11.309652 8.077188 34 H 2.491257 4.247044 3.231130 7.128112 3.831406 35 H 2.120782 4.258905 4.328620 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601421 2.936482 37 H 4.818072 2.735055 2.724641 4.588614 2.160762 38 H 6.861926 5.068605 4.649495 2.673398 3.405637 39 H 6.185283 5.879527 4.636444 2.673571 3.405780 40 H 3.776126 4.027202 2.685656 4.597741 2.150616 41 H 4.925261 7.181243 6.338295 9.865969 6.985608 42 H 7.639989 10.041031 9.639104 13.994534 10.647895 43 H 6.488042 8.719384 8.630787 13.625212 9.850588 44 H 3.343512 5.070281 4.941675 9.816808 6.063087 45 H 2.571179 3.923027 3.505260 8.052810 4.428918 46 H 2.756835 4.791363 4.174464 8.554552 5.069100 47 H 2.695184 4.494763 4.396061 9.427281 5.581512 48 H 3.437663 5.711757 5.399376 10.229857 6.521319 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417182 2.791903 2.407398 1.386978 0.000000 26 C 8.038568 9.087118 9.049363 7.956381 6.741316 27 C 8.739964 9.658240 9.424150 8.217664 7.125108 28 C 10.121862 11.044159 10.792486 9.567703 8.495570 29 C 10.855173 11.876535 11.753639 10.587202 9.434958 30 C 10.305375 11.424076 11.462444 10.392163 9.154343 31 C 8.942318 10.082131 10.176086 9.154706 7.887630 32 H 8.048648 8.503694 8.213239 7.426045 6.909644 33 H 9.089076 10.063301 10.127672 9.232905 8.166635 34 H 5.156359 6.042683 5.873910 4.757719 3.575178 35 H 6.798055 8.069641 8.394675 7.545845 6.169763 36 H 2.924909 4.245383 5.261088 5.279715 4.283416 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392192 2.145393 1.083807 41 H 8.328025 9.131646 8.763868 7.502294 6.510974 42 H 11.934500 12.946280 12.797299 11.611511 10.479469 43 H 11.013015 12.183765 12.307874 11.286764 10.016939 44 H 7.009499 8.170225 8.489753 7.732912 6.498131 45 H 5.364108 6.455530 6.741286 6.028867 4.846323 46 H 6.425908 7.411603 7.280965 6.125825 4.894391 47 H 6.780925 7.934568 8.076263 7.110983 5.798715 48 H 7.825979 8.926867 8.916406 7.805819 6.523941 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403663 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535175 5.465469 6.248056 7.018935 7.073702 33 H 3.043377 3.535389 3.903427 3.882092 3.429773 34 H 3.199839 3.616746 5.002669 5.884052 5.639086 35 H 2.742735 4.022002 4.969550 5.021425 4.065678 36 H 7.287453 8.326987 9.605659 10.008384 9.166608 37 H 8.326584 9.166739 10.530637 11.147816 10.474310 38 H 10.060971 10.677094 12.063221 12.864175 12.365098 39 H 8.193242 8.272349 9.574338 10.688300 10.633510 40 H 5.931966 6.199969 7.550937 8.542310 8.354788 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989528 4.916484 4.968056 4.034071 45 H 3.457216 4.471217 5.688320 6.113556 5.417250 46 H 3.347700 3.694700 4.801056 5.517376 5.290643 47 H 4.007776 4.731274 5.657180 5.990692 5.435994 48 H 2.667941 3.178253 3.939113 4.281677 3.911745 31 32 33 34 35 31 C 0.000000 32 H 6.378870 0.000000 33 H 2.972790 4.165045 0.000000 34 H 4.434555 4.961647 4.921633 0.000000 35 H 2.796341 7.125307 4.721923 3.516439 0.000000 36 H 7.805355 8.858852 8.519268 5.287655 5.201735 37 H 9.092752 8.513636 9.254456 5.685331 6.805157 38 H 11.009580 9.272001 10.903703 7.066670 8.938749 39 H 9.468645 7.461556 9.518482 5.038102 8.088722 40 H 7.144317 6.516082 7.579487 2.784478 5.628407 41 H 3.371822 5.125768 4.123330 3.185476 4.516192 42 H 3.388288 7.777676 4.644098 6.937029 6.028230 43 H 2.134511 7.867215 3.944011 6.556891 4.533777 44 H 2.798984 5.164916 2.695706 3.630441 2.580867 45 H 4.098877 4.603505 3.799228 2.525208 3.094366 46 H 4.288885 7.318326 6.175733 2.625900 3.062902 47 H 4.442378 8.544991 6.759640 3.896208 2.514977 48 H 3.112238 7.776663 5.646715 3.726869 2.483869 36 37 38 39 40 36 H 0.000000 37 H 2.304977 0.000000 38 H 4.709294 2.464328 0.000000 39 H 6.294116 4.960019 4.302057 0.000000 40 H 4.753339 4.298056 4.959663 2.479333 0.000000 41 H 8.258018 8.867498 10.173491 7.452239 5.538298 42 H 11.070591 12.230905 13.938249 11.673636 9.567507 43 H 9.655083 11.096209 13.091543 11.582396 9.261728 44 H 5.956441 7.008808 8.972793 8.261381 6.070457 45 H 4.828892 5.473710 7.276965 6.600759 4.537896 46 H 5.804506 6.861495 8.438868 6.353995 4.009684 47 H 5.388462 6.969248 8.867946 7.527767 5.133143 48 H 6.710668 8.105672 9.918609 8.071427 5.681087 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483769 5.965335 4.505839 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523188 6.480473 6.127435 4.755515 4.377118 47 H 4.896288 6.911275 6.020660 4.916142 4.848289 48 H 3.518222 5.184316 4.622880 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995457531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000016 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000237 -0.000003010 -0.000001425 2 9 -0.000000826 -0.000001402 -0.000000296 3 9 0.000001215 0.000002990 0.000000833 4 8 0.000000482 0.000000775 0.000000229 5 7 -0.000001933 0.000001136 0.000000837 6 7 -0.000001965 0.000001265 0.000001254 7 7 -0.000003217 0.000002386 0.000001963 8 7 0.000000581 -0.000000975 -0.000000387 9 7 0.000001225 0.000001234 0.000000129 10 6 -0.000002708 0.000002155 0.000001695 11 6 -0.000002566 0.000001073 0.000001135 12 6 -0.000001596 -0.000000631 0.000000260 13 6 -0.000000235 0.000000364 -0.000000046 14 6 0.000000711 -0.000001167 -0.000000589 15 6 0.000001994 -0.000000805 -0.000000842 16 6 0.000000141 -0.000001528 -0.000000897 17 6 0.000000176 -0.000002745 -0.000001237 18 6 0.000000520 -0.000001621 -0.000000682 19 6 0.000001191 0.000000742 -0.000000012 20 6 0.000000637 -0.000000974 -0.000000502 21 6 0.000000226 -0.000001478 -0.000000900 22 6 0.000000626 -0.000001048 -0.000000585 23 6 0.000000763 0.000000256 -0.000000243 24 6 0.000001327 0.000000680 0.000000057 25 6 0.000001116 0.000000131 -0.000000184 26 6 -0.000000025 0.000000391 0.000000157 27 6 0.000000671 0.000001532 0.000000336 28 6 0.000000345 0.000001908 0.000000996 29 6 0.000000239 0.000001249 0.000000325 30 6 -0.000000373 0.000000132 0.000000168 31 6 -0.000000701 -0.000000200 0.000000326 32 1 -0.000002864 0.000003032 0.000002095 33 1 -0.000002574 0.000000842 0.000001160 34 1 0.000000498 0.000000547 0.000000117 35 1 0.000000102 -0.000001732 -0.000000838 36 1 0.000000064 -0.000003420 -0.000001411 37 1 -0.000000328 -0.000002299 -0.000000902 38 1 0.000000041 -0.000001348 -0.000000583 39 1 0.000001818 0.000001563 0.000000149 40 1 0.000001519 0.000000558 -0.000000258 41 1 0.000000872 0.000002135 0.000000592 42 1 0.000000148 0.000001592 0.000000629 43 1 -0.000000821 -0.000000425 0.000000047 44 1 -0.000001922 -0.000000867 0.000000070 45 1 -0.000001480 -0.000000536 0.000000252 46 1 0.000002308 -0.000000187 -0.000000773 47 1 0.000002314 -0.000001664 -0.000001378 48 1 0.000002029 -0.000000609 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003420 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000079 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.73D-12 DEPred=-9.66D-12 R=-2.82D-01 Trust test=-2.82D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.21937803D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71781 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.115766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963132 7.946471 6.664006 2 9 0 -2.012777 10.802644 2.890080 3 9 0 2.348974 9.531856 -0.058565 4 8 0 1.107080 8.410626 4.440547 5 7 0 1.134670 11.169467 5.058019 6 7 0 2.181923 10.899843 5.862974 7 7 0 2.704187 12.552625 4.414235 8 7 0 -0.482829 7.355920 6.490467 9 7 0 3.712407 4.226387 12.040545 10 6 0 3.095886 11.753416 5.441915 11 6 0 1.464744 12.150881 4.199223 12 6 0 -0.086653 10.392492 5.137519 13 6 0 -0.045095 9.172598 4.181970 14 6 0 -1.330098 8.307377 4.365555 15 6 0 -1.303042 7.078780 3.446435 16 6 0 -1.462954 7.860281 5.798193 17 6 0 -2.194791 7.255409 8.035218 18 6 0 -0.875936 7.013127 7.769416 19 6 0 2.938020 4.699539 11.321388 20 6 0 0.107559 6.424894 8.696866 21 6 0 -0.142906 6.372998 10.074334 22 6 0 0.779653 5.805106 10.938677 23 6 0 1.975812 5.286802 10.428249 24 6 0 2.242436 5.340856 9.055921 25 6 0 1.310268 5.907834 8.199587 26 6 0 0.060304 9.664762 2.743497 27 6 0 1.174485 9.354235 1.964871 28 6 0 1.264596 9.844108 0.671033 29 6 0 0.284931 10.642518 0.103253 30 6 0 -0.831516 10.958393 0.871067 31 6 0 -0.921437 10.467676 2.162823 32 1 0 4.075762 11.805705 5.894753 33 1 0 0.778479 12.534910 3.456768 34 1 0 0.975851 7.977022 5.303238 35 1 0 -2.195566 8.927423 4.118250 36 1 0 -2.751348 7.050641 8.937675 37 1 0 -1.056969 6.793850 10.479177 38 1 0 0.584532 5.768050 12.004344 39 1 0 3.171494 4.938002 8.668729 40 1 0 1.505931 5.947252 7.134317 41 1 0 1.965213 8.737791 2.372423 42 1 0 0.398065 11.004607 -0.911445 43 1 0 -1.631133 11.579076 0.484353 44 1 0 -0.934588 11.038092 4.903032 45 1 0 -0.171744 10.052241 6.171084 46 1 0 -0.414847 6.478778 3.655058 47 1 0 -2.190672 6.464220 3.610618 48 1 0 -1.282587 7.385429 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827361 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226015 4.800153 0.000000 5 N 5.455169 3.839393 5.507789 2.827232 0.000000 6 N 5.986288 5.142280 6.079796 3.061828 1.348105 7 N 7.641769 5.256922 5.408989 4.439324 2.188828 8 N 2.555538 5.213773 7.459465 2.800425 4.383075 9 N 9.343930 12.639458 13.281393 9.058452 10.178740 10 C 7.259341 5.789151 5.979004 4.016508 2.082005 11 C 6.584702 3.952815 5.076407 3.765059 1.345234 12 C 4.072752 2.988170 5.802780 2.416311 1.449703 13 C 4.022292 2.863180 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882836 2.440516 3.840071 15 C 3.723109 3.831503 5.624929 2.927586 5.027262 16 C 1.734242 4.173359 7.185163 2.958235 4.271559 17 C 1.717015 6.252076 9.557057 5.015828 5.938760 18 C 2.539577 6.281780 8.832968 4.119068 5.354378 19 C 8.188857 11.525851 12.377463 8.029351 9.183781 20 C 3.984578 7.574912 9.556920 4.801918 6.066888 21 C 4.696790 8.644750 10.902454 6.119963 7.057034 22 C 6.071795 9.876891 11.717114 7.008682 7.967719 23 C 6.755482 10.156641 11.319585 6.809225 8.009534 24 C 6.293523 9.271222 10.032432 5.658109 7.154234 25 C 4.977550 7.949381 9.077969 4.520579 6.130666 26 C 5.240618 2.369372 3.620390 2.355542 2.962332 27 C 6.417440 3.621123 2.346331 2.650267 3.586672 28 C 7.575647 4.072362 1.343759 4.035953 4.584659 29 C 7.801414 3.615454 2.349474 4.946655 5.054645 30 C 6.868304 2.344365 3.607594 4.794837 4.630443 31 C 5.548481 1.353561 4.062747 3.678909 3.619703 32 H 8.064209 6.863272 6.602589 4.738603 3.123291 33 H 6.733484 3.333615 4.882863 4.252708 2.134318 34 H 4.167519 4.768582 5.749079 0.974407 3.205786 35 H 2.834130 2.249060 6.201933 3.358337 4.123154 36 H 2.452945 7.155168 10.634945 6.079571 6.864225 37 H 4.417865 8.635878 11.407941 6.615294 7.303304 38 H 6.771312 10.731401 12.759047 8.029152 8.816427 39 H 7.120635 9.729516 9.896752 5.847944 7.484453 40 H 4.918393 7.346406 8.080697 3.672014 5.632084 41 H 6.582739 4.511761 2.586023 2.262867 3.716891 42 H 8.833872 4.506055 2.588908 5.989596 6.016998 43 H 7.290963 2.556564 4.508560 5.760934 5.360584 44 H 4.095624 2.295627 6.137423 3.359446 2.079209 45 H 3.531159 3.836338 6.740426 2.706483 2.047883 46 H 4.207333 4.672729 5.545357 2.581723 5.135355 47 H 3.480939 4.401449 6.594064 3.918220 5.940726 48 H 4.619041 3.528798 4.881741 3.306426 5.218847 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478173 6.439996 0.000000 9 N 9.221702 11.335931 7.628719 0.000000 10 C 1.319547 1.359518 5.765815 10.028867 0.000000 11 C 2.201706 1.320549 5.659902 11.372596 2.088753 12 C 2.435185 3.602513 3.347863 10.005272 3.474669 13 C 3.281579 4.363151 2.970031 10.017037 4.256037 14 C 4.614914 5.856617 2.477576 10.049219 5.711661 15 C 5.708342 6.852554 3.164756 10.351309 6.721959 16 C 4.746394 6.426390 1.301641 8.885747 6.005535 17 C 6.095586 8.072918 2.308068 7.753232 7.412729 18 C 5.300150 7.400037 1.381214 6.860128 6.607796 19 C 8.295164 10.461090 6.488172 1.157900 9.184242 20 C 5.688506 7.914069 2.466488 5.385959 6.922279 21 C 6.605506 8.850449 3.731728 4.830876 7.803715 22 C 7.327037 9.581293 4.877034 3.508206 8.423878 23 C 7.238125 9.459972 5.082548 2.596101 8.242280 24 C 6.410999 8.588834 4.250777 3.508680 7.410151 25 C 5.580296 7.773361 2.869363 4.832234 6.705521 26 C 3.969613 4.256904 4.434583 11.373165 4.567132 27 C 4.312660 4.309184 5.217371 11.586849 4.640871 28 C 5.377017 4.839426 6.565849 12.915741 5.455309 29 C 6.069529 5.299611 7.224104 13.979030 6.134890 30 C 5.831241 5.253267 6.684089 13.810299 6.078586 31 C 4.848580 4.749844 5.348262 12.569630 5.342702 32 H 2.099577 2.151985 6.398141 9.764673 1.080719 33 H 3.230004 2.150677 6.133202 12.301249 3.149908 34 H 3.211043 4.971279 1.980663 8.182133 4.333005 35 H 5.108514 6.102236 3.321220 10.943794 6.143110 36 H 6.971894 8.971967 3.350852 7.706123 8.278078 37 H 6.975595 9.170240 4.068829 5.637081 8.198628 38 H 8.161090 10.398709 5.836389 3.487353 9.230221 39 H 6.662963 8.735077 4.893386 3.488284 7.541082 40 H 5.157658 7.243315 2.520725 5.648095 6.253297 41 H 4.111615 4.389537 4.986056 10.811014 4.449067 42 H 7.006131 6.006449 8.299227 14.989435 6.942920 43 H 6.627994 5.931844 7.431490 14.702415 6.852192 44 H 3.263930 3.971577 4.035149 10.905869 4.128778 45 H 2.520538 4.196358 2.732934 9.136618 3.755408 46 H 5.582466 6.869959 2.968761 9.613734 6.583306 47 H 6.623251 7.853287 3.464879 10.531757 7.699152 48 H 6.029771 6.830697 4.169724 11.309424 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550143 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826966 3.914084 2.550983 1.534589 0.000000 16 C 5.434829 2.956820 2.518864 1.506650 2.483360 17 C 7.216142 4.762583 4.810856 3.914174 4.677964 18 C 6.679938 4.355451 4.268885 3.669824 4.344524 19 C 10.412410 8.933006 8.937479 8.922833 9.255392 20 C 7.406597 5.333714 5.287482 4.936684 5.475800 21 C 8.395559 6.366446 6.524361 6.143403 6.765581 22 C 9.282158 7.446343 7.594294 7.342911 7.879946 23 C 9.283186 7.636337 7.628858 7.537186 7.918825 24 C 8.400521 6.804230 6.608362 6.600211 6.859820 25 C 7.416362 5.607121 5.351350 5.237284 5.549140 26 C 3.205055 2.506498 1.523988 2.531163 3.006683 27 C 3.591351 3.568493 2.536906 3.623828 3.675713 28 C 4.220116 4.698521 3.806953 4.769012 4.684300 29 C 4.521514 5.054149 4.348047 5.121370 5.137972 30 C 4.215620 4.367800 3.843124 4.414512 4.680412 31 C 3.560051 3.090524 2.553852 3.112223 3.643885 32 H 3.132314 4.460524 5.181539 6.618162 7.567669 33 H 1.081516 2.857155 3.536854 4.810824 5.839708 34 H 4.344993 2.644026 1.931056 2.511133 3.073745 35 H 4.878023 2.762762 2.165340 1.093001 2.159957 36 H 8.138846 5.719244 5.868836 4.950113 5.679093 37 H 8.631028 6.513451 6.807140 6.304104 7.042811 38 H 10.121029 8.305976 8.554351 8.274363 8.861081 39 H 8.655352 7.268867 6.957676 7.080560 7.202552 40 H 6.863052 5.126761 4.639492 4.612948 4.771914 41 H 3.903441 3.820202 2.739499 3.875166 3.819334 42 H 5.345154 6.099148 5.430978 6.173194 6.107127 43 H 4.869463 5.044339 4.688179 5.085112 5.397614 44 H 2.736867 1.091228 2.188880 2.811070 4.234806 45 H 3.312192 1.091452 2.178621 2.765189 4.188677 46 H 6.000145 4.197924 2.769660 2.164779 1.091978 47 H 6.785767 4.710589 3.502179 2.169734 1.092029 48 H 5.787988 4.239835 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228059 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195761 4.264043 1.438201 2.789858 24 C 5.539875 4.939264 3.765081 2.455090 2.421107 25 C 4.155660 3.758779 2.487209 3.722257 1.400409 26 C 3.861041 6.236406 5.759130 10.320607 6.778022 27 C 4.886956 7.253013 6.586179 10.598145 7.418836 28 C 6.137008 8.538147 7.936206 11.945585 8.800213 29 C 6.574822 8.974275 8.560966 12.969366 9.574445 30 C 5.854364 8.178977 7.946968 12.751152 9.092722 31 C 4.506403 6.813598 6.585580 11.491134 7.752203 32 H 6.800961 8.037824 7.141602 9.013347 7.249248 33 H 5.688449 7.594451 7.199035 11.309683 8.077194 34 H 2.491261 4.247048 3.231136 7.128123 3.831415 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209843 6.601415 2.936477 37 H 4.818061 2.735070 2.724640 4.588616 2.160761 38 H 6.861920 5.068613 4.649495 2.673397 3.405637 39 H 6.185289 5.879517 4.636443 2.673570 3.405780 40 H 3.776134 4.027188 2.685653 4.597742 2.150615 41 H 4.925267 7.181249 6.338306 9.865993 6.985624 42 H 7.639988 10.041024 9.639104 13.994551 10.647901 43 H 6.488036 8.719368 8.630779 13.625216 9.850584 44 H 3.343496 5.070246 4.941653 9.816805 6.063072 45 H 2.571179 3.923007 3.505248 8.052807 4.428909 46 H 2.756829 4.791363 4.174455 8.554533 5.069087 47 H 2.695189 4.494784 4.396069 9.427278 5.581517 48 H 3.437663 5.711765 5.399373 10.229842 6.521312 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038544 9.087100 9.049371 7.956417 6.741353 27 C 8.739948 9.658229 9.424166 8.217708 7.125153 28 C 10.121845 11.044148 10.792503 9.567748 8.495615 29 C 10.855151 11.876519 11.753651 10.587243 9.434998 30 C 10.305346 11.424053 11.462450 10.392196 9.154376 31 C 8.942288 10.082107 10.176089 9.154736 7.887661 32 H 8.048625 8.503687 8.213310 7.426192 6.909783 33 H 9.089021 10.063261 10.127696 9.232990 8.166718 34 H 5.156343 6.042672 5.873920 4.757755 3.575222 35 H 6.798047 8.069635 8.394677 7.545854 6.169773 36 H 2.924921 4.245390 5.261082 5.279700 4.283399 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156695 3.409448 3.875875 39 H 3.875589 3.409609 2.155743 1.084139 2.150542 40 H 3.397591 3.875672 3.392192 2.145395 1.083807 41 H 8.328016 9.131642 8.763890 7.502344 6.511025 42 H 11.934479 12.946266 12.797313 11.611553 10.479509 43 H 11.012983 12.183739 12.307877 11.286793 10.016969 44 H 7.009439 8.170176 8.489746 7.732947 6.498169 45 H 5.364049 6.455483 6.741281 6.028906 4.846370 46 H 6.425905 7.411597 7.280946 6.125794 4.894359 47 H 6.780951 7.934589 8.076261 7.110958 5.798688 48 H 7.825978 8.926863 8.916392 7.805796 6.523919 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465445 6.248021 7.018895 7.073665 33 H 3.043399 3.535430 3.903465 3.882113 3.429772 34 H 3.199839 3.616748 5.002670 5.884054 5.639086 35 H 2.742730 4.021996 4.969542 5.021416 4.065670 36 H 7.287446 8.326986 9.605657 10.008376 9.166594 37 H 8.326535 9.166698 10.530595 11.147768 10.474255 38 H 10.060938 10.677068 12.063195 12.864143 12.365060 39 H 8.193299 8.272416 9.574407 10.688364 10.633566 40 H 5.932034 6.200045 7.551011 8.542378 8.354848 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745803 3.989530 4.916485 4.968056 4.034069 45 H 3.457216 4.471216 5.688317 6.113555 5.417249 46 H 3.347717 3.694721 4.801081 5.517403 5.290668 47 H 4.007776 4.731274 5.657180 5.990693 5.435995 48 H 2.667940 3.178243 3.939109 4.281685 3.911761 31 32 33 34 35 31 C 0.000000 32 H 6.378842 0.000000 33 H 2.972787 4.165044 0.000000 34 H 4.434554 4.961668 4.921662 0.000000 35 H 2.796334 7.125309 4.721914 3.516440 0.000000 36 H 7.805340 8.858862 8.519227 5.287658 5.201736 37 H 9.092696 8.513551 9.254344 5.685297 6.805140 38 H 11.009541 9.271951 10.903627 7.066648 8.938740 39 H 9.468696 7.461768 9.518618 5.038156 8.088737 40 H 7.144376 6.516289 7.579630 2.784565 5.628424 41 H 3.371823 5.125751 4.123380 3.185480 4.516188 42 H 3.388289 7.777631 4.644117 6.937030 6.028221 43 H 2.134511 7.867175 3.943995 6.556890 4.533768 44 H 2.798981 5.164916 2.695690 3.630440 2.580866 45 H 4.098876 4.603510 3.799221 2.525206 3.094382 46 H 4.288906 7.318330 6.175766 2.625886 3.062902 47 H 4.442379 8.544995 6.759646 3.896204 2.514972 48 H 3.112252 7.776643 5.646732 3.726848 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305014 0.000000 38 H 4.709310 2.464331 0.000000 39 H 6.294095 4.960019 4.302055 0.000000 40 H 4.753314 4.298054 4.959663 2.479336 0.000000 41 H 8.258024 8.867466 10.173473 7.452313 5.538382 42 H 11.070583 12.230857 13.938217 11.673703 9.567575 43 H 9.655064 11.096150 13.091501 11.582448 9.261783 44 H 5.956402 7.008706 8.972720 8.261446 6.070537 45 H 4.828870 5.473610 7.276894 6.600827 4.537989 46 H 5.804508 6.861501 8.438867 6.353954 4.009633 47 H 5.388486 6.969293 8.867979 7.527726 5.133087 48 H 6.710680 8.105677 9.918609 8.071397 5.681054 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965335 4.505836 0.000000 45 H 4.552383 7.168953 6.066296 1.778142 0.000000 46 H 3.523206 6.480501 6.127459 4.755514 4.377114 47 H 4.896288 6.911275 6.020662 4.916135 4.848294 48 H 3.518204 5.184324 4.622901 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359457 0.0722537 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993481159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000038 0.000014 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1280 224. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000003120 -0.000001105 2 9 -0.000001217 -0.000001241 -0.000000285 3 9 0.000000819 0.000003053 0.000001162 4 8 0.000000388 0.000001143 0.000000271 5 7 -0.000002370 0.000000119 0.000000945 6 7 -0.000002196 0.000001652 0.000001246 7 7 -0.000002817 0.000001812 0.000001482 8 7 0.000000857 -0.000000947 -0.000000894 9 7 0.000001426 0.000001143 0.000000243 10 6 -0.000002586 0.000002611 0.000001838 11 6 -0.000002434 0.000001797 0.000001469 12 6 -0.000001169 0.000000307 0.000000325 13 6 0.000000140 -0.000000681 0.000000234 14 6 0.000000356 -0.000001017 -0.000000639 15 6 0.000001706 -0.000001058 -0.000001090 16 6 0.000000495 -0.000001466 -0.000000710 17 6 0.000000143 -0.000002625 -0.000001140 18 6 0.000000313 -0.000001516 -0.000000792 19 6 0.000000815 0.000000898 -0.000000228 20 6 0.000000488 -0.000000928 -0.000000711 21 6 0.000000136 -0.000001529 -0.000000358 22 6 -0.000000055 -0.000000782 -0.000000370 23 6 0.000001314 -0.000000012 -0.000000114 24 6 0.000001440 0.000000760 -0.000000361 25 6 0.000001474 0.000000078 -0.000000394 26 6 0.000000148 0.000000483 0.000000140 27 6 0.000000291 0.000001564 0.000000702 28 6 0.000001051 0.000001899 0.000000065 29 6 -0.000000097 0.000001254 0.000000789 30 6 -0.000000506 0.000000171 0.000000149 31 6 -0.000000234 -0.000000303 -0.000000350 32 1 -0.000002909 0.000002931 0.000002113 33 1 -0.000002709 0.000000853 0.000001140 34 1 0.000000537 0.000000581 0.000000087 35 1 0.000000206 -0.000001896 -0.000000698 36 1 -0.000000077 -0.000003396 -0.000001448 37 1 -0.000000284 -0.000002436 -0.000000880 38 1 -0.000000055 -0.000001367 -0.000000570 39 1 0.000001905 0.000001584 0.000000077 40 1 0.000001613 0.000000551 -0.000000183 41 1 0.000000924 0.000002051 0.000000683 42 1 0.000000206 0.000001594 0.000000586 43 1 -0.000000789 -0.000000429 0.000000063 44 1 -0.000001838 -0.000001033 0.000000353 45 1 -0.000001610 -0.000000707 0.000000111 46 1 0.000002371 -0.000000191 -0.000000726 47 1 0.000002462 -0.000001607 -0.000001381 48 1 0.000002001 -0.000000603 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003396 RMS 0.000001299 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 0.000000105 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= -1.32D-11 DEPred=-5.12D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.28440807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Quartic linear search produced a step of -0.42950. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 0.00000 0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 0.00000 2.56912 R12 2.49548 0.00000 -0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71781 -0.00000 -0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00636 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21344 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90429 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 -0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 -0.00000 1.92743 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 0.00000 -0.00000 0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 -0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 -0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 -0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 -0.00000 -0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A60 2.08672 -0.00000 0.00000 -0.00000 -0.00000 2.08672 A61 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 -0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 -0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 -0.00000 0.00000 0.00000 2.12332 A78 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 -0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 -0.00000 0.00000 2.07859 A82 2.05541 -0.00000 -0.00000 -0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14205 -0.00000 -0.00000 -0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D2 3.12098 -0.00000 -0.00000 0.00000 -0.00000 3.12098 D3 0.00719 0.00000 -0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 -0.00000 0.00000 -0.00000 -3.11246 D5 1.23394 0.00000 0.00000 0.00000 0.00000 1.23394 D6 -0.88610 -0.00000 0.00000 0.00000 0.00000 -0.88610 D7 -2.98416 0.00000 -0.00000 0.00000 0.00000 -2.98416 D8 0.00630 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 -0.00000 -0.00000 -0.00000 3.08453 D10 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0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 -0.00000 -0.00000 -3.11077 D102 0.02591 -0.00000 -0.00000 -0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 0.00000 0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.478606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963136 7.946473 6.664011 2 9 0 -2.012778 10.802647 2.890073 3 9 0 2.348971 9.531840 -0.058564 4 8 0 1.107075 8.410630 4.440552 5 7 0 1.134672 11.169467 5.058022 6 7 0 2.181916 10.899844 5.862989 7 7 0 2.704207 12.552603 4.414234 8 7 0 -0.482831 7.355927 6.490468 9 7 0 3.712416 4.226392 12.040536 10 6 0 3.095891 11.753404 5.441928 11 6 0 1.464761 12.150869 4.199218 12 6 0 -0.086655 10.392499 5.137518 13 6 0 -0.045099 9.172601 4.181971 14 6 0 -1.330104 8.307384 4.365559 15 6 0 -1.303054 7.078787 3.446438 16 6 0 -1.462958 7.860288 5.798196 17 6 0 -2.194793 7.255411 8.035222 18 6 0 -0.875938 7.013131 7.769417 19 6 0 2.938027 4.699543 11.321381 20 6 0 0.107560 6.424897 8.696865 21 6 0 -0.142918 6.372968 10.074330 22 6 0 0.779643 5.805077 10.938671 23 6 0 1.975817 5.286807 10.428244 24 6 0 2.242455 5.340894 9.055920 25 6 0 1.310284 5.907870 8.199588 26 6 0 0.060301 9.664762 2.743496 27 6 0 1.174481 9.354230 1.964873 28 6 0 1.264595 9.844097 0.671032 29 6 0 0.284931 10.642507 0.103249 30 6 0 -0.831516 10.958387 0.871061 31 6 0 -0.921439 10.467675 2.162818 32 1 0 4.075764 11.805689 5.894773 33 1 0 0.778505 12.534896 3.456754 34 1 0 0.975845 7.977027 5.303243 35 1 0 -2.195571 8.927432 4.118256 36 1 0 -2.751350 7.050642 8.937678 37 1 0 -1.056994 6.793792 10.479173 38 1 0 0.584511 5.767994 12.004335 39 1 0 3.171524 4.938065 8.668729 40 1 0 1.505958 5.947314 7.134321 41 1 0 1.965208 8.737785 2.372427 42 1 0 0.398067 11.004592 -0.911450 43 1 0 -1.631132 11.579070 0.484344 44 1 0 -0.934587 11.038102 4.903028 45 1 0 -0.171752 10.052249 6.171082 46 1 0 -0.414855 6.478786 3.655054 47 1 0 -2.190681 6.464225 3.610628 48 1 0 -1.282607 7.385436 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827371 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661097 4.226016 4.800152 0.000000 5 N 5.455173 3.839401 5.507794 2.827227 0.000000 6 N 5.986284 5.142289 6.079813 3.061829 1.348105 7 N 7.641774 5.256935 5.408985 4.439309 2.188829 8 N 2.555538 5.213776 7.459459 2.800421 4.383070 9 N 9.343930 12.639460 13.281377 9.058444 10.178730 10 C 7.259340 5.789162 5.979017 4.016501 2.082005 11 C 6.584711 3.952828 5.076401 3.765046 1.345234 12 C 4.072759 2.988174 5.802782 2.416311 1.449703 13 C 4.022294 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882835 2.440517 3.840071 15 C 3.723107 3.831499 5.624926 2.927591 5.027263 16 C 1.734242 4.173363 7.185161 2.958233 4.271558 17 C 1.717015 6.252085 9.557054 5.015826 5.938761 18 C 2.539577 6.281786 8.832962 4.119064 5.354376 19 C 8.188858 11.525854 12.377448 8.029344 9.183772 20 C 3.984578 7.574917 9.556911 4.801913 6.066883 21 C 4.696789 8.644766 10.902455 6.119968 7.057052 22 C 6.071795 9.876905 11.717112 7.008685 7.967732 23 C 6.755483 10.156644 11.319571 6.809218 8.009526 24 C 6.293525 9.271215 10.032407 5.658091 7.154204 25 C 4.977552 7.949373 9.077946 4.520559 6.130634 26 C 5.240622 2.369373 3.620390 2.355542 2.962337 27 C 6.417441 3.621123 2.346331 2.650266 3.586676 28 C 7.575650 4.072362 1.343759 4.035953 4.584666 29 C 7.801418 3.615453 2.349474 4.946654 5.054653 30 C 6.868311 2.344365 3.607595 4.794837 4.630453 31 C 5.548488 1.353561 4.062746 3.678909 3.619711 32 H 8.064204 6.863283 6.602607 4.738596 3.123292 33 H 6.733498 3.333628 4.882844 4.252692 2.134318 34 H 4.167517 4.768583 5.749077 0.974407 3.205780 35 H 2.834131 2.249062 6.201935 3.358337 4.123154 36 H 2.452944 7.155177 10.634942 6.079569 6.864227 37 H 4.417863 8.635906 11.407953 6.615308 7.303342 38 H 6.771310 10.731422 12.759051 8.029160 8.816453 39 H 7.120637 9.729500 9.896717 5.847918 7.484406 40 H 4.918397 7.346388 8.080662 3.671979 5.632029 41 H 6.582738 4.511761 2.586023 2.262866 3.716892 42 H 8.833876 4.506055 2.588907 5.989595 6.017006 43 H 7.290971 2.556563 4.508561 5.760934 5.360594 44 H 4.095637 2.295631 6.137424 3.359446 2.079210 45 H 3.531160 3.836339 6.740428 2.706483 2.047883 46 H 4.207334 4.672721 5.545343 2.581724 5.135352 47 H 3.480933 4.401449 6.594063 3.918221 5.940726 48 H 4.619037 3.528789 4.881745 3.306437 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478165 6.439985 0.000000 9 N 9.221686 11.335906 7.628718 0.000000 10 C 1.319548 1.359518 5.765804 10.028840 0.000000 11 C 2.201706 1.320549 5.659896 11.372579 2.088753 12 C 2.435184 3.602513 3.347865 10.005272 3.474669 13 C 3.281583 4.363146 2.970029 10.017033 4.256037 14 C 4.614914 5.856614 2.477576 10.049218 5.711660 15 C 5.708346 6.852549 3.164758 10.351310 6.721959 16 C 4.746389 6.426386 1.301641 8.885747 6.005529 17 C 6.095578 8.072917 2.308068 7.753232 7.412722 18 C 5.300140 7.400030 1.381214 6.860128 6.607785 19 C 8.295148 10.461066 6.488171 1.157900 9.184217 20 C 5.688494 7.914056 2.466488 5.385959 6.922263 21 C 6.605517 8.850463 3.731731 4.830875 7.803725 22 C 7.327044 9.581301 4.877036 3.508207 8.423882 23 C 7.238109 9.459951 5.082548 2.596101 8.242257 24 C 6.410960 8.588784 4.250775 3.508679 7.410100 25 C 5.580255 7.773313 2.869359 4.832234 6.705471 26 C 3.969624 4.256904 4.434581 11.373159 4.567139 27 C 4.312674 4.309179 5.217367 11.586838 4.640880 28 C 5.377034 4.839426 6.565846 12.915729 5.455322 29 C 6.069545 5.299618 7.224101 13.979020 6.134906 30 C 5.831256 5.253279 6.684088 13.810295 6.078602 31 C 4.848592 4.749854 5.348262 12.569627 5.342714 32 H 2.099577 2.151986 6.398126 9.764638 1.080719 33 H 3.230004 2.150677 6.133198 12.301235 3.149908 34 H 3.211041 4.971264 1.980658 8.182127 4.332995 35 H 5.108512 6.102237 3.321219 10.943793 6.143109 36 H 6.971885 8.971969 3.350852 7.706126 8.278071 37 H 6.975626 9.170279 4.068835 5.637080 8.198661 38 H 8.161111 10.398734 5.836392 3.487354 9.230241 39 H 6.662906 8.735004 4.893382 3.488284 7.541008 40 H 5.157593 7.243240 2.520718 5.648094 6.253220 41 H 4.111628 4.389526 4.986049 10.811000 4.449071 42 H 7.006148 6.006457 8.299225 14.989424 6.942937 43 H 6.628008 5.931860 7.431490 14.702412 6.852209 44 H 3.263929 3.971581 4.035153 10.905872 4.128780 45 H 2.520535 4.196359 2.732935 9.136622 3.755408 46 H 5.582468 6.869946 2.968766 9.613738 6.583301 47 H 6.623251 7.853284 3.464876 10.531752 7.699150 48 H 6.029783 6.830697 4.169726 11.309427 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339170 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826963 3.914085 2.550984 1.534589 0.000000 16 C 5.434829 2.956823 2.518864 1.506650 2.483361 17 C 7.216147 4.762589 4.810856 3.914174 4.677962 18 C 6.679937 4.355455 4.268884 3.669824 4.344524 19 C 10.412396 8.933007 8.937475 8.922832 9.255393 20 C 7.406590 5.333717 5.287480 4.936684 5.475800 21 C 8.395577 6.366467 6.524370 6.143407 6.765578 22 C 9.282171 7.446360 7.594301 7.342913 7.879944 23 C 9.283173 7.636339 7.628855 7.537185 7.918826 24 C 8.400484 6.804215 6.608348 6.600207 6.859825 25 C 7.416324 5.607103 5.351334 5.237279 5.549146 26 C 3.205053 2.506499 1.523989 2.531164 3.006681 27 C 3.591345 3.568494 2.536906 3.623828 3.675711 28 C 4.220114 4.698523 3.806954 4.769012 4.684297 29 C 4.521517 5.054151 4.348048 5.121370 5.137967 30 C 4.215629 4.367803 3.843125 4.414513 4.680407 31 C 3.560059 3.090527 2.553853 3.112223 3.643881 32 H 3.132314 4.460523 5.181539 6.618160 7.567669 33 H 1.081516 2.857155 3.536848 4.810824 5.839702 34 H 4.344982 2.644026 1.931055 2.511133 3.073750 35 H 4.878026 2.762760 2.165340 1.093001 2.159957 36 H 8.138852 5.719250 5.868837 4.950112 5.679091 37 H 8.631069 6.513488 6.807159 6.304111 7.042807 38 H 10.121057 8.306003 8.554364 8.274367 8.861077 39 H 8.655294 7.268839 6.957654 7.080553 7.202559 40 H 6.862990 5.126725 4.639464 4.612941 4.771924 41 H 3.903429 3.820202 2.739498 3.875165 3.819333 42 H 5.345158 6.099150 5.430978 6.173194 6.107122 43 H 4.869476 5.044342 4.688180 5.085113 5.397608 44 H 2.736872 1.091228 2.188882 2.811073 4.234808 45 H 3.312195 1.091452 2.178620 2.765185 4.188676 46 H 6.000133 4.197923 2.769657 2.164778 1.091979 47 H 6.785766 4.710590 3.502179 2.169735 1.092029 48 H 5.787988 4.239837 2.811936 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715925 3.024377 2.501949 3.721251 1.401016 22 C 5.973075 4.402357 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789859 24 C 5.539873 4.939268 3.765081 2.455090 2.421107 25 C 4.155658 3.758782 2.487210 3.722257 1.400410 26 C 3.861041 6.236407 5.759129 10.320601 6.778020 27 C 4.886954 7.253012 6.586175 10.598135 7.418830 28 C 6.137007 8.538146 7.936203 11.945574 8.800208 29 C 6.574822 8.974276 8.560965 12.969357 9.574441 30 C 5.854366 8.178982 7.946970 12.751148 9.092722 31 C 4.506405 6.813603 6.585583 11.491131 7.752203 32 H 6.800952 8.037812 7.141586 9.013314 7.249226 33 H 5.688451 7.594461 7.199038 11.309671 8.077192 34 H 2.491258 4.247044 3.231132 7.128117 3.831410 35 H 2.120782 4.258905 4.328621 9.803769 5.703573 36 H 3.488814 1.079868 2.209844 6.601418 2.936479 37 H 4.818066 2.735064 2.724640 4.588615 2.160761 38 H 6.861922 5.068609 4.649495 2.673397 3.405637 39 H 6.185286 5.879522 4.636443 2.673570 3.405780 40 H 3.776131 4.027194 2.685654 4.597741 2.150615 41 H 4.925263 7.181245 6.338299 9.865979 6.985615 42 H 7.639988 10.041026 9.639103 13.994542 10.647897 43 H 6.488038 8.719374 8.630782 13.625214 9.850585 44 H 3.343502 5.070257 4.941662 9.816808 6.063079 45 H 2.571177 3.923010 3.505252 8.052811 4.428913 46 H 2.756832 4.791366 4.174459 8.554537 5.069091 47 H 2.695186 4.494777 4.396064 9.427273 5.581511 48 H 3.437663 5.711763 5.399374 10.229845 6.521313 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038553 9.087106 9.049367 7.956401 6.741337 27 C 8.739952 9.658231 9.424157 8.217687 7.125133 28 C 10.121850 11.044151 10.792494 9.567727 8.495594 29 C 10.855159 11.876524 11.753644 10.587224 9.434980 30 C 10.305358 11.424062 11.462447 10.392182 9.154361 31 C 8.942301 10.082117 10.176088 9.154723 7.887648 32 H 8.048629 8.503685 8.213279 7.426132 6.909726 33 H 9.089043 10.063277 10.127687 9.232956 8.166685 34 H 5.156347 6.042674 5.873915 4.757740 3.575203 35 H 6.798050 8.069637 8.394676 7.545850 6.169768 36 H 2.924916 4.245387 5.261085 5.279707 4.283407 37 H 1.084677 2.135868 3.386967 3.875941 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328017 9.131641 8.763878 7.502320 6.511002 42 H 11.934487 12.946270 12.797306 11.611533 10.479491 43 H 11.012997 12.183750 12.307876 11.286781 10.016956 44 H 7.009464 8.170197 8.489751 7.732935 6.498156 45 H 5.364073 6.455503 6.741285 6.028893 4.846354 46 H 6.425905 7.411598 7.280951 6.125802 4.894369 47 H 6.780937 7.934577 8.076256 7.110962 5.798693 48 H 7.825977 8.926863 8.916395 7.805802 6.523926 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535165 5.465456 6.248038 7.018914 7.073683 33 H 3.043390 3.535413 3.903450 3.882106 3.429775 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742732 4.021998 4.969545 5.021420 4.065674 36 H 7.287447 8.326985 9.605657 10.008378 9.166599 37 H 8.326554 9.166713 10.530610 11.147787 10.474278 38 H 10.060951 10.677076 12.063204 12.864155 12.365076 39 H 8.193275 8.272387 9.574376 10.688336 10.633542 40 H 5.932005 6.200012 7.550979 8.542349 8.354823 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989530 4.916486 4.968057 4.034071 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347708 3.694709 4.801068 5.517390 5.290656 47 H 4.007777 4.731274 5.657180 5.990693 5.435995 48 H 2.667941 3.178248 3.939111 4.281682 3.911754 31 32 33 34 35 31 C 0.000000 32 H 6.378856 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434555 4.961658 4.921650 0.000000 35 H 2.796337 7.125308 4.721919 3.516439 0.000000 36 H 7.805345 8.858850 8.519240 5.287655 5.201736 37 H 9.092719 8.513579 9.254388 5.685308 6.805148 38 H 11.009557 9.271966 10.903658 7.066655 8.938744 39 H 9.468675 7.461684 9.518564 5.038134 8.088730 40 H 7.144352 6.516206 7.579573 2.784530 5.628416 41 H 3.371822 5.125758 4.123358 3.185478 4.516189 42 H 3.388289 7.777652 4.644111 6.937030 6.028225 43 H 2.134511 7.867194 3.944005 6.556891 4.533772 44 H 2.798983 5.164916 2.695698 3.630441 2.580867 45 H 4.098877 4.603508 3.799225 2.525207 3.094374 46 H 4.288896 7.318326 6.175751 2.625890 3.062902 47 H 4.442380 8.544992 6.759645 3.896204 2.514975 48 H 3.112246 7.776652 5.646726 3.726857 2.483871 36 37 38 39 40 36 H 0.000000 37 H 2.304998 0.000000 38 H 4.709303 2.464330 0.000000 39 H 6.294104 4.960019 4.302056 0.000000 40 H 4.753325 4.298055 4.959663 2.479335 0.000000 41 H 8.258019 8.867476 10.173477 7.452280 5.538346 42 H 11.070586 12.230876 13.938229 11.673673 9.567545 43 H 9.655071 11.096175 13.091518 11.582426 9.261760 44 H 5.956414 7.008747 8.972751 8.261422 6.070507 45 H 4.828873 5.473649 7.276923 6.600804 4.537955 46 H 5.804511 6.861499 8.438866 6.353966 4.009649 47 H 5.388479 6.969273 8.867962 7.527735 5.133103 48 H 6.710677 8.105675 9.918608 8.071406 5.681065 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965336 4.505839 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523195 6.480487 6.127448 4.755514 4.377115 47 H 4.896287 6.911276 6.020663 4.916139 4.848290 48 H 3.518212 5.184321 4.622892 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359453 0.0722539 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994901240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000019 -0.000004 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1361 734. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000060 -0.000002993 -0.000001307 2 9 -0.000000962 -0.000001353 -0.000000317 3 9 0.000001109 0.000003002 0.000000928 4 8 0.000000442 0.000000908 0.000000180 5 7 -0.000002017 0.000000875 0.000000892 6 7 -0.000002066 0.000001317 0.000001132 7 7 -0.000003079 0.000002254 0.000001756 8 7 0.000000589 -0.000000948 -0.000000491 9 7 0.000001279 0.000001211 0.000000158 10 6 -0.000002713 0.000002299 0.000001862 11 6 -0.000002568 0.000001204 0.000001240 12 6 -0.000001476 -0.000000284 0.000000329 13 6 -0.000000076 0.000000040 0.000000007 14 6 0.000000559 -0.000001152 -0.000000640 15 6 0.000001918 -0.000000873 -0.000000930 16 6 0.000000395 -0.000001589 -0.000000784 17 6 0.000000206 -0.000002751 -0.000001225 18 6 0.000000477 -0.000001556 -0.000000769 19 6 0.000001091 0.000000778 -0.000000054 20 6 0.000000614 -0.000000961 -0.000000617 21 6 0.000000208 -0.000001506 -0.000000711 22 6 0.000000420 -0.000000976 -0.000000517 23 6 0.000000939 0.000000174 -0.000000227 24 6 0.000001366 0.000000705 -0.000000037 25 6 0.000001191 0.000000140 -0.000000250 26 6 0.000000019 0.000000423 0.000000192 27 6 0.000000536 0.000001541 0.000000484 28 6 0.000000565 0.000001913 0.000000699 29 6 0.000000110 0.000001252 0.000000476 30 6 -0.000000425 0.000000136 0.000000191 31 6 -0.000000517 -0.000000208 0.000000087 32 1 -0.000002855 0.000003008 0.000002103 33 1 -0.000002615 0.000000837 0.000001152 34 1 0.000000514 0.000000557 0.000000121 35 1 0.000000121 -0.000001769 -0.000000787 36 1 -0.000000004 -0.000003402 -0.000001430 37 1 -0.000000321 -0.000002348 -0.000000895 38 1 0.000000011 -0.000001351 -0.000000586 39 1 0.000001835 0.000001572 0.000000122 40 1 0.000001550 0.000000554 -0.000000220 41 1 0.000000901 0.000002099 0.000000620 42 1 0.000000163 0.000001592 0.000000617 43 1 -0.000000797 -0.000000434 0.000000045 44 1 -0.000001883 -0.000000919 0.000000163 45 1 -0.000001504 -0.000000580 0.000000198 46 1 0.000002324 -0.000000185 -0.000000753 47 1 0.000002348 -0.000001653 -0.000001377 48 1 0.000002014 -0.000000602 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000030 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= -1.36D-12 DEPred=-2.48D-11 R= 5.50D-02 Trust test= 5.50D-02 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.95207768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 -0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04850 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 -0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 0.00000 0.00000 0.00000 0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11124 -0.00000 0.00000 0.00000 0.00000 2.11124 A5 2.25587 -0.00000 0.00000 -0.00000 -0.00000 2.25586 A6 1.79072 -0.00000 0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 0.00000 0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 0.00000 -0.00000 -0.00000 1.95447 A9 2.00635 -0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 0.00000 0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 -0.00000 0.00000 0.00000 0.00000 2.14315 A14 2.21344 0.00000 0.00000 -0.00000 -0.00000 2.21344 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90262 -0.00000 0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 0.00000 0.00000 1.85948 A18 1.93259 0.00000 0.00000 -0.00000 -0.00000 1.93259 A19 1.91824 -0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 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 0.000021 0.000004 NO Predicted change in Energy=-8.364856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963131 7.946479 6.664009 2 9 0 -2.012778 10.802642 2.890075 3 9 0 2.348977 9.531853 -0.058562 4 8 0 1.107080 8.410630 4.440551 5 7 0 1.134666 11.169471 5.058020 6 7 0 2.181919 10.899849 5.862976 7 7 0 2.704185 12.552627 4.414234 8 7 0 -0.482829 7.355920 6.490466 9 7 0 3.712407 4.226378 12.040539 10 6 0 3.095883 11.753421 5.441917 11 6 0 1.464741 12.150884 4.199222 12 6 0 -0.086655 10.392495 5.137520 13 6 0 -0.045095 9.172599 4.181971 14 6 0 -1.330098 8.307377 4.365556 15 6 0 -1.303041 7.078780 3.446437 16 6 0 -1.462954 7.860283 5.798194 17 6 0 -2.194789 7.255416 8.035222 18 6 0 -0.875936 7.013129 7.769416 19 6 0 2.938020 4.699532 11.321384 20 6 0 0.107559 6.424894 8.696865 21 6 0 -0.142904 6.372998 10.074334 22 6 0 0.779654 5.805104 10.938675 23 6 0 1.975812 5.286798 10.428246 24 6 0 2.242435 5.340852 9.055918 25 6 0 1.310267 5.907832 8.199585 26 6 0 0.060305 9.664762 2.743497 27 6 0 1.174486 9.354235 1.964874 28 6 0 1.264599 9.844105 0.671035 29 6 0 0.284933 10.642513 0.103252 30 6 0 -0.831515 10.958389 0.871064 31 6 0 -0.921437 10.467674 2.162821 32 1 0 4.075758 11.805711 5.894756 33 1 0 0.778477 12.534911 3.456766 34 1 0 0.975851 7.977025 5.303241 35 1 0 -2.195567 8.927423 4.118250 36 1 0 -2.751346 7.050651 8.937680 37 1 0 -1.056966 6.793851 10.479178 38 1 0 0.584534 5.768047 12.004343 39 1 0 3.171492 4.937996 8.668724 40 1 0 1.505929 5.947250 7.134315 41 1 0 1.965214 8.737791 2.372428 42 1 0 0.398068 11.004600 -0.911446 43 1 0 -1.631132 11.579070 0.484348 44 1 0 -0.934592 11.038093 4.903032 45 1 0 -0.171747 10.052244 6.171084 46 1 0 -0.414844 6.478780 3.655059 47 1 0 -2.190669 6.464217 3.610622 48 1 0 -1.282588 7.385428 2.398266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827361 0.000000 3 F 8.713487 5.416112 0.000000 4 O 4.661096 4.226016 4.800152 0.000000 5 N 5.455164 3.839395 5.507790 2.827231 0.000000 6 N 5.986283 5.142282 6.079797 3.061827 1.348105 7 N 7.641764 5.256923 5.408988 4.439322 2.188828 8 N 2.555538 5.213775 7.459462 2.800425 4.383077 9 N 9.343929 12.639461 13.281387 9.058450 10.178745 10 C 7.259336 5.789152 5.979005 4.016507 2.082005 11 C 6.584698 3.952816 5.076408 3.765058 1.345234 12 C 4.072748 2.988172 5.802781 2.416311 1.449703 13 C 4.022290 2.863182 4.882905 1.405336 2.479273 14 C 2.842522 2.978161 5.882836 2.440517 3.840071 15 C 3.723113 3.831503 5.624928 2.927587 5.027262 16 C 1.734242 4.173360 7.185162 2.958235 4.271558 17 C 1.717015 6.252077 9.557055 5.015827 5.938756 18 C 2.539577 6.281782 8.832965 4.119066 5.354378 19 C 8.188857 11.525854 12.377458 8.029349 9.183786 20 C 3.984578 7.574914 9.556916 4.801917 6.066890 21 C 4.696790 8.644753 10.902450 6.119961 7.057036 22 C 6.071795 9.876894 11.717110 7.008680 7.967721 23 C 6.755482 10.156643 11.319580 6.809223 8.009538 24 C 6.293523 9.271224 10.032426 5.658107 7.154239 25 C 4.977550 7.949383 9.077964 4.520578 6.130670 26 C 5.240618 2.369372 3.620390 2.355542 2.962333 27 C 6.417439 3.621123 2.346331 2.650266 3.586673 28 C 7.575647 4.072362 1.343759 4.035953 4.584661 29 C 7.801414 3.615453 2.349474 4.946655 5.054647 30 C 6.868304 2.344365 3.607594 4.794837 4.630445 31 C 5.548481 1.353561 4.062747 3.678909 3.619704 32 H 8.064203 6.863273 6.602590 4.738601 3.123291 33 H 6.733480 3.333616 4.882864 4.252706 2.134318 34 H 4.167517 4.768583 5.749078 0.974407 3.205787 35 H 2.834130 2.249061 6.201933 3.358337 4.123154 36 H 2.452944 7.155168 10.634943 6.079569 6.864220 37 H 4.417865 8.635882 11.407939 6.615292 7.303305 38 H 6.771311 10.731405 12.759042 8.029150 8.816430 39 H 7.120635 9.729517 9.896746 5.847943 7.484459 40 H 4.918394 7.346407 8.080692 3.672014 5.632089 41 H 6.582738 4.511761 2.586023 2.262866 3.716891 42 H 8.833872 4.506055 2.588907 5.989595 6.017000 43 H 7.290963 2.556563 4.508561 5.760934 5.360586 44 H 4.095618 2.295630 6.137426 3.359446 2.079209 45 H 3.531153 3.836341 6.740426 2.706481 2.047883 46 H 4.207338 4.672727 5.545352 2.581723 5.135354 47 H 3.480944 4.401450 6.594064 3.918220 5.940726 48 H 4.619044 3.528796 4.881742 3.306430 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478176 6.439997 0.000000 9 N 9.221708 11.335937 7.628718 0.000000 10 C 1.319548 1.359518 5.765818 10.028873 0.000000 11 C 2.201706 1.320549 5.659904 11.372600 2.088753 12 C 2.435184 3.602513 3.347866 10.005276 3.474669 13 C 3.281579 4.363150 2.970031 10.017036 4.256037 14 C 4.614915 5.856616 2.477575 10.049217 5.711661 15 C 5.708343 6.852553 3.164754 10.351304 6.721959 16 C 4.746394 6.426389 1.301641 8.885747 6.005535 17 C 6.095582 8.072914 2.308068 7.753231 7.412725 18 C 5.300149 7.400037 1.381214 6.860128 6.607795 19 C 8.295170 10.461094 6.488171 1.157900 9.184247 20 C 5.688508 7.914070 2.466488 5.385958 6.922281 21 C 6.605507 8.850450 3.731728 4.830875 7.803716 22 C 7.327039 9.581296 4.877034 3.508206 8.423880 23 C 7.238129 9.459976 5.082548 2.596101 8.242284 24 C 6.411005 8.588838 4.250777 3.508679 7.410156 25 C 5.580301 7.773365 2.869362 4.832234 6.705526 26 C 3.969614 4.256903 4.434583 11.373164 4.567132 27 C 4.312661 4.309183 5.217370 11.586845 4.640872 28 C 5.377019 4.839425 6.565848 12.915737 5.455310 29 C 6.069530 5.299611 7.224103 13.979027 6.134892 30 C 5.831243 5.253267 6.684089 13.810299 6.078587 31 C 4.848582 4.749845 5.348263 12.569630 5.342703 32 H 2.099577 2.151986 6.398143 9.764679 1.080719 33 H 3.230004 2.150677 6.133203 12.301253 3.149908 34 H 3.211045 4.971278 1.980662 8.182131 4.333005 35 H 5.108514 6.102235 3.321220 10.943794 6.143110 36 H 6.971888 8.971962 3.350852 7.706124 8.278072 37 H 6.975595 9.170241 4.068830 5.637081 8.198628 38 H 8.161092 10.398712 5.836389 3.487354 9.230223 39 H 6.662970 8.735083 4.893386 3.488284 7.541089 40 H 5.157665 7.243318 2.520724 5.648095 6.253302 41 H 4.111616 4.389535 4.986054 10.811009 4.449067 42 H 7.006133 6.006449 8.299227 14.989431 6.942921 43 H 6.627996 5.931845 7.431491 14.702416 6.852193 44 H 3.263930 3.971578 4.035150 10.905872 4.128779 45 H 2.520537 4.196358 2.732936 9.136622 3.755408 46 H 5.582466 6.869956 2.968759 9.613729 6.583305 47 H 6.623251 7.853287 3.464874 10.531749 7.699152 48 H 6.029774 6.830697 4.169723 11.309421 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550144 0.000000 14 C 4.755137 2.547507 1.559982 0.000000 15 C 5.826966 3.914085 2.550983 1.534589 0.000000 16 C 5.434829 2.956820 2.518864 1.506650 2.483361 17 C 7.216139 4.762580 4.810854 3.914174 4.677965 18 C 6.679938 4.355451 4.268884 3.669824 4.344523 19 C 10.412415 8.933010 8.937478 8.922831 9.255388 20 C 7.406598 5.333715 5.287481 4.936683 5.475798 21 C 8.395560 6.366448 6.524361 6.143403 6.765580 22 C 9.282160 7.446345 7.594294 7.342910 7.879944 23 C 9.283189 7.636341 7.628858 7.537185 7.918822 24 C 8.400526 6.804234 6.608361 6.600209 6.859816 25 C 7.416365 5.607124 5.351349 5.237282 5.549137 26 C 3.205054 2.506498 1.523988 2.531164 3.006682 27 C 3.591351 3.568493 2.536906 3.623828 3.675713 28 C 4.220117 4.698522 3.806953 4.769012 4.684299 29 C 4.521515 5.054151 4.348047 5.121369 5.137971 30 C 4.215622 4.367802 3.843124 4.414512 4.680411 31 C 3.560052 3.090525 2.553853 3.112223 3.643885 32 H 3.132314 4.460524 5.181539 6.618162 7.567669 33 H 1.081516 2.857155 3.536854 4.810824 5.839708 34 H 4.344994 2.644027 1.931056 2.511133 3.073746 35 H 4.878023 2.762762 2.165340 1.093001 2.159957 36 H 8.138841 5.719240 5.868834 4.950113 5.679095 37 H 8.631029 6.513452 6.807139 6.304105 7.042811 38 H 10.121032 8.305978 8.554351 8.274363 8.861079 39 H 8.655357 7.268871 6.957676 7.080558 7.202547 40 H 6.863056 5.126765 4.639492 4.612947 4.771909 41 H 3.903441 3.820202 2.739498 3.875165 3.819333 42 H 5.345155 6.099149 5.430978 6.173194 6.107125 43 H 4.869465 5.044341 4.688180 5.085112 5.397612 44 H 2.736868 1.091228 2.188881 2.811070 4.234806 45 H 3.312193 1.091452 2.178620 2.765188 4.188677 46 H 6.000142 4.197923 2.769659 2.164778 1.091979 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239836 2.811934 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737218 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973073 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195761 4.264043 1.438200 2.789858 24 C 5.539874 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722257 1.400410 26 C 3.861041 6.236405 5.759129 10.320605 6.778021 27 C 4.886955 7.253012 6.586177 10.598141 7.418833 28 C 6.137008 8.538146 7.936204 11.945581 8.800211 29 C 6.574822 8.974274 8.560965 12.969363 9.574444 30 C 5.854364 8.178978 7.946969 12.751151 9.092722 31 C 4.506403 6.813598 6.585580 11.491134 7.752203 32 H 6.800960 8.037819 7.141601 9.013352 7.249249 33 H 5.688448 7.594448 7.199035 11.309686 8.077195 34 H 2.491260 4.247046 3.231134 7.128121 3.831413 35 H 2.120782 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209844 6.601415 2.936478 37 H 4.818062 2.735070 2.724640 4.588616 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185289 5.879518 4.636443 2.673570 3.405780 40 H 3.776133 4.027188 2.685653 4.597742 2.150615 41 H 4.925265 7.181247 6.338303 9.865987 6.985620 42 H 7.639987 10.041024 9.639103 13.994548 10.647899 43 H 6.488036 8.719368 8.630779 13.625217 9.850585 44 H 3.343495 5.070242 4.941653 9.816808 6.063073 45 H 2.571178 3.923003 3.505248 8.052811 4.428911 46 H 2.756831 4.791367 4.174455 8.554529 5.069085 47 H 2.695189 4.494786 4.396067 9.427270 5.581512 48 H 3.437663 5.711767 5.399373 10.229839 6.521310 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417183 2.791902 2.407398 1.386978 0.000000 26 C 8.038543 9.087099 9.049370 7.956415 6.741352 27 C 8.739945 9.658227 9.424163 8.217704 7.125150 28 C 10.121843 11.044146 10.792500 9.567744 8.495611 29 C 10.855150 11.876518 11.753649 10.587240 9.434995 30 C 10.305347 11.424054 11.462450 10.392195 9.154375 31 C 8.942289 10.082108 10.176089 9.154736 7.887661 32 H 8.048625 8.503688 8.213314 7.426198 6.909787 33 H 9.089023 10.063264 10.127699 9.232993 8.166720 34 H 5.156341 6.042670 5.873919 4.757754 3.575221 35 H 6.798047 8.069635 8.394676 7.545854 6.169772 36 H 2.924921 4.245390 5.261082 5.279701 4.283400 37 H 1.084677 2.135868 3.386967 3.875942 3.403729 38 H 2.149434 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150542 40 H 3.397591 3.875673 3.392192 2.145394 1.083807 41 H 8.328012 9.131638 8.763885 7.502339 6.511021 42 H 11.934478 12.946264 12.797311 11.611549 10.479506 43 H 11.012985 12.183741 12.307877 11.286793 10.016968 44 H 7.009440 8.170178 8.489749 7.732950 6.498172 45 H 5.364051 6.455485 6.741284 6.028910 4.846373 46 H 6.425904 7.411595 7.280943 6.125789 4.894355 47 H 6.780947 7.934584 8.076254 7.110950 5.798681 48 H 7.825977 8.926862 8.916389 7.805793 6.523917 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535156 5.465445 6.248022 7.018896 7.073667 33 H 3.043399 3.535430 3.903466 3.882114 3.429774 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742731 4.021997 4.969542 5.021417 4.065671 36 H 7.287445 8.326985 9.605656 10.008375 9.166594 37 H 8.326535 9.166697 10.530594 11.147769 10.474257 38 H 10.060938 10.677066 12.063193 12.864142 12.365061 39 H 8.193297 8.272413 9.574403 10.688361 10.633564 40 H 5.932032 6.200042 7.551008 8.542375 8.354847 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745805 3.989532 4.916488 4.968059 4.034073 45 H 3.457216 4.471215 5.688318 6.113556 5.417250 46 H 3.347714 3.694717 4.801077 5.517399 5.290664 47 H 4.007777 4.731274 5.657180 5.990693 5.435996 48 H 2.667941 3.178245 3.939110 4.281684 3.911759 31 32 33 34 35 31 C 0.000000 32 H 6.378843 0.000000 33 H 2.972788 4.165044 0.000000 34 H 4.434555 4.961668 4.921662 0.000000 35 H 2.796335 7.125309 4.721914 3.516440 0.000000 36 H 7.805340 8.858856 8.519224 5.287656 5.201736 37 H 9.092698 8.513550 9.254345 5.685294 6.805141 38 H 11.009542 9.271952 10.903630 7.066646 8.938740 39 H 9.468695 7.461776 9.518621 5.038156 8.088736 40 H 7.144375 6.516294 7.579633 2.784565 5.628423 41 H 3.371823 5.125751 4.123379 3.185478 4.516188 42 H 3.388289 7.777632 4.644118 6.937030 6.028222 43 H 2.134511 7.867177 3.943997 6.556891 4.533769 44 H 2.798984 5.164916 2.695692 3.630440 2.580866 45 H 4.098877 4.603510 3.799222 2.525206 3.094381 46 H 4.288903 7.318329 6.175763 2.625885 3.062902 47 H 4.442380 8.544994 6.759646 3.896202 2.514973 48 H 3.112251 7.776645 5.646732 3.726850 2.483872 36 37 38 39 40 36 H 0.000000 37 H 2.305013 0.000000 38 H 4.709309 2.464331 0.000000 39 H 6.294096 4.960019 4.302056 0.000000 40 H 4.753315 4.298055 4.959663 2.479335 0.000000 41 H 8.258021 8.867462 10.173468 7.452309 5.538379 42 H 11.070583 12.230857 13.938216 11.673698 9.567571 43 H 9.655064 11.096153 13.091503 11.582447 9.261782 44 H 5.956397 7.008707 8.972722 8.261449 6.070539 45 H 4.828865 5.473611 7.276896 6.600832 4.537993 46 H 5.804512 6.861501 8.438866 6.353949 4.009628 47 H 5.388489 6.969290 8.867974 7.527717 5.133080 48 H 6.710682 8.105677 9.918608 8.071394 5.681051 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483773 5.965339 4.505840 0.000000 45 H 4.552382 7.168954 6.066298 1.778141 0.000000 46 H 3.523202 6.480497 6.127456 4.755514 4.377113 47 H 4.896287 6.911276 6.020663 4.916136 4.848293 48 H 3.518206 5.184323 4.622899 4.442625 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722537 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8993366580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3118 1657. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3230 384. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000038 -0.000003085 -0.000001189 2 9 -0.000001120 -0.000001263 -0.000000253 3 9 0.000000973 0.000003017 0.000001045 4 8 0.000000403 0.000000987 0.000000277 5 7 -0.000002147 0.000000343 0.000000997 6 7 -0.000002296 0.000001713 0.000001244 7 7 -0.000002726 0.000002048 0.000001651 8 7 0.000000650 -0.000000853 -0.000000788 9 7 0.000001360 0.000001186 0.000000192 10 6 -0.000002631 0.000002383 0.000001735 11 6 -0.000002586 0.000001445 0.000001430 12 6 -0.000001272 0.000000019 0.000000321 13 6 -0.000000001 -0.000000313 0.000000096 14 6 0.000000445 -0.000001075 -0.000000649 15 6 0.000001832 -0.000000948 -0.000000986 16 6 0.000000637 -0.000001589 -0.000000699 17 6 0.000000082 -0.000002683 -0.000001137 18 6 0.000000373 -0.000001513 -0.000000892 19 6 0.000000775 0.000000932 -0.000000293 20 6 0.000000578 -0.000000964 -0.000000637 21 6 0.000000144 -0.000001581 -0.000000416 22 6 0.000000314 -0.000000990 -0.000000513 23 6 0.000001210 0.000000037 -0.000000092 24 6 0.000001424 0.000000758 0.000000013 25 6 0.000001412 0.000000133 -0.000000368 26 6 0.000000038 0.000000444 0.000000191 27 6 0.000000417 0.000001551 0.000000602 28 6 0.000000779 0.000001932 0.000000359 29 6 0.000000010 0.000001251 0.000000635 30 6 -0.000000463 0.000000154 0.000000171 31 6 -0.000000306 -0.000000297 -0.000000183 32 1 -0.000002900 0.000002978 0.000002096 33 1 -0.000002694 0.000000868 0.000001074 34 1 0.000000525 0.000000584 0.000000072 35 1 0.000000167 -0.000001827 -0.000000743 36 1 -0.000000036 -0.000003398 -0.000001440 37 1 -0.000000339 -0.000002432 -0.000000912 38 1 -0.000000058 -0.000001397 -0.000000616 39 1 0.000001865 0.000001644 0.000000095 40 1 0.000001586 0.000000606 -0.000000206 41 1 0.000000918 0.000002073 0.000000644 42 1 0.000000180 0.000001589 0.000000609 43 1 -0.000000788 -0.000000433 0.000000055 44 1 -0.000001874 -0.000000966 0.000000238 45 1 -0.000001561 -0.000000641 0.000000132 46 1 0.000002340 -0.000000188 -0.000000745 47 1 0.000002395 -0.000001639 -0.000001379 48 1 0.000002003 -0.000000601 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001292 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 0.000000098 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= 2.55D-11 DEPred=-8.36D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.27885236D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 0.00000 0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 0.00000 -0.00000 -0.00000 2.53933 R5 2.65570 -0.00000 0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 0.00000 0.00000 1.84136 R7 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 -0.00000 2.49547 R13 2.45974 -0.00000 0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18812 R16 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84716 -0.00000 0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 0.00000 -0.00000 -0.00000 2.06363 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04850 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 0.00000 -0.00000 -0.00000 1.56240 A2 1.86896 0.00000 0.00000 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-0.00000 -3.11077 D102 0.02591 -0.00000 0.00000 -0.00000 -0.00000 0.02590 D103 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 0.00000 0.00000 0.00000 0.00000 3.10919 D107 -3.13054 -0.00000 0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 0.00000 0.00000 3.14037 D110 0.00096 0.00000 0.00000 -0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D113 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.015353D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963152 7.946457 6.664014 2 9 0 -2.012778 10.802662 2.890066 3 9 0 2.348959 9.531803 -0.058567 4 8 0 1.107061 8.410630 4.440554 5 7 0 1.134689 11.169456 5.058026 6 7 0 2.181915 10.899832 5.863014 7 7 0 2.704261 12.552549 4.414232 8 7 0 -0.482838 7.355946 6.490474 9 7 0 3.712441 4.226427 12.040526 10 6 0 3.095913 11.753364 5.441950 11 6 0 1.464810 12.150837 4.199208 12 6 0 -0.086651 10.392510 5.137516 13 6 0 -0.045108 9.172607 4.181973 14 6 0 -1.330120 8.307401 4.365567 15 6 0 -1.303090 7.078808 3.446440 16 6 0 -1.462969 7.860300 5.798203 17 6 0 -2.194803 7.255392 8.035221 18 6 0 -0.875944 7.013132 7.769419 19 6 0 2.938047 4.699573 11.321374 20 6 0 0.107560 6.424905 8.696864 21 6 0 -0.142955 6.372891 10.074320 22 6 0 0.779612 5.805007 10.938658 23 6 0 1.975831 5.286829 10.428240 24 6 0 2.242505 5.341001 9.055926 25 6 0 1.310327 5.907969 8.199596 26 6 0 0.060294 9.664761 2.743495 27 6 0 1.174470 9.354215 1.964872 28 6 0 1.264587 9.844074 0.671028 29 6 0 0.284929 10.642489 0.103242 30 6 0 -0.831515 10.958382 0.871053 31 6 0 -0.921441 10.467678 2.162813 32 1 0 4.075780 11.805638 5.894809 33 1 0 0.778572 12.534862 3.456726 34 1 0 0.975831 7.977033 5.303248 35 1 0 -2.195583 8.927459 4.118274 36 1 0 -2.751363 7.050612 8.937673 37 1 0 -1.057066 6.793640 10.479159 38 1 0 0.584450 5.767858 12.004315 39 1 0 3.171607 4.938243 8.668741 40 1 0 1.506031 5.947475 7.134337 41 1 0 1.965191 8.737765 2.372430 42 1 0 0.398067 11.004568 -0.911459 43 1 0 -1.631126 11.579069 0.484334 44 1 0 -0.934573 11.038124 4.903021 45 1 0 -0.171760 10.052262 6.171080 46 1 0 -0.414890 6.478804 3.655040 47 1 0 -2.190716 6.464247 3.610643 48 1 0 -1.282660 7.385461 2.398271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827401 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661101 4.226018 4.800149 0.000000 5 N 5.455201 3.839419 5.507802 2.827218 0.000000 6 N 5.986296 5.142307 6.079846 3.061835 1.348105 7 N 7.641804 5.256962 5.408981 4.439283 2.188829 8 N 2.555538 5.213780 7.459448 2.800412 4.383054 9 N 9.343931 12.639459 13.281346 9.058429 10.178692 10 C 7.259356 5.789186 5.979043 4.016491 2.082006 11 C 6.584749 3.952853 5.076387 3.765021 1.345235 12 C 4.072791 2.988181 5.802783 2.416310 1.449702 13 C 4.022306 2.863185 4.882905 1.405335 2.479273 14 C 2.842522 2.978162 5.882835 2.440519 3.840071 15 C 3.723090 3.831488 5.624920 2.927600 5.027264 16 C 1.734243 4.173374 7.185157 2.958231 4.271558 17 C 1.717014 6.252109 9.557050 5.015826 5.938779 18 C 2.539577 6.281800 8.832953 4.119059 5.354375 19 C 8.188858 11.525854 12.377420 8.029329 9.183737 20 C 3.984579 7.574925 9.556896 4.801904 6.066870 21 C 4.696787 8.644803 10.902466 6.119987 7.057097 22 C 6.071793 9.876934 11.717116 7.008698 7.967762 23 C 6.755484 10.156647 11.319547 6.809205 8.009496 24 C 6.293529 9.271192 10.032355 5.658049 7.154115 25 C 4.977557 7.949350 9.077895 4.520512 6.130544 26 C 5.240635 2.369373 3.620390 2.355541 2.962344 27 C 6.417447 3.621123 2.346331 2.650264 3.586682 28 C 7.575658 4.072363 1.343758 4.035951 4.584676 29 C 7.801432 3.615453 2.349474 4.946653 5.054668 30 C 6.868330 2.344364 3.607595 4.794837 4.630470 31 C 5.548508 1.353561 4.062746 3.678909 3.619726 32 H 8.064212 6.863307 6.602645 4.738590 3.123292 33 H 6.733547 3.333655 4.882802 4.252660 2.134318 34 H 4.167518 4.768586 5.749074 0.974407 3.205766 35 H 2.834134 2.249066 6.201943 3.358338 4.123153 36 H 2.452941 7.155203 10.634939 6.079569 6.864251 37 H 4.417859 8.635970 11.407989 6.615350 7.303440 38 H 6.771306 10.731466 12.759070 8.029186 8.816516 39 H 7.120642 9.729457 9.896638 5.847853 7.484271 40 H 4.918407 7.346339 8.080582 3.671889 5.631878 41 H 6.582737 4.511761 2.586023 2.262862 3.716892 42 H 8.833890 4.506055 2.588908 5.989593 6.017021 43 H 7.290995 2.556563 4.508561 5.760934 5.360613 44 H 4.095684 2.295639 6.137422 3.359445 2.079211 45 H 3.531185 3.836340 6.740431 2.706485 2.047882 46 H 4.207323 4.672706 5.545317 2.581728 5.135347 47 H 3.480902 4.401447 6.594061 3.918225 5.940726 48 H 4.619018 3.528767 4.881752 3.306457 5.218860 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478140 6.439958 0.000000 9 N 9.221631 11.335832 7.628718 0.000000 10 C 1.319547 1.359518 5.765774 10.028763 0.000000 11 C 2.201705 1.320548 5.659877 11.372528 2.088753 12 C 2.435183 3.602513 3.347862 10.005260 3.474668 13 C 3.281590 4.363139 2.970024 10.017022 4.256038 14 C 4.614914 5.856610 2.477576 10.049218 5.711658 15 C 5.708355 6.852541 3.164769 10.351325 6.721961 16 C 4.746381 6.426382 1.301640 8.885747 6.005520 17 C 6.095579 8.072933 2.308068 7.753234 7.412724 18 C 5.300124 7.400019 1.381214 6.860128 6.607765 19 C 8.295097 10.460998 6.488171 1.157901 9.184145 20 C 5.688464 7.914026 2.466488 5.385959 6.922225 21 C 6.605551 8.850503 3.731738 4.830874 7.803756 22 C 7.327063 9.581321 4.877041 3.508206 8.423895 23 C 7.238063 9.459893 5.082548 2.596100 8.242193 24 C 6.410847 8.588653 4.250770 3.508678 7.409962 25 C 5.580141 7.773189 2.869352 4.832233 6.705340 26 C 3.969644 4.256906 4.434576 11.373145 4.567155 27 C 4.312701 4.309172 5.217358 11.586816 4.640898 28 C 5.377066 4.839429 6.565838 12.915705 5.455349 29 C 6.069576 5.299635 7.224096 13.979000 6.134939 30 C 5.831283 5.253304 6.684086 13.810282 6.078634 31 C 4.848615 4.749873 5.348261 12.569618 5.342739 32 H 2.099576 2.151986 6.398092 9.764543 1.080719 33 H 3.230003 2.150677 6.133185 12.301191 3.149909 34 H 3.211032 4.971234 1.980649 8.182114 4.332974 35 H 5.108509 6.102241 3.321217 10.943789 6.143109 36 H 6.971890 8.971993 3.350853 7.706132 8.278079 37 H 6.975715 9.170384 4.068849 5.637078 8.198754 38 H 8.161165 10.398797 5.836400 3.487355 9.230296 39 H 6.662742 8.734809 4.893373 3.488283 7.540808 40 H 5.157413 7.243046 2.520704 5.648092 6.253019 41 H 4.111652 4.389505 4.986037 10.810973 4.449081 42 H 7.006181 6.006477 8.299219 14.989402 6.942973 43 H 6.628035 5.931893 7.431491 14.702402 6.852243 44 H 3.263926 3.971588 4.035158 10.905867 4.128781 45 H 2.520528 4.196361 2.732929 9.136617 3.755405 46 H 5.582476 6.869924 2.968785 9.613763 6.583295 47 H 6.623253 7.853278 3.464881 10.531763 7.699148 48 H 6.029804 6.830698 4.169738 11.309448 6.893074 11 12 13 14 15 11 C 0.000000 12 C 2.525702 0.000000 13 C 3.339162 1.550146 0.000000 14 C 4.755135 2.547508 1.559982 0.000000 15 C 5.826955 3.914088 2.550985 1.534590 0.000000 16 C 5.434830 2.956830 2.518865 1.506650 2.483361 17 C 7.216172 4.762615 4.810864 3.914174 4.677952 18 C 6.679936 4.355466 4.268886 3.669825 4.344526 19 C 10.412349 8.932996 8.937465 8.922832 9.255408 20 C 7.406574 5.333720 5.287477 4.936684 5.475808 21 C 8.395625 6.366517 6.524395 6.143416 6.765576 22 C 9.282200 7.446398 7.594319 7.342920 7.879945 23 C 9.283135 7.636332 7.628847 7.537186 7.918840 24 C 8.400380 6.804164 6.608313 6.600201 6.859850 25 C 7.416224 5.607048 5.351295 5.237272 5.549171 26 C 3.205049 2.506501 1.523989 2.531164 3.006676 27 C 3.591330 3.568495 2.536905 3.623828 3.675707 28 C 4.220106 4.698525 3.806955 4.769013 4.684290 29 C 4.521522 5.054154 4.348048 5.121370 5.137957 30 C 4.215646 4.367807 3.843126 4.414514 4.680395 31 C 3.560073 3.090531 2.553855 3.112224 3.643871 32 H 3.132314 4.460522 5.181542 6.618157 7.567673 33 H 1.081516 2.857156 3.536833 4.810821 5.839688 34 H 4.344956 2.644024 1.931054 2.511135 3.073764 35 H 4.878031 2.762756 2.165340 1.093001 2.159958 36 H 8.138885 5.719280 5.868846 4.950111 5.679078 37 H 8.631176 6.513579 6.807209 6.304128 7.042796 38 H 10.121124 8.306064 8.554395 8.274378 8.861073 39 H 8.655137 7.268756 6.957598 7.080542 7.202593 40 H 6.862826 5.126623 4.639392 4.612927 4.771966 41 H 3.903403 3.820202 2.739496 3.875163 3.819333 42 H 5.345165 6.099153 5.430979 6.173195 6.107112 43 H 4.869500 5.044347 4.688182 5.085114 5.397595 44 H 2.736882 1.091227 2.188884 2.811078 4.234810 45 H 3.312198 1.091452 2.178619 2.765179 4.188676 46 H 6.000112 4.197925 2.769652 2.164778 1.091979 47 H 6.785763 4.710592 3.502180 2.169735 1.092029 48 H 5.787985 4.239840 2.811943 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737218 6.608870 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228058 0.000000 21 C 4.715930 3.024371 2.501950 3.721250 1.401017 22 C 5.973079 4.402353 3.774190 2.455055 2.421067 23 C 6.315484 5.195765 4.264044 1.438199 2.789859 24 C 5.539870 4.939275 3.765082 2.455089 2.421108 25 C 4.155654 3.758791 2.487211 3.722256 1.400410 26 C 3.861042 6.236415 5.759130 10.320589 6.778016 27 C 4.886952 7.253012 6.586170 10.598114 7.418819 28 C 6.137006 8.538149 7.936199 11.945553 8.800197 29 C 6.574824 8.974284 8.560965 12.969339 9.574435 30 C 5.854371 8.178996 7.946975 12.751137 9.092722 31 C 4.506411 6.813619 6.585589 11.491123 7.752205 32 H 6.800939 8.037805 7.141558 9.013224 7.249178 33 H 5.688458 7.594496 7.199045 11.309632 8.077183 34 H 2.491255 4.247041 3.231125 7.128104 3.831400 35 H 2.120782 4.258906 4.328620 9.803766 5.703572 36 H 3.488814 1.079868 2.209846 6.601423 2.936483 37 H 4.818077 2.735049 2.724642 4.588613 2.160762 38 H 6.861928 5.068601 4.649495 2.673398 3.405637 39 H 6.185281 5.879531 4.636444 2.673570 3.405780 40 H 3.776124 4.027209 2.685658 4.597739 2.150617 41 H 4.925257 7.181238 6.338288 9.865954 6.985599 42 H 7.639990 10.041034 9.639102 13.994522 10.647891 43 H 6.488045 8.719392 8.630790 13.625206 9.850588 44 H 3.343519 5.070297 4.941683 9.816805 6.063091 45 H 2.571178 3.923035 3.505264 8.052807 4.428919 46 H 2.756837 4.791364 4.174469 8.554562 5.069108 47 H 2.695181 4.494754 4.396057 9.427282 5.581511 48 H 3.437663 5.711753 5.399377 10.229864 6.521323 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399991 0.000000 24 C 2.791476 2.428999 1.399033 0.000000 25 C 2.417183 2.791903 2.407398 1.386978 0.000000 26 C 8.038576 9.087123 9.049357 7.956364 6.741298 27 C 8.739969 9.658241 9.424139 8.217642 7.125086 28 C 10.121867 11.044161 10.792476 9.567680 8.495549 29 C 10.855181 11.876539 11.753630 10.587182 9.434939 30 C 10.305385 11.424083 11.462440 10.392147 9.154327 31 C 8.942330 10.082139 10.176083 9.154692 7.887616 32 H 8.048651 8.503688 8.213200 7.425974 6.909579 33 H 9.089095 10.063313 10.127656 9.232864 8.166596 34 H 5.156363 6.042685 5.873903 4.757701 3.575157 35 H 6.798058 8.069642 8.394674 7.545841 6.169758 36 H 2.924904 4.245380 5.261091 5.279722 4.283424 37 H 1.084677 2.135866 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156697 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397592 3.875673 3.392191 2.145393 1.083807 41 H 8.328027 9.131645 8.763855 7.502269 6.510949 42 H 11.934508 12.946284 12.797290 11.611490 10.479449 43 H 11.013028 12.183774 12.307871 11.286749 10.016926 44 H 7.009521 8.170242 8.489752 7.732894 6.498113 45 H 5.364129 6.455547 6.741284 6.028847 4.846300 46 H 6.425911 7.411608 7.280974 6.125840 4.894407 47 H 6.780914 7.934560 8.076265 7.110994 5.798727 48 H 7.825980 8.926870 8.916413 7.805830 6.523951 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403663 1.386404 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393265 1.384746 32 H 5.535184 5.465481 6.248074 7.018954 7.073720 33 H 3.043370 3.535375 3.903416 3.882088 3.429777 34 H 3.199839 3.616745 5.002668 5.884052 5.639086 35 H 2.742738 4.022004 4.969554 5.021429 4.065682 36 H 7.287456 8.326986 9.605660 10.008387 9.166615 37 H 8.326603 9.166754 10.530653 11.147835 10.474332 38 H 10.060982 10.677101 12.063229 12.864185 12.365112 39 H 8.193215 8.272316 9.574305 10.688269 10.633484 40 H 5.931935 6.199934 7.550903 8.542279 8.354761 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745804 3.989528 4.916485 4.968057 4.034073 45 H 3.457216 4.471218 5.688322 6.113558 5.417252 46 H 3.347691 3.694688 4.801043 5.517362 5.290631 47 H 4.007777 4.731273 5.657180 5.990691 5.435993 48 H 2.667942 3.178257 3.939114 4.281673 3.911738 31 32 33 34 35 31 C 0.000000 32 H 6.378883 0.000000 33 H 2.972794 4.165045 0.000000 34 H 4.434556 4.961637 4.921622 0.000000 35 H 2.796344 7.125306 4.721927 3.516439 0.000000 36 H 7.805362 8.858847 8.519285 5.287653 5.201736 37 H 9.092775 8.513665 9.254500 5.685344 6.805164 38 H 11.009594 9.272013 10.903729 7.066677 8.938753 39 H 9.468621 7.461457 9.518421 5.038076 8.088716 40 H 7.144292 6.515989 7.579425 2.784439 5.628400 41 H 3.371822 5.125777 4.123313 3.185474 4.516193 42 H 3.388288 7.777697 4.644095 6.937028 6.028235 43 H 2.134511 7.867233 3.944021 6.556892 4.533781 44 H 2.798986 5.164916 2.695712 3.630441 2.580868 45 H 4.098878 4.603504 3.799231 2.525208 3.094359 46 H 4.288875 7.318323 6.175720 2.625907 3.062902 47 H 4.442379 8.544989 6.759639 3.896210 2.514980 48 H 3.112231 7.776672 5.646710 3.726880 2.483868 36 37 38 39 40 36 H 0.000000 37 H 2.304963 0.000000 38 H 4.709288 2.464327 0.000000 39 H 6.294124 4.960019 4.302057 0.000000 40 H 4.753350 4.298057 4.959663 2.479332 0.000000 41 H 8.258014 8.867509 10.173495 7.452204 5.538259 42 H 11.070595 12.230923 13.938259 11.673604 9.567476 43 H 9.655092 11.096234 13.091559 11.582372 9.261703 44 H 5.956458 7.008848 8.972820 8.261350 6.070422 45 H 4.828902 5.473749 7.276991 6.600727 4.537854 46 H 5.804506 6.861495 8.438869 6.354013 4.009708 47 H 5.388451 6.969230 8.867933 7.527785 5.133168 48 H 6.710663 8.105670 9.918609 8.071441 5.681102 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483768 5.965336 4.505842 0.000000 45 H 4.552385 7.168957 6.066298 1.778140 0.000000 46 H 3.523178 6.480459 6.127423 4.755516 4.377120 47 H 4.896286 6.911274 6.020660 4.916145 4.848286 48 H 3.518229 5.184312 4.622871 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776440 0.000000 48 H 1.776097 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359445 0.0722542 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8997313583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000046 -0.000022 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2863 2408. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 5 cycles NFock= 5 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 0.000000303 -0.000002926 -0.000001517 2 9 -0.000000745 -0.000001448 -0.000000211 3 9 0.000001440 0.000002949 0.000000662 4 8 0.000000574 0.000000491 0.000000242 5 7 -0.000001791 0.000001600 0.000000979 6 7 -0.000001945 0.000001077 0.000001111 7 7 -0.000003133 0.000002751 0.000002356 8 7 0.000000347 -0.000000929 -0.000000164 9 7 0.000000994 0.000001357 -0.000000053 10 6 -0.000002816 0.000001988 0.000001533 11 6 -0.000002697 0.000000460 0.000000954 12 6 -0.000001789 -0.000001074 0.000000273 13 6 -0.000000403 0.000000939 -0.000000231 14 6 0.000000864 -0.000001262 -0.000000614 15 6 0.000002174 -0.000000600 -0.000000662 16 6 0.000000251 -0.000001709 -0.000000886 17 6 0.000000067 -0.000002833 -0.000001226 18 6 0.000000610 -0.000001616 -0.000000818 19 6 0.000001861 0.000000376 0.000000544 20 6 0.000000791 -0.000001039 -0.000000347 21 6 0.000000160 -0.000001425 -0.000001169 22 6 0.000000704 -0.000001079 -0.000000614 23 6 0.000000423 0.000000415 -0.000000319 24 6 0.000001333 0.000000664 -0.000000007 25 6 0.000000852 0.000000246 -0.000000243 26 6 -0.000000227 0.000000377 0.000000222 27 6 0.000000866 0.000001499 0.000000209 28 6 -0.000000075 0.000001983 0.000001393 29 6 0.000000363 0.000001258 0.000000107 30 6 -0.000000263 0.000000083 0.000000199 31 6 -0.000000703 -0.000000187 0.000000498 32 1 -0.000002869 0.000003096 0.000002069 33 1 -0.000002567 0.000000874 0.000001064 34 1 0.000000465 0.000000587 0.000000065 35 1 0.000000027 -0.000001626 -0.000000920 36 1 0.000000161 -0.000003419 -0.000001429 37 1 -0.000000321 -0.000002272 -0.000000947 38 1 0.000000099 -0.000001379 -0.000000543 39 1 0.000001836 0.000001551 0.000000194 40 1 0.000001461 0.000000589 -0.000000229 41 1 0.000000870 0.000002165 0.000000550 42 1 0.000000109 0.000001579 0.000000683 43 1 -0.000000819 -0.000000440 0.000000044 44 1 -0.000001979 -0.000000757 -0.000000100 45 1 -0.000001396 -0.000000431 0.000000316 46 1 0.000002276 -0.000000183 -0.000000798 47 1 0.000002214 -0.000001710 -0.000001379 48 1 0.000002043 -0.000000611 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003419 RMS 0.000001310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000148 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= 1.46D-11 DEPred=-1.02D-10 R=-1.43D-01 Trust test=-1.43D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.07110528D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51817 0.48183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 -0.00000 -0.00000 2.55786 R4 2.53933 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 -0.00000 -0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 -0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49547 0.00000 0.00000 0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18812 -0.00000 -0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 -0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87992 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 -0.00000 -0.00000 -0.00000 2.06354 R27 2.06363 0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 -0.00000 -0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64379 -0.00000 0.00000 -0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 -0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 -0.00000 -0.00000 1.86896 A3 1.91398 0.00000 0.00000 0.00000 0.00000 1.91398 A4 2.11124 -0.00000 0.00000 -0.00000 0.00000 2.11124 A5 2.25587 -0.00000 -0.00000 -0.00000 -0.00000 2.25587 A6 1.79072 -0.00000 -0.00000 -0.00000 -0.00000 1.79072 A7 1.78714 -0.00000 -0.00000 -0.00000 -0.00000 1.78714 A8 1.95447 0.00000 -0.00000 0.00000 -0.00000 1.95447 A9 2.00635 0.00000 0.00000 0.00000 0.00000 2.00635 A10 2.12421 0.00000 0.00000 0.00000 0.00000 2.12421 A11 2.15260 -0.00000 -0.00000 -0.00000 -0.00000 2.15260 A12 1.92655 -0.00000 -0.00000 -0.00000 -0.00000 1.92655 A13 2.14315 0.00000 0.00000 0.00000 0.00000 2.14315 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 1.90262 -0.00000 -0.00000 -0.00000 -0.00000 1.90262 A17 1.85948 -0.00000 0.00000 -0.00000 -0.00000 1.85948 A18 1.93260 -0.00000 -0.00000 -0.00000 -0.00000 1.93260 A19 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A20 1.90428 0.00000 0.00000 0.00000 0.00000 1.90428 A21 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A22 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93154 A23 1.86719 0.00000 0.00000 -0.00000 0.00000 1.86719 A24 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A25 1.90662 -0.00000 -0.00000 -0.00000 -0.00000 1.90662 A26 1.92534 0.00000 0.00000 0.00000 0.00000 1.92534 A27 1.93803 0.00000 -0.00000 -0.00000 -0.00000 1.93803 A28 1.92744 0.00000 -0.00000 0.00000 0.00000 1.92744 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 0.00000 -0.00000 0.00000 1.91080 A31 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A32 1.88985 -0.00000 0.00000 0.00000 0.00000 1.88985 A33 1.91752 0.00000 0.00000 0.00000 0.00000 1.91752 A34 1.92429 -0.00000 -0.00000 -0.00000 -0.00000 1.92429 A35 1.92870 -0.00000 -0.00000 -0.00000 -0.00000 1.92870 A36 1.89990 -0.00000 0.00000 0.00000 0.00000 1.89990 A37 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A38 1.89387 -0.00000 -0.00000 -0.00000 -0.00000 1.89387 A39 1.98788 -0.00000 0.00000 -0.00000 0.00000 1.98788 A40 2.13678 -0.00000 0.00000 -0.00000 -0.00000 2.13678 A41 2.15833 0.00000 -0.00000 0.00000 0.00000 2.15833 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10957 0.00000 0.00000 0.00000 0.00000 2.10957 A44 2.24737 -0.00000 -0.00000 -0.00000 -0.00000 2.24737 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11068 -0.00000 0.00000 0.00000 0.00000 2.11068 A49 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A50 2.08172 -0.00000 0.00000 -0.00000 0.00000 2.08172 A51 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A52 2.09815 -0.00000 -0.00000 -0.00000 -0.00000 2.09815 A53 2.07965 0.00000 0.00000 0.00000 0.00000 2.07965 A54 2.08642 0.00000 0.00000 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0.00000 -0.00000 -0.01142 D80 3.11174 -0.00000 -0.00000 -0.00000 -0.00000 3.11174 D81 -3.13240 0.00000 0.00000 -0.00000 0.00000 -3.13240 D82 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D83 0.00801 0.00000 0.00000 -0.00000 0.00000 0.00801 D84 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D85 0.00695 -0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D87 -3.11641 0.00000 0.00000 0.00000 0.00000 -3.11641 D88 0.01593 0.00000 0.00000 0.00000 0.00000 0.01593 D89 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13879 D90 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D91 0.00641 0.00000 0.00000 -0.00000 0.00000 0.00641 D92 -3.13137 0.00000 0.00000 0.00000 0.00000 -3.13137 D93 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 D94 0.00290 0.00000 0.00000 0.00000 0.00000 0.00290 D95 -0.00438 0.00000 0.00000 0.00000 0.00000 -0.00438 D96 3.14068 0.00000 -0.00000 -0.00000 -0.00000 3.14068 D97 -0.00020 -0.00000 -0.00000 0.00000 -0.00000 -0.00020 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-0.00127 D116 3.13967 0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.049757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946458 6.664008 2 9 0 -2.012777 10.802655 2.890075 3 9 0 2.348964 9.531829 -0.058567 4 8 0 1.107069 8.410625 4.440549 5 7 0 1.134682 11.169459 5.058022 6 7 0 2.181922 10.899832 5.862992 7 7 0 2.704229 12.552582 4.414233 8 7 0 -0.482834 7.355934 6.490471 9 7 0 3.712427 4.226416 12.040538 10 6 0 3.095904 11.753385 5.441932 11 6 0 1.464781 12.150856 4.199215 12 6 0 -0.086650 10.392500 5.137518 13 6 0 -0.045102 9.172602 4.181971 14 6 0 -1.330111 8.307390 4.365562 15 6 0 -1.303070 7.078796 3.446437 16 6 0 -1.462963 7.860290 5.798198 17 6 0 -2.194799 7.255394 8.035217 18 6 0 -0.875941 7.013127 7.769417 19 6 0 2.938035 4.699563 11.321383 20 6 0 0.107559 6.424899 8.696865 21 6 0 -0.142934 6.372939 10.074327 22 6 0 0.779630 5.805053 10.938667 23 6 0 1.975823 5.286820 10.428246 24 6 0 2.242475 5.340938 9.055926 25 6 0 1.310301 5.907909 8.199593 26 6 0 0.060298 9.664762 2.743496 27 6 0 1.174476 9.354225 1.964871 28 6 0 1.264590 9.844092 0.671031 29 6 0 0.284929 10.642505 0.103248 30 6 0 -0.831516 10.958390 0.871062 31 6 0 -0.921439 10.467679 2.162819 32 1 0 4.075775 11.805665 5.894780 33 1 0 0.778530 12.534884 3.456746 34 1 0 0.975841 7.977026 5.303242 35 1 0 -2.195575 8.927444 4.118264 36 1 0 -2.751358 7.050617 8.937671 37 1 0 -1.057024 6.793734 10.479166 38 1 0 0.584486 5.767947 12.004329 39 1 0 3.171558 4.938138 8.668738 40 1 0 1.505987 5.947375 7.134329 41 1 0 1.965200 8.737776 2.372425 42 1 0 0.398065 11.004589 -0.911451 43 1 0 -1.631129 11.579076 0.484346 44 1 0 -0.934578 11.038108 4.903027 45 1 0 -0.171750 10.052251 6.171082 46 1 0 -0.414874 6.478791 3.655046 47 1 0 -2.190699 6.464237 3.610629 48 1 0 -1.282628 7.385448 2.398267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827384 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661101 4.226017 4.800150 0.000000 5 N 5.455191 3.839406 5.507794 2.827225 0.000000 6 N 5.986298 5.142294 6.079819 3.061831 1.348105 7 N 7.641792 5.256942 5.408984 4.439304 2.188829 8 N 2.555538 5.213776 7.459457 2.800419 4.383062 9 N 9.343931 12.639457 13.281370 9.058440 10.178710 10 C 7.259355 5.789169 5.979023 4.016500 2.082005 11 C 6.584731 3.952834 5.076395 3.765040 1.345234 12 C 4.072777 2.988176 5.802781 2.416311 1.449703 13 C 4.022301 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440518 3.840071 15 C 3.723096 3.831495 5.624925 2.927593 5.027262 16 C 1.734242 4.173367 7.185160 2.958233 4.271559 17 C 1.717015 6.252095 9.557054 5.015829 5.938775 18 C 2.539577 6.281791 8.832961 4.119064 5.354377 19 C 8.188858 11.525851 12.377442 8.029340 9.183754 20 C 3.984579 7.574918 9.556908 4.801912 6.066878 21 C 4.696789 8.644777 10.902462 6.119977 7.057068 22 C 6.071794 9.876913 11.717117 7.008692 7.967741 23 C 6.755484 10.156643 11.319566 6.809215 8.009511 24 C 6.293526 9.271205 10.032392 5.658076 7.154166 25 C 4.977554 7.949363 9.077931 4.520543 6.130597 26 C 5.240628 2.369373 3.620390 2.355542 2.962337 27 C 6.417445 3.621123 2.346331 2.650265 3.586675 28 C 7.575654 4.072362 1.343759 4.035952 4.584667 29 C 7.801424 3.615453 2.349474 4.946653 5.054655 30 C 6.868319 2.344365 3.607595 4.794836 4.630456 31 C 5.548497 1.353561 4.062747 3.678909 3.619714 32 H 8.064216 6.863290 6.602616 4.738597 3.123292 33 H 6.733521 3.333635 4.882830 4.252683 2.134318 34 H 4.167520 4.768584 5.749076 0.974407 3.205774 35 H 2.834132 2.249063 6.201938 3.358337 4.123153 36 H 2.452943 7.155188 10.634942 6.079572 6.864244 37 H 4.417862 8.635926 11.407968 6.615326 7.303379 38 H 6.771309 10.731435 12.759061 8.029172 8.816475 39 H 7.120639 9.729483 9.896692 5.847894 7.484350 40 H 4.918401 7.346369 8.080636 3.671946 5.631969 41 H 6.582739 4.511761 2.586023 2.262864 3.716890 42 H 8.833882 4.506055 2.588908 5.989594 6.017009 43 H 7.290981 2.556563 4.508561 5.760934 5.360598 44 H 4.095661 2.295633 6.137421 3.359446 2.079210 45 H 3.531179 3.836339 6.740428 2.706485 2.047882 46 H 4.207324 4.672716 5.545337 2.581725 5.135351 47 H 3.480915 4.401446 6.594063 3.918222 5.940725 48 H 4.619027 3.528781 4.881747 3.306441 5.218852 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478155 6.439975 0.000000 9 N 9.221660 11.335874 7.628718 0.000000 10 C 1.319547 1.359518 5.765793 10.028807 0.000000 11 C 2.201706 1.320549 5.659888 11.372555 2.088753 12 C 2.435184 3.602513 3.347861 10.005262 3.474669 13 C 3.281584 4.363145 2.970027 10.017028 4.256038 14 C 4.614914 5.856613 2.477577 10.049219 5.711660 15 C 5.708348 6.852548 3.164765 10.351322 6.721960 16 C 4.746388 6.426387 1.301641 8.885747 6.005529 17 C 6.095588 8.072931 2.308068 7.753233 7.412732 18 C 5.300138 7.400029 1.381214 6.860128 6.607782 19 C 8.295124 10.461037 6.488172 1.157900 9.184186 20 C 5.688483 7.914046 2.466488 5.385959 6.922251 21 C 6.605532 8.850479 3.731733 4.830875 7.803739 22 C 7.327051 9.581308 4.877038 3.508206 8.423887 23 C 7.238089 9.459927 5.082548 2.596100 8.242231 24 C 6.410912 8.588733 4.250774 3.508679 7.410045 25 C 5.580209 7.773267 2.869357 4.832234 6.705421 26 C 3.969628 4.256905 4.434580 11.373154 4.567144 27 C 4.312679 4.309178 5.217365 11.586833 4.640884 28 C 5.377040 4.839426 6.565844 12.915723 5.455328 29 C 6.069551 5.299622 7.224100 13.979014 6.134914 30 C 5.831261 5.253285 6.684088 13.810289 6.078609 31 C 4.848597 4.749858 5.348261 12.569623 5.342720 32 H 2.099577 2.151986 6.398115 9.764599 1.080719 33 H 3.230004 2.150677 6.133191 12.301214 3.149908 34 H 3.211036 4.971255 1.980656 8.182123 4.332988 35 H 5.108511 6.102238 3.321218 10.943792 6.143109 36 H 6.971898 8.971986 3.350852 7.706128 8.278085 37 H 6.975663 9.170320 4.068839 5.637079 8.198700 38 H 8.161131 10.398757 5.836395 3.487354 9.230262 39 H 6.662836 8.734928 4.893380 3.488284 7.540928 40 H 5.157520 7.243167 2.520714 5.648094 6.253143 41 H 4.111632 4.389521 4.986047 10.810994 4.449074 42 H 7.006155 6.006462 8.299224 14.989418 6.942946 43 H 6.628014 5.931868 7.431490 14.702408 6.852217 44 H 3.263928 3.971582 4.035152 10.905864 4.128779 45 H 2.520533 4.196359 2.732930 9.136613 3.755406 46 H 5.582471 6.869942 2.968776 9.613755 6.583301 47 H 6.623252 7.853283 3.464883 10.531767 7.699151 48 H 6.029787 6.830697 4.169733 11.309441 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339167 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826960 3.914086 2.550984 1.534590 0.000000 16 C 5.434830 2.956826 2.518865 1.506650 2.483360 17 C 7.216162 4.762603 4.810862 3.914174 4.677956 18 C 6.679938 4.355459 4.268886 3.669825 4.344526 19 C 10.412374 8.932997 8.937471 8.922833 9.255405 20 C 7.406584 5.333715 5.287480 4.936685 5.475806 21 C 8.395594 6.366484 6.524380 6.143410 6.765580 22 C 9.282180 7.446371 7.594308 7.342916 7.879948 23 C 9.283156 7.636332 7.628852 7.537187 7.918837 24 C 8.400442 6.804191 6.608335 6.600206 6.859840 25 C 7.416285 5.607079 5.351320 5.237278 5.549160 26 C 3.205051 2.506499 1.523988 2.531164 3.006679 27 C 3.591339 3.568493 2.536906 3.623828 3.675711 28 C 4.220109 4.698522 3.806954 4.769013 4.684295 29 C 4.521516 5.054151 4.348048 5.121370 5.137964 30 C 4.215632 4.367803 3.843125 4.414513 4.680403 31 C 3.560061 3.090527 2.553853 3.112223 3.643878 32 H 3.132314 4.460523 5.181541 6.618160 7.567672 33 H 1.081516 2.857156 3.536843 4.810822 5.839697 34 H 4.344973 2.644024 1.931055 2.511135 3.073756 35 H 4.878027 2.762759 2.165340 1.093001 2.159957 36 H 8.138872 5.719267 5.868844 4.950112 5.679083 37 H 8.631109 6.513520 6.807177 6.304117 7.042804 38 H 10.121080 8.306022 8.554375 8.274371 8.861078 39 H 8.655231 7.268803 6.957633 7.080551 7.202579 40 H 6.862927 5.126683 4.639437 4.612938 4.771946 41 H 3.903421 3.820202 2.739497 3.875165 3.819334 42 H 5.345158 6.099150 5.430978 6.173195 6.107119 43 H 4.869481 5.044343 4.688180 5.085113 5.397604 44 H 2.736874 1.091228 2.188882 2.811074 4.234808 45 H 3.312195 1.091452 2.178620 2.765184 4.188677 46 H 6.000128 4.197924 2.769656 2.164778 1.091979 47 H 6.785764 4.710590 3.502179 2.169735 1.092029 48 H 5.787985 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024375 2.501949 3.721251 1.401016 22 C 5.973076 4.402356 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539873 4.939270 3.765082 2.455090 2.421107 25 C 4.155657 3.758785 2.487210 3.722257 1.400410 26 C 3.861042 6.236412 5.759131 10.320597 6.778019 27 C 4.886954 7.253014 6.586175 10.598129 7.418828 28 C 6.137007 8.538149 7.936203 11.945569 8.800206 29 C 6.574823 8.974280 8.560966 12.969352 9.574440 30 C 5.854368 8.178988 7.946972 12.751143 9.092722 31 C 4.506407 6.813610 6.585585 11.491127 7.752204 32 H 6.800951 8.037820 7.141581 9.013277 7.249211 33 H 5.688454 7.594478 7.199041 11.309652 8.077187 34 H 2.491259 4.247046 3.231132 7.128113 3.831408 35 H 2.120782 4.258905 4.328621 9.803768 5.703573 36 H 3.488814 1.079868 2.209845 6.601420 2.936481 37 H 4.818069 2.735059 2.724641 4.588614 2.160761 38 H 6.861924 5.068607 4.649495 2.673397 3.405637 39 H 6.185285 5.879525 4.636443 2.673570 3.405780 40 H 3.776129 4.027199 2.685655 4.597741 2.150616 41 H 4.925262 7.181245 6.338298 9.865974 6.985612 42 H 7.639989 10.041030 9.639104 13.994536 10.647896 43 H 6.488041 8.719381 8.630785 13.625210 9.850586 44 H 3.343509 5.070276 4.941669 9.816801 6.063081 45 H 2.571180 3.923027 3.505257 8.052803 4.428913 46 H 2.756833 4.791361 4.174463 8.554553 5.069100 47 H 2.695185 4.494766 4.396064 9.427286 5.581517 48 H 3.437663 5.711758 5.399376 10.229857 6.521319 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038562 9.087113 9.049364 7.956388 6.741324 27 C 8.739960 9.658237 9.424153 8.217673 7.125118 28 C 10.121858 11.044156 10.792489 9.567712 8.495580 29 C 10.855168 11.876530 11.753640 10.587211 9.434967 30 C 10.305367 11.424069 11.462444 10.392169 9.154349 31 C 8.942310 10.082124 10.176085 9.154712 7.887637 32 H 8.048641 8.503689 8.213249 7.426071 6.909671 33 H 9.089061 10.063288 10.127672 9.232919 8.166650 34 H 5.156355 6.042680 5.873912 4.757726 3.575187 35 H 6.798052 8.069639 8.394675 7.545847 6.169766 36 H 2.924912 4.245385 5.261087 5.279711 4.283412 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328023 9.131645 8.763873 7.502305 6.510986 42 H 11.934495 12.946276 12.797302 11.611520 10.479478 43 H 11.013007 12.183757 12.307873 11.286769 10.016945 44 H 7.009482 8.170209 8.489746 7.732915 6.498136 45 H 5.364092 6.455515 6.741279 6.028869 4.846329 46 H 6.425910 7.411605 7.280965 6.125823 4.894388 47 H 6.780934 7.934578 8.076269 7.110984 5.798715 48 H 7.825980 8.926869 8.916406 7.805818 6.523939 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535170 5.465463 6.248047 7.018924 7.073692 33 H 3.043383 3.535401 3.903438 3.882098 3.429773 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969548 5.021423 4.065677 36 H 7.287453 8.326988 9.605659 10.008383 9.166606 37 H 8.326572 9.166729 10.530627 11.147805 10.474297 38 H 10.060962 10.677087 12.063215 12.864166 12.365088 39 H 8.193253 8.272363 9.574353 10.688314 10.633522 40 H 5.931980 6.199986 7.550954 8.542326 8.354801 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745803 3.989528 4.916484 4.968056 4.034070 45 H 3.457216 4.471217 5.688319 6.113556 5.417250 46 H 3.347704 3.694705 4.801062 5.517383 5.290649 47 H 4.007776 4.731274 5.657180 5.990691 5.435993 48 H 2.667940 3.178250 3.939111 4.281678 3.911748 31 32 33 34 35 31 C 0.000000 32 H 6.378863 0.000000 33 H 2.972789 4.165044 0.000000 34 H 4.434555 4.961652 4.921640 0.000000 35 H 2.796339 7.125308 4.721920 3.516439 0.000000 36 H 7.805353 8.858861 8.519262 5.287657 5.201736 37 H 9.092738 8.513618 9.254428 5.685324 6.805152 38 H 11.009569 9.271987 10.903681 7.066665 8.938746 39 H 9.468655 7.461594 9.518507 5.038112 8.088726 40 H 7.144330 6.516123 7.579517 2.784496 5.628412 41 H 3.371822 5.125764 4.123344 3.185477 4.516191 42 H 3.388289 7.777664 4.644104 6.937029 6.028228 43 H 2.134511 7.867204 3.944007 6.556891 4.533775 44 H 2.798983 5.164916 2.695701 3.630440 2.580867 45 H 4.098877 4.603507 3.799226 2.525207 3.094370 46 H 4.288890 7.318328 6.175742 2.625899 3.062902 47 H 4.442378 8.544993 6.759641 3.896209 2.514976 48 H 3.112241 7.776658 5.646719 3.726865 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304987 0.000000 38 H 4.709298 2.464329 0.000000 39 H 6.294110 4.960019 4.302056 0.000000 40 H 4.753332 4.298055 4.959663 2.479334 0.000000 41 H 8.258020 8.867491 10.173487 7.452255 5.538316 42 H 11.070590 12.230893 13.938240 11.673650 9.567522 43 H 9.655080 11.096195 13.091531 11.582406 9.261740 44 H 5.956436 7.008782 8.972772 8.261390 6.070471 45 H 4.828892 5.473685 7.276944 6.600768 4.537912 46 H 5.804504 6.861498 8.438871 6.353991 4.009678 47 H 5.388465 6.969260 8.867957 7.527765 5.133137 48 H 6.710669 8.105674 9.918611 8.071425 5.681083 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483770 5.965335 4.505838 0.000000 45 H 4.552384 7.168955 6.066297 1.778141 0.000000 46 H 3.523193 6.480480 6.127441 4.755515 4.377118 47 H 4.896288 6.911274 6.020660 4.916140 4.848291 48 H 3.518217 5.184317 4.622885 4.442622 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359450 0.0722540 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8995560854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000028 0.000008 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2400 624. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000003070 -0.000001275 2 9 -0.000001054 -0.000001297 -0.000000203 3 9 0.000001062 0.000003008 0.000000970 4 8 0.000000455 0.000000843 0.000000340 5 7 -0.000002046 0.000000630 0.000000986 6 7 -0.000002246 0.000001614 0.000001277 7 7 -0.000002826 0.000002203 0.000001826 8 7 0.000000627 -0.000000903 -0.000000632 9 7 0.000001290 0.000001213 0.000000144 10 6 -0.000002625 0.000002263 0.000001637 11 6 -0.000002669 0.000001229 0.000001315 12 6 -0.000001355 -0.000000238 0.000000278 13 6 -0.000000103 -0.000000038 0.000000056 14 6 0.000000577 -0.000001086 -0.000000642 15 6 0.000001894 -0.000000872 -0.000000902 16 6 0.000000504 -0.000001581 -0.000000726 17 6 0.000000050 -0.000002684 -0.000001127 18 6 0.000000442 -0.000001536 -0.000000954 19 6 0.000000945 0.000000860 -0.000000179 20 6 0.000000598 -0.000000976 -0.000000554 21 6 0.000000133 -0.000001532 -0.000000560 22 6 0.000000457 -0.000001029 -0.000000550 23 6 0.000001051 0.000000104 -0.000000100 24 6 0.000001377 0.000000741 0.000000028 25 6 0.000001346 0.000000119 -0.000000357 26 6 -0.000000049 0.000000441 0.000000165 27 6 0.000000527 0.000001533 0.000000512 28 6 0.000000599 0.000001944 0.000000565 29 6 0.000000087 0.000001265 0.000000517 30 6 -0.000000411 0.000000138 0.000000173 31 6 -0.000000362 -0.000000308 -0.000000066 32 1 -0.000002890 0.000003005 0.000002096 33 1 -0.000002647 0.000000879 0.000001076 34 1 0.000000502 0.000000598 0.000000038 35 1 0.000000134 -0.000001791 -0.000000794 36 1 0.000000024 -0.000003416 -0.000001424 37 1 -0.000000339 -0.000002387 -0.000000920 38 1 -0.000000031 -0.000001395 -0.000000601 39 1 0.000001862 0.000001626 0.000000116 40 1 0.000001551 0.000000608 -0.000000211 41 1 0.000000898 0.000002102 0.000000625 42 1 0.000000168 0.000001584 0.000000627 43 1 -0.000000804 -0.000000435 0.000000061 44 1 -0.000001913 -0.000000926 0.000000161 45 1 -0.000001540 -0.000000600 0.000000177 46 1 0.000002332 -0.000000187 -0.000000758 47 1 0.000002363 -0.000001651 -0.000001383 48 1 0.000002020 -0.000000610 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000058 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= -5.82D-11 DEPred=-7.05D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.12866321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63666 0.36334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 -0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 0.00000 -0.00000 2.53934 R5 2.65570 0.00000 -0.00000 0.00000 -0.00000 2.65570 R6 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 -0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 0.00000 -0.00000 2.73954 R10 2.49358 0.00000 0.00000 -0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 -0.00000 0.00000 0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 -0.00000 -0.00000 2.45974 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 0.00000 2.92935 R19 2.06212 0.00000 -0.00000 0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 -0.00000 -0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 0.00000 2.87992 R23 2.89995 -0.00000 0.00000 -0.00000 0.00000 2.89995 R24 2.84716 -0.00000 -0.00000 0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 0.00000 0.00000 2.06547 R26 2.06354 -0.00000 0.00000 -0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 0.00000 -0.00000 0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 -0.00000 0.00000 2.64639 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R37 2.64560 -0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 -0.00000 -0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 -0.00000 0.00000 0.00000 2.62101 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63485 0.00000 -0.00000 0.00000 -0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61819 -0.00000 0.00000 -0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 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 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.671288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963149 7.946451 6.664007 2 9 0 -2.012776 10.802660 2.890075 3 9 0 2.348959 9.531822 -0.058569 4 8 0 1.107066 8.410624 4.440548 5 7 0 1.134688 11.169455 5.058022 6 7 0 2.181923 10.899827 5.862998 7 7 0 2.704244 12.552567 4.414233 8 7 0 -0.482835 7.355940 6.490473 9 7 0 3.712432 4.226427 12.040538 10 6 0 3.095911 11.753372 5.441936 11 6 0 1.464795 12.150846 4.199212 12 6 0 -0.086648 10.392502 5.137517 13 6 0 -0.045104 9.172603 4.181971 14 6 0 -1.330114 8.307394 4.365563 15 6 0 -1.303079 7.078801 3.446437 16 6 0 -1.462965 7.860293 5.798200 17 6 0 -2.194803 7.255387 8.035216 18 6 0 -0.875943 7.013127 7.769417 19 6 0 2.938040 4.699572 11.321384 20 6 0 0.107559 6.424901 8.696865 21 6 0 -0.142944 6.372919 10.074324 22 6 0 0.779621 5.805035 10.938665 23 6 0 1.975826 5.286827 10.428246 24 6 0 2.242488 5.340967 9.055929 25 6 0 1.310313 5.907935 8.199596 26 6 0 0.060296 9.664762 2.743496 27 6 0 1.174472 9.354221 1.964870 28 6 0 1.264587 9.844087 0.671029 29 6 0 0.284927 10.642503 0.103247 30 6 0 -0.831517 10.958391 0.871061 31 6 0 -0.921440 10.467681 2.162819 32 1 0 4.075781 11.805650 5.894788 33 1 0 0.778548 12.534874 3.456739 34 1 0 0.975837 7.977027 5.303243 35 1 0 -2.195578 8.927450 4.118268 36 1 0 -2.751362 7.050606 8.937668 37 1 0 -1.057044 6.793694 10.479162 38 1 0 0.584469 5.767911 12.004324 39 1 0 3.171580 4.938186 8.668743 40 1 0 1.506007 5.947419 7.134335 41 1 0 1.965196 8.737771 2.372423 42 1 0 0.398063 11.004586 -0.911453 43 1 0 -1.631129 11.579078 0.484345 44 1 0 -0.934573 11.038114 4.903025 45 1 0 -0.171751 10.052254 6.171082 46 1 0 -0.414883 6.478794 3.655044 47 1 0 -2.190709 6.464243 3.610632 48 1 0 -1.282640 7.385454 2.398268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827391 0.000000 3 F 8.713491 5.416112 0.000000 4 O 4.661102 4.226017 4.800150 0.000000 5 N 5.455200 3.839409 5.507795 2.827223 0.000000 6 N 5.986302 5.142297 6.079827 3.061832 1.348105 7 N 7.641802 5.256949 5.408982 4.439298 2.188829 8 N 2.555538 5.213776 7.459455 2.800417 4.383057 9 N 9.343931 12.639455 13.281366 9.058437 10.178700 10 C 7.259360 5.789174 5.979029 4.016498 2.082005 11 C 6.584743 3.952840 5.076390 3.765033 1.345234 12 C 4.072787 2.988176 5.802781 2.416311 1.449702 13 C 4.022305 2.863183 4.882905 1.405336 2.479273 14 C 2.842521 2.978161 5.882836 2.440518 3.840070 15 C 3.723090 3.831492 5.624924 2.927594 5.027262 16 C 1.734243 4.173369 7.185160 2.958232 4.271559 17 C 1.717014 6.252100 9.557054 5.015829 5.938781 18 C 2.539577 6.281793 8.832960 4.119064 5.354377 19 C 8.188859 11.525850 12.377438 8.029338 9.183744 20 C 3.984579 7.574919 9.556907 4.801910 6.066874 21 C 4.696788 8.644785 10.902467 6.119983 7.057080 22 C 6.071794 9.876919 11.717120 7.008697 7.967749 23 C 6.755484 10.156642 11.319563 6.809213 8.009503 24 C 6.293527 9.271198 10.032381 5.658066 7.154142 25 C 4.977555 7.949356 9.077920 4.520531 6.130573 26 C 5.240632 2.369373 3.620390 2.355542 2.962339 27 C 6.417446 3.621123 2.346331 2.650265 3.586677 28 C 7.575656 4.072363 1.343759 4.035952 4.584669 29 C 7.801427 3.615453 2.349474 4.946653 5.054659 30 C 6.868323 2.344365 3.607595 4.794836 4.630459 31 C 5.548502 1.353561 4.062746 3.678909 3.619717 32 H 8.064220 6.863295 6.602626 4.738596 3.123292 33 H 6.733535 3.333642 4.882817 4.252675 2.134318 34 H 4.167520 4.768584 5.749076 0.974407 3.205770 35 H 2.834133 2.249063 6.201940 3.358337 4.123153 36 H 2.452942 7.155194 10.634943 6.079573 6.864252 37 H 4.417861 8.635941 11.407979 6.615338 7.303406 38 H 6.771308 10.731445 12.759069 8.029181 8.816491 39 H 7.120640 9.729471 9.896675 5.847878 7.484313 40 H 4.918403 7.346355 8.080618 3.671923 5.631928 41 H 6.582740 4.511761 2.586023 2.262864 3.716890 42 H 8.833885 4.506055 2.588908 5.989594 6.017012 43 H 7.290986 2.556563 4.508561 5.760934 5.360602 44 H 4.095676 2.295632 6.137419 3.359446 2.079210 45 H 3.531188 3.836338 6.740429 2.706486 2.047882 46 H 4.207319 4.672714 5.545333 2.581726 5.135350 47 H 3.480905 4.401445 6.594063 3.918223 5.940725 48 H 4.619021 3.528777 4.881747 3.306444 5.218853 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478147 6.439967 0.000000 9 N 9.221645 11.335854 7.628719 0.000000 10 C 1.319547 1.359518 5.765784 10.028786 0.000000 11 C 2.201706 1.320549 5.659882 11.372541 2.088753 12 C 2.435184 3.602513 3.347859 10.005258 3.474669 13 C 3.281586 4.363143 2.970026 10.017026 4.256038 14 C 4.614914 5.856612 2.477577 10.049220 5.711659 15 C 5.708349 6.852546 3.164768 10.351327 6.721960 16 C 4.746386 6.426386 1.301641 8.885747 6.005526 17 C 6.095589 8.072936 2.308067 7.753234 7.412734 18 C 5.300134 7.400027 1.381214 6.860129 6.607777 19 C 8.295110 10.461019 6.488172 1.157900 9.184167 20 C 5.688475 7.914038 2.466488 5.385959 6.922241 21 C 6.605541 8.850490 3.731735 4.830875 7.803748 22 C 7.327056 9.581314 4.877039 3.508206 8.423891 23 C 7.238076 9.459912 5.082549 2.596100 8.242214 24 C 6.410881 8.588698 4.250772 3.508679 7.410008 25 C 5.580178 7.773233 2.869355 4.832234 6.705385 26 C 3.969633 4.256905 4.434579 11.373152 4.567147 27 C 4.312686 4.309176 5.217363 11.586829 4.640888 28 C 5.377048 4.839427 6.565843 12.915719 5.455335 29 C 6.069559 5.299626 7.224099 13.979011 6.134922 30 C 5.831268 5.253291 6.684087 13.810287 6.078617 31 C 4.848602 4.749863 5.348261 12.569621 5.342726 32 H 2.099577 2.151986 6.398105 9.764573 1.080719 33 H 3.230004 2.150677 6.133188 12.301202 3.149908 34 H 3.211033 4.971247 1.980654 8.182121 4.332982 35 H 5.108510 6.102239 3.321218 10.943791 6.143109 36 H 6.971901 8.971995 3.350852 7.706129 8.278089 37 H 6.975687 9.170348 4.068843 5.637079 8.198725 38 H 8.161146 10.398773 5.836397 3.487354 9.230277 39 H 6.662791 8.734876 4.893378 3.488284 7.540873 40 H 5.157471 7.243115 2.520711 5.648094 6.253088 41 H 4.111638 4.389515 4.986045 10.810990 4.449076 42 H 7.006163 6.006467 8.299223 14.989415 6.942955 43 H 6.628021 5.931876 7.431490 14.702405 6.852225 44 H 3.263927 3.971583 4.035153 10.905862 4.128779 45 H 2.520531 4.196359 2.732928 9.136611 3.755405 46 H 5.582472 6.869937 2.968781 9.613761 6.583300 47 H 6.623252 7.853281 3.464886 10.531772 7.699150 48 H 6.029790 6.830696 4.169736 11.309446 6.893064 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339165 1.550144 0.000000 14 C 4.755135 2.547507 1.559982 0.000000 15 C 5.826957 3.914086 2.550984 1.534590 0.000000 16 C 5.434831 2.956828 2.518865 1.506651 2.483360 17 C 7.216170 4.762611 4.810865 3.914174 4.677953 18 C 6.679938 4.355463 4.268887 3.669825 4.344526 19 C 10.412361 8.932994 8.937469 8.922833 9.255409 20 C 7.406579 5.333716 5.287479 4.936685 5.475808 21 C 8.395607 6.366497 6.524387 6.143413 6.765580 22 C 9.282187 7.446381 7.594313 7.342918 7.879949 23 C 9.283145 7.636330 7.628851 7.537187 7.918841 24 C 8.400414 6.804177 6.608326 6.600205 6.859848 25 C 7.416258 5.607064 5.351310 5.237277 5.549168 26 C 3.205049 2.506499 1.523989 2.531164 3.006678 27 C 3.591334 3.568493 2.536906 3.623828 3.675710 28 C 4.220106 4.698522 3.806954 4.769013 4.684294 29 C 4.521517 5.054151 4.348048 5.121370 5.137962 30 C 4.215635 4.367803 3.843125 4.414513 4.680401 31 C 3.560064 3.090527 2.553854 3.112223 3.643876 32 H 3.132314 4.460523 5.181541 6.618159 7.567672 33 H 1.081516 2.857156 3.536839 4.810822 5.839693 34 H 4.344966 2.644023 1.931055 2.511135 3.073759 35 H 4.878028 2.762758 2.165340 1.093001 2.159957 36 H 8.138882 5.719276 5.868847 4.950112 5.679079 37 H 8.631137 6.513544 6.807191 6.304122 7.042800 38 H 10.121097 8.306038 8.554384 8.274374 8.861077 39 H 8.655189 7.268780 6.957619 7.080549 7.202589 40 H 6.862882 5.126655 4.639419 4.612934 4.771957 41 H 3.903413 3.820202 2.739497 3.875165 3.819334 42 H 5.345158 6.099150 5.430978 6.173195 6.107117 43 H 4.869486 5.044343 4.688181 5.085113 5.397601 44 H 2.736876 1.091228 2.188882 2.811075 4.234808 45 H 3.312196 1.091452 2.178620 2.765183 4.188677 46 H 6.000123 4.197925 2.769656 2.164778 1.091979 47 H 6.785763 4.710590 3.502179 2.169735 1.092029 48 H 5.787983 4.239837 2.811937 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608870 5.702234 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715928 3.024374 2.501950 3.721251 1.401016 22 C 5.973078 4.402355 3.774190 2.455055 2.421067 23 C 6.315484 5.195764 4.264044 1.438200 2.789859 24 C 5.539872 4.939272 3.765082 2.455089 2.421108 25 C 4.155656 3.758787 2.487211 3.722256 1.400410 26 C 3.861042 6.236414 5.759131 10.320595 6.778019 27 C 4.886954 7.253015 6.586174 10.598126 7.418826 28 C 6.137007 8.538150 7.936203 11.945566 8.800204 29 C 6.574824 8.974283 8.560967 12.969349 9.574440 30 C 5.854369 8.178992 7.946974 12.751141 9.092722 31 C 4.506408 6.813614 6.585587 11.491126 7.752204 32 H 6.800947 8.037820 7.141574 9.013253 7.249199 33 H 5.688456 7.594489 7.199043 11.309642 8.077185 34 H 2.491258 4.247046 3.231131 7.128111 3.831407 35 H 2.120782 4.258905 4.328621 9.803767 5.703573 36 H 3.488814 1.079868 2.209845 6.601421 2.936481 37 H 4.818072 2.735055 2.724641 4.588614 2.160761 38 H 6.861926 5.068605 4.649495 2.673397 3.405637 39 H 6.185284 5.879527 4.636444 2.673570 3.405780 40 H 3.776127 4.027202 2.685656 4.597741 2.150616 41 H 4.925261 7.181245 6.338297 9.865970 6.985610 42 H 7.639989 10.041032 9.639104 13.994533 10.647895 43 H 6.488042 8.719385 8.630787 13.625208 9.850587 44 H 3.343514 5.070288 4.941675 9.816800 6.063084 45 H 2.571181 3.923035 3.505261 8.052801 4.428915 46 H 2.756833 4.791359 4.174465 8.554560 5.069104 47 H 2.695184 4.494760 4.396064 9.427291 5.581519 48 H 3.437662 5.711755 5.399377 10.229863 6.521322 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038568 9.087118 9.049362 7.956379 6.741314 27 C 8.739966 9.658241 9.424150 8.217663 7.125107 28 C 10.121863 11.044160 10.792487 9.567703 8.495570 29 C 10.855174 11.876535 11.753638 10.587202 9.434957 30 C 10.305374 11.424075 11.462443 10.392161 9.154341 31 C 8.942318 10.082130 10.176084 9.154704 7.887628 32 H 8.048648 8.503690 8.213228 7.426028 6.909631 33 H 9.089075 10.063297 10.127664 9.232895 8.166627 34 H 5.156360 6.042684 5.873910 4.757717 3.575175 35 H 6.798054 8.069640 8.394675 7.545846 6.169763 36 H 2.924909 4.245383 5.261088 5.279715 4.283416 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875875 39 H 3.875588 3.409609 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328028 9.131649 8.763870 7.502294 6.510975 42 H 11.934501 12.946281 12.797299 11.611511 10.479469 43 H 11.013014 12.183763 12.307872 11.286761 10.016938 44 H 7.009497 8.170221 8.489746 7.732904 6.498125 45 H 5.364107 6.455527 6.741278 6.028857 4.846314 46 H 6.425910 7.411607 7.280971 6.125833 4.894399 47 H 6.780929 7.934575 8.076273 7.110995 5.798726 48 H 7.825981 8.926871 8.916411 7.805825 6.523946 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535175 5.465469 6.248056 7.018934 7.073701 33 H 3.043378 3.535390 3.903427 3.882092 3.429772 34 H 3.199839 3.616746 5.002669 5.884053 5.639086 35 H 2.742735 4.022002 4.969550 5.021425 4.065678 36 H 7.287455 8.326989 9.605661 10.008385 9.166610 37 H 8.326585 9.166741 10.530639 11.147818 10.474310 38 H 10.060971 10.677095 12.063223 12.864175 12.365098 39 H 8.193239 8.272347 9.574337 10.688298 10.633508 40 H 5.931963 6.199967 7.550936 8.542309 8.354786 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989526 4.916482 4.968054 4.034069 45 H 3.457216 4.471217 5.688320 6.113556 5.417250 46 H 3.347701 3.694701 4.801058 5.517378 5.290645 47 H 4.007775 4.731273 5.657179 5.990690 5.435992 48 H 2.667940 3.178251 3.939111 4.281677 3.911745 31 32 33 34 35 31 C 0.000000 32 H 6.378869 0.000000 33 H 2.972789 4.165045 0.000000 34 H 4.434555 4.961646 4.921633 0.000000 35 H 2.796341 7.125307 4.721923 3.516439 0.000000 36 H 7.805357 8.858863 8.519276 5.287658 5.201736 37 H 9.092752 8.513641 9.254458 5.685335 6.805156 38 H 11.009579 9.272000 10.903700 7.066672 8.938748 39 H 9.468642 7.461532 9.518469 5.038098 8.088723 40 H 7.144315 6.516064 7.579477 2.784473 5.628408 41 H 3.371822 5.125768 4.123331 3.185477 4.516192 42 H 3.388289 7.777675 4.644098 6.937029 6.028230 43 H 2.134511 7.867214 3.944010 6.556891 4.533777 44 H 2.798981 5.164916 2.695704 3.630440 2.580867 45 H 4.098876 4.603505 3.799227 2.525207 3.094366 46 H 4.288887 7.318327 6.175735 2.625902 3.062902 47 H 4.442377 8.544992 6.759639 3.896211 2.514976 48 H 3.112237 7.776661 5.646714 3.726869 2.483870 36 37 38 39 40 36 H 0.000000 37 H 2.304978 0.000000 38 H 4.709294 2.464328 0.000000 39 H 6.294115 4.960019 4.302056 0.000000 40 H 4.753338 4.298056 4.959662 2.479334 0.000000 41 H 8.258020 8.867502 10.173494 7.452238 5.538296 42 H 11.070593 12.230906 13.938249 11.673635 9.567506 43 H 9.655084 11.096209 13.091541 11.582393 9.261726 44 H 5.956449 7.008809 8.972791 8.261370 6.070449 45 H 4.828901 5.473712 7.276962 6.600747 4.537885 46 H 5.804501 6.861496 8.438871 6.354005 4.009694 47 H 5.388457 6.969250 8.867951 7.527781 5.133156 48 H 6.710665 8.105672 9.918611 8.071434 5.681093 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483768 5.965332 4.505837 0.000000 45 H 4.552385 7.168955 6.066296 1.778141 0.000000 46 H 3.523190 6.480475 6.127436 4.755515 4.377119 47 H 4.896288 6.911273 6.020659 4.916141 4.848290 48 H 3.518219 5.184315 4.622881 4.442621 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722541 0.0650680 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8996391699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= -0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1635 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2244 203. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000146 -0.000003048 -0.000001348 2 9 -0.000000915 -0.000001359 -0.000000286 3 9 0.000001104 0.000003011 0.000000927 4 8 0.000000458 0.000000878 0.000000268 5 7 -0.000002041 0.000000911 0.000000763 6 7 -0.000001993 0.000001349 0.000001355 7 7 -0.000003238 0.000002226 0.000001791 8 7 0.000000705 -0.000001015 -0.000000479 9 7 0.000001286 0.000001200 0.000000167 10 6 -0.000002642 0.000002248 0.000001725 11 6 -0.000002506 0.000001348 0.000001230 12 6 -0.000001491 -0.000000397 0.000000250 13 6 -0.000000123 0.000000034 0.000000054 14 6 0.000000633 -0.000001099 -0.000000609 15 6 0.000001897 -0.000000891 -0.000000922 16 6 0.000000173 -0.000001455 -0.000000878 17 6 0.000000232 -0.000002699 -0.000001219 18 6 0.000000464 -0.000001624 -0.000000651 19 6 0.000001228 0.000000702 0.000000057 20 6 0.000000576 -0.000000952 -0.000000563 21 6 0.000000199 -0.000001461 -0.000000826 22 6 0.000000279 -0.000000880 -0.000000473 23 6 0.000000881 0.000000200 -0.000000235 24 6 0.000001355 0.000000709 -0.000000267 25 6 0.000001169 0.000000119 -0.000000228 26 6 0.000000009 0.000000431 0.000000116 27 6 0.000000561 0.000001543 0.000000446 28 6 0.000000550 0.000001903 0.000000727 29 6 0.000000143 0.000001258 0.000000459 30 6 -0.000000415 0.000000138 0.000000178 31 6 -0.000000584 -0.000000244 0.000000125 32 1 -0.000002866 0.000002999 0.000002109 33 1 -0.000002576 0.000000832 0.000001204 34 1 0.000000500 0.000000560 0.000000100 35 1 0.000000135 -0.000001782 -0.000000799 36 1 0.000000030 -0.000003414 -0.000001421 37 1 -0.000000289 -0.000002330 -0.000000890 38 1 0.000000028 -0.000001346 -0.000000551 39 1 0.000001863 0.000001538 0.000000132 40 1 0.000001547 0.000000534 -0.000000222 41 1 0.000000882 0.000002116 0.000000617 42 1 0.000000167 0.000001595 0.000000613 43 1 -0.000000815 -0.000000426 0.000000053 44 1 -0.000001904 -0.000000918 0.000000156 45 1 -0.000001526 -0.000000596 0.000000223 46 1 0.000002333 -0.000000189 -0.000000758 47 1 0.000002363 -0.000001645 -0.000001379 48 1 0.000002024 -0.000000609 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001285 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 0.000000069 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= 3.18D-12 DEPred=-1.67D-11 R=-1.90D-01 Trust test=-1.90D-01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.09878210D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 0.00000 -0.00000 -0.00000 3.27724 R2 3.24469 0.00000 0.00000 0.00000 0.00000 3.24469 R3 2.55786 -0.00000 0.00000 -0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 0.00000 0.00000 2.53934 R5 2.65570 0.00000 0.00000 0.00000 0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 -0.00000 1.84136 R7 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 0.00000 -0.00000 -0.00000 2.54212 R9 2.73954 0.00000 0.00000 0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 0.00000 0.00000 0.00000 0.00000 2.45974 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18811 0.00000 0.00000 -0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 0.00000 0.00000 2.04226 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 -0.00000 0.00000 -0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R20 2.06254 0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 0.00000 -0.00000 -0.00000 2.94794 R22 2.87992 0.00000 0.00000 -0.00000 -0.00000 2.87992 R23 2.89995 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 -0.00000 0.00000 0.00000 0.00000 2.06547 R26 2.06354 0.00000 0.00000 -0.00000 -0.00000 2.06354 R27 2.06364 -0.00000 0.00000 0.00000 0.00000 2.06364 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58328 -0.00000 0.00000 -0.00000 -0.00000 2.58328 R30 2.04065 0.00000 0.00000 -0.00000 -0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 0.00000 0.00000 0.00000 0.00000 2.71780 R33 2.64754 -0.00000 0.00000 -0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 0.00000 -0.00000 -0.00000 2.64639 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R37 2.64560 0.00000 0.00000 -0.00000 -0.00000 2.64560 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 0.00000 0.00000 2.63485 R44 2.63593 -0.00000 0.00000 -0.00000 -0.00000 2.63593 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61819 0.00000 0.00000 0.00000 0.00000 2.61819 R48 2.62921 0.00000 0.00000 0.00000 0.00000 2.62921 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 0.00000 0.00000 2.61679 R51 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 0.00000 0.00000 1.56240 A2 1.86896 -0.00000 0.00000 0.00000 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0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D104 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D105 -0.01974 -0.00000 0.00000 0.00000 0.00000 -0.01974 D106 3.10919 -0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13054 D108 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00161 D109 3.14037 -0.00000 0.00000 -0.00000 -0.00000 3.14037 D110 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D111 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D112 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D114 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D115 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D116 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13967 D117 0.00014 0.00000 0.00000 -0.00000 -0.00000 0.00014 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 -0.00000 -0.00000 -3.13909 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 0.000052 0.000004 NO Predicted change in Energy=-4.786344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963133 7.946469 6.664005 2 9 0 -2.012776 10.802646 2.890080 3 9 0 2.348971 9.531854 -0.058566 4 8 0 1.107079 8.410626 4.440547 5 7 0 1.134671 11.169466 5.058021 6 7 0 2.181922 10.899841 5.862977 7 7 0 2.704192 12.552619 4.414237 8 7 0 -0.482829 7.355922 6.490466 9 7 0 3.712409 4.226391 12.040544 10 6 0 3.095888 11.753410 5.441919 11 6 0 1.464748 12.150879 4.199224 12 6 0 -0.086653 10.392492 5.137519 13 6 0 -0.045096 9.172598 4.181970 14 6 0 -1.330099 8.307378 4.365555 15 6 0 -1.303044 7.078781 3.446435 16 6 0 -1.462955 7.860282 5.798193 17 6 0 -2.194792 7.255408 8.035218 18 6 0 -0.875937 7.013127 7.769415 19 6 0 2.938022 4.699542 11.321388 20 6 0 0.107559 6.424895 8.696865 21 6 0 -0.142908 6.372994 10.074333 22 6 0 0.779651 5.805103 10.938676 23 6 0 1.975813 5.286805 10.428249 24 6 0 2.242440 5.340864 9.055921 25 6 0 1.310271 5.907840 8.199587 26 6 0 0.060303 9.664762 2.743496 27 6 0 1.174483 9.354234 1.964871 28 6 0 1.264595 9.844107 0.671032 29 6 0 0.284930 10.642517 0.103252 30 6 0 -0.831517 10.958393 0.871067 31 6 0 -0.921438 10.467677 2.162823 32 1 0 4.075764 11.805697 5.894758 33 1 0 0.778485 12.534909 3.456768 34 1 0 0.975850 7.977022 5.303238 35 1 0 -2.195567 8.927424 4.118250 36 1 0 -2.751349 7.050639 8.937674 37 1 0 -1.056973 6.793841 10.479176 38 1 0 0.584529 5.768043 12.004343 39 1 0 3.171499 4.938014 8.668730 40 1 0 1.505936 5.947263 7.134318 41 1 0 1.965211 8.737789 2.372422 42 1 0 0.398064 11.004606 -0.911445 43 1 0 -1.631134 11.579076 0.484353 44 1 0 -0.934587 11.038093 4.903031 45 1 0 -0.171747 10.052242 6.171083 46 1 0 -0.414849 6.478779 3.655057 47 1 0 -2.190673 6.464220 3.610618 48 1 0 -1.282589 7.385430 2.398265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827363 0.000000 3 F 8.713488 5.416112 0.000000 4 O 4.661098 4.226015 4.800153 0.000000 5 N 5.455171 3.839394 5.507791 2.827231 0.000000 6 N 5.986288 5.142281 6.079801 3.061827 1.348105 7 N 7.641770 5.256925 5.408990 4.439321 2.188828 8 N 2.555538 5.213773 7.459464 2.800424 4.383072 9 N 9.343930 12.639457 13.281392 9.058450 10.178735 10 C 7.259341 5.789153 5.979008 4.016506 2.082005 11 C 6.584705 3.952817 5.076408 3.765057 1.345234 12 C 4.072754 2.988170 5.802781 2.416311 1.449703 13 C 4.022292 2.863180 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882835 2.440516 3.840071 15 C 3.723108 3.831504 5.624928 2.927586 5.027262 16 C 1.734242 4.173359 7.185162 2.958235 4.271558 17 C 1.717015 6.252077 9.557057 5.015828 5.938760 18 C 2.539577 6.281781 8.832967 4.119067 5.354377 19 C 8.188857 11.525850 12.377462 8.029350 9.183777 20 C 3.984578 7.574911 9.556919 4.801917 6.066886 21 C 4.696790 8.644751 10.902454 6.119964 7.057035 22 C 6.071795 9.876891 11.717114 7.008682 7.967718 23 C 6.755482 10.156640 11.319584 6.809223 8.009530 24 C 6.293523 9.271220 10.032429 5.658106 7.154227 25 C 4.977550 7.949379 9.077966 4.520575 6.130659 26 C 5.240619 2.369372 3.620390 2.355542 2.962334 27 C 6.417440 3.621123 2.346331 2.650267 3.586674 28 C 7.575648 4.072362 1.343759 4.035954 4.584662 29 C 7.801414 3.615454 2.349474 4.946655 5.054648 30 C 6.868305 2.344365 3.607594 4.794837 4.630446 31 C 5.548482 1.353561 4.062747 3.678909 3.619705 32 H 8.064208 6.863273 6.602594 4.738600 3.123291 33 H 6.733488 3.333618 4.882862 4.252706 2.134318 34 H 4.167518 4.768581 5.749079 0.974407 3.205784 35 H 2.834131 2.249060 6.201932 3.358337 4.123154 36 H 2.452945 7.155169 10.634944 6.079571 6.864226 37 H 4.417864 8.635881 11.407943 6.615296 7.303308 38 H 6.771311 10.731403 12.759048 8.029153 8.816429 39 H 7.120635 9.729512 9.896747 5.847939 7.484443 40 H 4.918394 7.346403 8.080692 3.672008 5.632074 41 H 6.582739 4.511761 2.586023 2.262868 3.716892 42 H 8.833872 4.506055 2.588908 5.989596 6.017001 43 H 7.290964 2.556564 4.508560 5.760934 5.360587 44 H 4.095628 2.295626 6.137423 3.359446 2.079209 45 H 3.531160 3.836337 6.740427 2.706483 2.047883 46 H 4.207331 4.672729 5.545356 2.581722 5.135354 47 H 3.480937 4.401450 6.594063 3.918220 5.940725 48 H 4.619040 3.528799 4.881740 3.306427 5.218848 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478170 6.439992 0.000000 9 N 9.221695 11.335922 7.628718 0.000000 10 C 1.319548 1.359518 5.765811 10.028857 0.000000 11 C 2.201706 1.320549 5.659899 11.372589 2.088753 12 C 2.435185 3.602513 3.347863 10.005270 3.474669 13 C 3.281579 4.363150 2.970031 10.017035 4.256036 14 C 4.614914 5.856616 2.477576 10.049218 5.711660 15 C 5.708341 6.852553 3.164757 10.351309 6.721958 16 C 4.746393 6.426389 1.301641 8.885747 6.005533 17 C 6.095584 8.072917 2.308068 7.753232 7.412727 18 C 5.300146 7.400035 1.381214 6.860128 6.607792 19 C 8.295157 10.461081 6.488172 1.157900 9.184233 20 C 5.688501 7.914064 2.466488 5.385958 6.922273 21 C 6.605505 8.850448 3.731728 4.830876 7.803713 22 C 7.327034 9.581291 4.877034 3.508206 8.423874 23 C 7.238118 9.459964 5.082548 2.596101 8.242272 24 C 6.410989 8.588822 4.250777 3.508680 7.410138 25 C 5.580286 7.773350 2.869362 4.832234 6.705509 26 C 3.969615 4.256905 4.434583 11.373164 4.567134 27 C 4.312664 4.309185 5.217371 11.586848 4.640874 28 C 5.377021 4.839428 6.565849 12.915739 5.455312 29 C 6.069533 5.299614 7.224103 13.979028 6.134895 30 C 5.831244 5.253271 6.684088 13.810298 6.078589 31 C 4.848583 4.749847 5.348261 12.569629 5.342705 32 H 2.099577 2.151985 6.398136 9.764661 1.080719 33 H 3.230004 2.150677 6.133201 12.301244 3.149908 34 H 3.211041 4.971275 1.980662 8.182132 4.333001 35 H 5.108513 6.102237 3.321220 10.943794 6.143110 36 H 6.971892 8.971968 3.350852 7.706123 8.278076 37 H 6.975597 9.170243 4.068830 5.637081 8.198630 38 H 8.161090 10.398709 5.836390 3.487354 9.230220 39 H 6.662949 8.735061 4.893386 3.488284 7.541064 40 H 5.157644 7.243300 2.520724 5.648095 6.253280 41 H 4.111619 4.389536 4.986055 10.811013 4.449069 42 H 7.006135 6.006452 8.299227 14.989433 6.942925 43 H 6.627997 5.931848 7.431490 14.702414 6.852196 44 H 3.263930 3.971577 4.035149 10.905868 4.128779 45 H 2.520537 4.196358 2.732933 9.136617 3.755408 46 H 5.582465 6.869957 2.968762 9.613735 6.583304 47 H 6.623250 7.853287 3.464879 10.531757 7.699151 48 H 6.029772 6.830697 4.169724 11.309424 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339174 1.550143 0.000000 14 C 4.755138 2.547507 1.559982 0.000000 15 C 5.826966 3.914084 2.550983 1.534589 0.000000 16 C 5.434829 2.956820 2.518864 1.506650 2.483360 17 C 7.216143 4.762584 4.810856 3.914174 4.677963 18 C 6.679937 4.355451 4.268885 3.669824 4.344524 19 C 10.412404 8.933005 8.937478 8.922832 9.255393 20 C 7.406594 5.333713 5.287482 4.936684 5.475800 21 C 8.395559 6.366449 6.524362 6.143404 6.765581 22 C 9.282157 7.446344 7.594295 7.342911 7.879946 23 C 9.283181 7.636336 7.628857 7.537186 7.918826 24 C 8.400513 6.804227 6.608359 6.600210 6.859821 25 C 7.416353 5.607117 5.351347 5.237283 5.549141 26 C 3.205056 2.506498 1.523988 2.531163 3.006682 27 C 3.591352 3.568493 2.536906 3.623828 3.675712 28 C 4.220118 4.698521 3.806953 4.769012 4.684299 29 C 4.521516 5.054150 4.348047 5.121369 5.137971 30 C 4.215624 4.367800 3.843124 4.414512 4.680411 31 C 3.560054 3.090524 2.553852 3.112222 3.643885 32 H 3.132314 4.460524 5.181538 6.618161 7.567668 33 H 1.081516 2.857155 3.536854 4.810825 5.839709 34 H 4.344991 2.644026 1.931055 2.511132 3.073746 35 H 4.878024 2.762762 2.165340 1.093001 2.159957 36 H 8.138847 5.719246 5.868837 4.950113 5.679092 37 H 8.631032 6.513456 6.807142 6.304105 7.042810 38 H 10.121031 8.305979 8.554353 8.274364 8.861080 39 H 8.655339 7.268861 6.957672 7.080559 7.202554 40 H 6.863040 5.126754 4.639488 4.612947 4.771915 41 H 3.903441 3.820203 2.739499 3.875165 3.819333 42 H 5.345157 6.099148 5.430978 6.173194 6.107126 43 H 4.869467 5.044339 4.688179 5.085112 5.397614 44 H 2.736868 1.091228 2.188881 2.811070 4.234806 45 H 3.312193 1.091452 2.178621 2.765188 4.188676 46 H 6.000143 4.197923 2.769660 2.164779 1.091978 47 H 6.785768 4.710589 3.502179 2.169734 1.092029 48 H 5.787989 4.239835 2.811932 2.173126 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224405 1.367015 0.000000 19 C 7.737219 6.608868 5.702233 0.000000 20 C 3.595713 2.535419 1.474261 4.228058 0.000000 21 C 4.715923 3.024380 2.501949 3.721252 1.401016 22 C 5.973074 4.402359 3.774190 2.455055 2.421067 23 C 6.315483 5.195762 4.264043 1.438200 2.789858 24 C 5.539875 4.939265 3.765081 2.455090 2.421107 25 C 4.155659 3.758779 2.487209 3.722257 1.400410 26 C 3.861041 6.236406 5.759130 10.320605 6.778022 27 C 4.886955 7.253013 6.586178 10.598143 7.418835 28 C 6.137008 8.538147 7.936206 11.945584 8.800212 29 C 6.574822 8.974275 8.560966 12.969364 9.574444 30 C 5.854364 8.178978 7.946968 12.751151 9.092722 31 C 4.506403 6.813599 6.585580 11.491132 7.752202 32 H 6.800958 8.037821 7.141597 9.013335 7.249241 33 H 5.688450 7.594453 7.199035 11.309678 8.077192 34 H 2.491260 4.247047 3.231135 7.128122 3.831414 35 H 2.120783 4.258905 4.328621 9.803770 5.703574 36 H 3.488814 1.079868 2.209843 6.601415 2.936477 37 H 4.818062 2.735069 2.724640 4.588616 2.160761 38 H 6.861920 5.068612 4.649495 2.673397 3.405637 39 H 6.185289 5.879518 4.636443 2.673570 3.405780 40 H 3.776133 4.027188 2.685653 4.597742 2.150615 41 H 4.925266 7.181249 6.338305 9.865991 6.985623 42 H 7.639987 10.041024 9.639104 13.994550 10.647900 43 H 6.488036 8.719368 8.630779 13.625215 9.850584 44 H 3.343497 5.070249 4.941655 9.816804 6.063073 45 H 2.571178 3.923008 3.505248 8.052806 4.428909 46 H 2.756829 4.791363 4.174455 8.554534 5.069087 47 H 2.695189 4.494783 4.396069 9.427278 5.581517 48 H 3.437663 5.711765 5.399373 10.229842 6.521312 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038545 9.087101 9.049371 7.956414 6.741351 27 C 8.739949 9.658230 9.424165 8.217705 7.125150 28 C 10.121846 11.044149 10.792502 9.567745 8.495612 29 C 10.855152 11.876520 11.753650 10.587240 9.434995 30 C 10.305347 11.424054 11.462449 10.392194 9.154373 31 C 8.942289 10.082108 10.176088 9.154733 7.887659 32 H 8.048621 8.503681 8.213300 7.426177 6.909769 33 H 9.089023 10.063262 10.127692 9.232982 8.166711 34 H 5.156343 6.042672 5.873919 4.757753 3.575219 35 H 6.798047 8.069635 8.394677 7.545854 6.169773 36 H 2.924920 4.245389 5.261082 5.279700 4.283400 37 H 1.084677 2.135868 3.386967 3.875941 3.403728 38 H 2.149434 1.084017 2.156695 3.409449 3.875875 39 H 3.875589 3.409609 2.155743 1.084139 2.150542 40 H 3.397591 3.875672 3.392192 2.145395 1.083807 41 H 8.328016 9.131643 8.763889 7.502341 6.511022 42 H 11.934480 12.946266 12.797312 11.611550 10.479506 43 H 11.012985 12.183740 12.307876 11.286791 10.016966 44 H 7.009442 8.170178 8.489746 7.732944 6.498167 45 H 5.364052 6.455485 6.741280 6.028902 4.846366 46 H 6.425904 7.411597 7.280947 6.125795 4.894360 47 H 6.780950 7.934588 8.076262 7.110960 5.798690 48 H 7.825978 8.926863 8.916392 7.805797 6.523920 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382295 1.391319 0.000000 31 C 1.394873 2.381559 2.719010 2.393266 1.384746 32 H 5.535158 5.465447 6.248025 7.018899 7.073669 33 H 3.043400 3.535429 3.903465 3.882114 3.429775 34 H 3.199839 3.616748 5.002670 5.884054 5.639086 35 H 2.742730 4.021996 4.969541 5.021416 4.065670 36 H 7.287446 8.326987 9.605657 10.008376 9.166595 37 H 8.326537 9.166701 10.530597 11.147771 10.474258 38 H 10.060940 10.677070 12.063197 12.864145 12.365062 39 H 8.193295 8.272412 9.574403 10.688360 10.633562 40 H 5.932029 6.200040 7.551007 8.542374 8.354844 41 H 2.150733 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145197 1.083291 2.165953 43 H 3.410174 3.874705 3.380859 2.166490 1.083597 44 H 2.745803 3.989530 4.916484 4.968055 4.034068 45 H 3.457216 4.471216 5.688318 6.113555 5.417249 46 H 3.347716 3.694720 4.801080 5.517402 5.290668 47 H 4.007776 4.731273 5.657179 5.990692 5.435995 48 H 2.667940 3.178243 3.939108 4.281684 3.911760 31 32 33 34 35 31 C 0.000000 32 H 6.378845 0.000000 33 H 2.972790 4.165044 0.000000 34 H 4.434554 4.961664 4.921660 0.000000 35 H 2.796334 7.125309 4.721916 3.516439 0.000000 36 H 7.805341 8.858859 8.519230 5.287658 5.201737 37 H 9.092698 8.513552 9.254349 5.685298 6.805141 38 H 11.009542 9.271948 10.903629 7.066649 8.938740 39 H 9.468692 7.461748 9.518607 5.038152 8.088736 40 H 7.144372 6.516271 7.579620 2.784559 5.628423 41 H 3.371823 5.125753 4.123377 3.185480 4.516188 42 H 3.388289 7.777637 4.644118 6.937030 6.028221 43 H 2.134511 7.867180 3.943999 6.556890 4.533768 44 H 2.798980 5.164916 2.695691 3.630440 2.580867 45 H 4.098875 4.603510 3.799222 2.525207 3.094380 46 H 4.288905 7.318328 6.175765 2.625886 3.062902 47 H 4.442379 8.544993 6.759647 3.896204 2.514972 48 H 3.112252 7.776643 5.646733 3.726848 2.483873 36 37 38 39 40 36 H 0.000000 37 H 2.305012 0.000000 38 H 4.709308 2.464331 0.000000 39 H 6.294096 4.960019 4.302055 0.000000 40 H 4.753315 4.298054 4.959663 2.479336 0.000000 41 H 8.258024 8.867468 10.173474 7.452309 5.538377 42 H 11.070583 12.230859 13.938219 11.673698 9.567571 43 H 9.655065 11.096153 13.091502 11.582444 9.261779 44 H 5.956406 7.008712 8.972724 8.261441 6.070531 45 H 4.828871 5.473615 7.276897 6.600822 4.537983 46 H 5.804507 6.861500 8.438867 6.353956 4.009635 47 H 5.388485 6.969290 8.867977 7.527728 5.133091 48 H 6.710679 8.105677 9.918609 8.071399 5.681056 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483772 5.965334 4.505835 0.000000 45 H 4.552384 7.168954 6.066295 1.778142 0.000000 46 H 3.523204 6.480500 6.127459 4.755514 4.377114 47 H 4.896287 6.911275 6.020662 4.916136 4.848293 48 H 3.518203 5.184324 4.622901 4.442624 4.751844 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359456 0.0722538 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8994231535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-121154.chk" B after Tr= 0.000029 0.000016 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2789 2670. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 -0.000000058 -0.000003084 -0.000001120 2 9 -0.000001202 -0.000001266 -0.000000319 3 9 0.000000847 0.000003048 0.000001140 4 8 0.000000396 0.000001165 0.000000184 5 7 -0.000002388 0.000000253 0.000000967 6 7 -0.000002102 0.000001499 0.000001143 7 7 -0.000002864 0.000001823 0.000001508 8 7 0.000000810 -0.000000933 -0.000000863 9 7 0.000001418 0.000001148 0.000000243 10 6 -0.000002645 0.000002677 0.000001921 11 6 -0.000002392 0.000001709 0.000001387 12 6 -0.000001242 0.000000286 0.000000368 13 6 0.000000137 -0.000000613 0.000000183 14 6 0.000000342 -0.000001040 -0.000000630 15 6 0.000001722 -0.000001040 -0.000001083 16 6 0.000000479 -0.000001509 -0.000000752 17 6 0.000000172 -0.000002666 -0.000001182 18 6 0.000000321 -0.000001518 -0.000000702 19 6 0.000000787 0.000000919 -0.000000261 20 6 0.000000513 -0.000000929 -0.000000738 21 6 0.000000172 -0.000001539 -0.000000385 22 6 0.000000036 -0.000000825 -0.000000400 23 6 0.000001276 0.000000012 -0.000000158 24 6 0.000001437 0.000000740 -0.000000241 25 6 0.000001420 0.000000091 -0.000000349 26 6 0.000000179 0.000000472 0.000000184 27 6 0.000000309 0.000001565 0.000000682 28 6 0.000001013 0.000001896 0.000000136 29 6 -0.000000064 0.000001238 0.000000755 30 6 -0.000000513 0.000000175 0.000000151 31 6 -0.000000277 -0.000000252 -0.000000279 32 1 -0.000002909 0.000002936 0.000002112 33 1 -0.000002713 0.000000838 0.000001142 34 1 0.000000549 0.000000553 0.000000131 35 1 0.000000200 -0.000001882 -0.000000697 36 1 -0.000000082 -0.000003391 -0.000001449 37 1 -0.000000294 -0.000002428 -0.000000873 38 1 -0.000000045 -0.000001362 -0.000000579 39 1 0.000001888 0.000001586 0.000000082 40 1 0.000001618 0.000000548 -0.000000198 41 1 0.000000927 0.000002050 0.000000677 42 1 0.000000199 0.000001595 0.000000587 43 1 -0.000000790 -0.000000429 0.000000056 44 1 -0.000001827 -0.000001025 0.000000343 45 1 -0.000001586 -0.000000689 0.000000125 46 1 0.000002368 -0.000000192 -0.000000726 47 1 0.000002453 -0.000001610 -0.000001380 48 1 0.000001999 -0.000000601 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003391 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000096 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= 4.37D-11 DEPred=-4.79D-11 R=-9.12D-01 Trust test=-9.12D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-9.66632011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114442D-03 Quartic linear search produced a step of -0.79234. Iteration 1 RMS(Cart)= 0.00004173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 0.00000 0.00000 -0.00000 0.00000 3.27724 R2 3.24469 -0.00000 -0.00000 0.00000 -0.00000 3.24469 R3 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R4 2.53934 -0.00000 -0.00000 -0.00000 -0.00000 2.53934 R5 2.65570 -0.00000 -0.00000 -0.00000 -0.00000 2.65570 R6 1.84136 0.00000 0.00000 -0.00000 0.00000 1.84136 R7 2.54755 0.00000 -0.00000 0.00000 -0.00000 2.54755 R8 2.54212 0.00000 0.00000 0.00000 0.00000 2.54212 R9 2.73954 -0.00000 -0.00000 -0.00000 -0.00000 2.73954 R10 2.49358 0.00000 -0.00000 0.00000 -0.00000 2.49358 R11 2.56912 -0.00000 0.00000 0.00000 0.00000 2.56912 R12 2.49548 -0.00000 0.00000 -0.00000 -0.00000 2.49548 R13 2.45974 -0.00000 -0.00000 0.00000 -0.00000 2.45974 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18811 0.00000 0.00000 0.00000 0.00000 2.18811 R16 2.04226 -0.00000 -0.00000 0.00000 -0.00000 2.04226 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92935 0.00000 0.00000 0.00000 0.00000 2.92935 R19 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R20 2.06254 -0.00000 -0.00000 0.00000 -0.00000 2.06254 R21 2.94794 0.00000 0.00000 0.00000 0.00000 2.94794 R22 2.87992 0.00000 0.00000 0.00000 0.00000 2.87992 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89995 R24 2.84716 -0.00000 0.00000 -0.00000 0.00000 2.84716 R25 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06547 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06364 -0.00000 -0.00000 -0.00000 -0.00000 2.06364 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58328 0.00000 0.00000 -0.00000 0.00000 2.58328 R30 2.04065 0.00000 0.00000 0.00000 0.00000 2.04065 R31 2.78595 -0.00000 0.00000 -0.00000 0.00000 2.78595 R32 2.71780 -0.00000 -0.00000 0.00000 -0.00000 2.71780 R33 2.64754 0.00000 0.00000 -0.00000 0.00000 2.64754 R34 2.64639 0.00000 0.00000 0.00000 0.00000 2.64639 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R37 2.64560 0.00000 0.00000 0.00000 0.00000 2.64560 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64379 0.00000 -0.00000 0.00000 -0.00000 2.64379 R40 2.62101 -0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63485 -0.00000 -0.00000 -0.00000 -0.00000 2.63485 R44 2.63593 0.00000 0.00000 0.00000 0.00000 2.63593 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61819 0.00000 -0.00000 0.00000 0.00000 2.61819 R48 2.62921 -0.00000 -0.00000 0.00000 -0.00000 2.62921 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61679 -0.00000 -0.00000 -0.00000 -0.00000 2.61679 R51 2.04770 -0.00000 -0.00000 0.00000 -0.00000 2.04770 A1 1.56240 -0.00000 -0.00000 0.00000 -0.00000 1.56240 A2 1.86896 0.00000 -0.00000 0.00000 -0.00000 1.86896 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11124 0.00000 -0.00000 -0.00000 -0.00000 2.11124 A5 2.25586 0.00000 0.00000 0.00000 0.00000 2.25587 A6 1.79072 0.00000 0.00000 0.00000 0.00000 1.79072 A7 1.78714 0.00000 0.00000 0.00000 0.00000 1.78714 A8 1.95447 -0.00000 0.00000 -0.00000 0.00000 1.95447 A9 2.00635 -0.00000 -0.00000 -0.00000 -0.00000 2.00635 A10 2.12421 -0.00000 -0.00000 -0.00000 -0.00000 2.12421 A11 2.15260 0.00000 0.00000 0.00000 0.00000 2.15260 A12 1.92655 0.00000 0.00000 -0.00000 0.00000 1.92655 A13 2.14315 -0.00000 -0.00000 -0.00000 -0.00000 2.14315 A14 2.21344 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A17 1.85948 0.00000 -0.00000 0.00000 -0.00000 1.85948 A18 1.93259 0.00000 0.00000 0.00000 0.00000 1.93260 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00000 1.91824 A20 1.90429 -0.00000 -0.00000 -0.00000 -0.00000 1.90428 A21 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A22 1.93153 0.00000 0.00000 0.00000 0.00000 1.93154 A23 1.86719 -0.00000 -0.00000 0.00000 -0.00000 1.86719 A24 1.91968 0.00000 -0.00000 -0.00000 -0.00000 1.91968 A25 1.90662 0.00000 -0.00000 0.00000 0.00000 1.90662 A26 1.92534 -0.00000 0.00000 -0.00000 -0.00000 1.92534 A27 1.93803 0.00000 0.00000 0.00000 0.00000 1.93803 A28 1.92744 -0.00000 0.00000 -0.00000 0.00000 1.92744 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91080 0.00000 -0.00000 0.00000 0.00000 1.91080 A31 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A32 1.88985 -0.00000 -0.00000 -0.00000 -0.00000 1.88985 A33 1.91752 -0.00000 -0.00000 -0.00000 -0.00000 1.91752 A34 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A35 1.92870 0.00000 0.00000 0.00000 0.00000 1.92870 A36 1.89990 0.00000 -0.00000 -0.00000 -0.00000 1.89990 A37 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A38 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A39 1.98788 0.00000 -0.00000 0.00000 -0.00000 1.98788 A40 2.13679 0.00000 -0.00000 0.00000 -0.00000 2.13679 A41 2.15833 -0.00000 0.00000 -0.00000 0.00000 2.15833 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10958 -0.00000 -0.00000 -0.00000 -0.00000 2.10957 A44 2.24737 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11068 -0.00000 -0.00000 -0.00000 -0.00000 2.11068 A49 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A50 2.08172 0.00000 -0.00000 0.00000 -0.00000 2.08172 A51 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A52 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A53 2.07965 -0.00000 -0.00000 -0.00000 -0.00000 2.07965 A54 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A55 2.10285 -0.00000 -0.00000 0.00000 -0.00000 2.10285 A56 2.09388 0.00000 0.00000 0.00000 0.00000 2.09389 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09143 -0.00000 0.00000 -0.00000 0.00000 2.09143 A59 2.10152 0.00000 -0.00000 0.00000 -0.00000 2.10152 A60 2.08672 -0.00000 0.00000 -0.00000 0.00000 2.08672 A61 2.09357 0.00000 0.00000 -0.00000 0.00000 2.09357 A62 2.10290 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A63 2.10470 -0.00000 0.00000 0.00000 0.00000 2.10470 A64 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A65 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A66 2.10649 -0.00000 -0.00000 0.00000 -0.00000 2.10649 A67 2.12957 0.00000 0.00000 -0.00000 0.00000 2.12957 A68 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 A69 2.08793 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09484 -0.00000 -0.00000 -0.00000 -0.00000 2.09484 A71 2.10040 -0.00000 -0.00000 0.00000 0.00000 2.10040 A72 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A73 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 A74 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A75 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 A76 2.09743 -0.00000 -0.00000 -0.00000 -0.00000 2.09743 A77 2.12332 -0.00000 -0.00000 0.00000 -0.00000 2.12332 A78 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A79 2.12379 0.00000 0.00000 0.00000 0.00000 2.12379 A80 2.08057 0.00000 0.00000 -0.00000 0.00000 2.08057 A81 2.07859 0.00000 0.00000 -0.00000 -0.00000 2.07859 A82 2.05541 -0.00000 -0.00000 0.00000 -0.00000 2.05541 A83 2.14911 0.00000 0.00000 0.00000 0.00000 2.14911 A84 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 A85 3.14205 -0.00000 -0.00000 0.00000 -0.00000 3.14205 D1 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D2 3.12098 -0.00000 -0.00001 0.00001 -0.00000 3.12098 D3 0.00719 0.00000 0.00000 -0.00000 -0.00000 0.00719 D4 -3.11246 0.00000 -0.00000 -0.00000 -0.00000 -3.11246 D5 1.23394 0.00000 -0.00000 0.00000 0.00000 1.23394 D6 -0.88610 -0.00000 -0.00000 0.00000 0.00000 -0.88610 D7 -2.98416 -0.00000 -0.00000 0.00000 -0.00000 -2.98416 D8 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D9 3.08453 -0.00000 -0.00000 -0.00000 -0.00000 3.08453 D10 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D11 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D12 -3.07901 0.00000 0.00000 0.00000 0.00001 -3.07900 D13 0.07113 -0.00000 0.00000 0.00000 0.00000 0.07114 D14 -1.57312 0.00000 -0.00001 -0.00000 -0.00002 -1.57313 D15 2.57188 -0.00000 -0.00001 -0.00000 -0.00002 2.57186 D16 0.51914 -0.00000 -0.00001 -0.00000 -0.00002 0.51912 D17 1.49140 0.00000 -0.00002 -0.00000 -0.00002 1.49138 D18 -0.64679 -0.00000 -0.00002 -0.00000 -0.00002 -0.64681 D19 -2.69952 -0.00000 -0.00002 -0.00000 -0.00002 -2.69955 D20 -0.00320 -0.00000 -0.00000 0.00000 -0.00000 -0.00320 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D23 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13585 D24 0.00516 -0.00000 -0.00000 -0.00000 -0.00000 0.00516 D25 3.13778 -0.00000 -0.00000 -0.00000 -0.00000 3.13778 D26 -0.00667 0.00000 0.00000 -0.00000 -0.00000 -0.00667 D27 -3.12768 0.00000 0.00001 -0.00000 0.00000 -3.12767 D28 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-0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.11076 -0.00000 -0.00000 0.00000 -0.00000 -3.11076 D102 0.02591 -0.00000 -0.00000 0.00000 -0.00000 0.02591 D103 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D104 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D105 -0.01974 -0.00000 -0.00000 -0.00000 -0.00000 -0.01974 D106 3.10919 0.00000 0.00000 -0.00000 -0.00000 3.10919 D107 -3.13054 -0.00000 -0.00000 -0.00000 -0.00000 -3.13054 D108 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D109 3.14037 0.00000 0.00000 -0.00000 0.00000 3.14037 D110 0.00096 -0.00000 -0.00000 0.00000 -0.00000 0.00096 D111 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D112 -3.13569 -0.00000 -0.00000 0.00000 0.00000 -3.13569 D113 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D114 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D115 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D116 3.13967 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D117 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D120 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.190720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946461 6.664009 2 9 0 -2.012778 10.802654 2.890073 3 9 0 2.348964 9.531828 -0.058567 4 8 0 1.107067 8.410624 4.440549 5 7 0 1.134681 11.169455 5.058027 6 7 0 2.181916 10.899829 5.863005 7 7 0 2.704236 12.552572 4.414243 8 7 0 -0.482836 7.355932 6.490468 9 7 0 3.712431 4.226421 12.040535 10 6 0 3.095902 11.753376 5.441946 11 6 0 1.464788 12.150848 4.199218 12 6 0 -0.086653 10.392499 5.137517 13 6 0 -0.045104 9.172600 4.181970 14 6 0 -1.330113 8.307390 4.365560 15 6 0 -1.303075 7.078796 3.446434 16 6 0 -1.462965 7.860289 5.798196 17 6 0 -2.194798 7.255401 8.035219 18 6 0 -0.875941 7.013130 7.769415 19 6 0 2.938039 4.699568 11.321380 20 6 0 0.107560 6.424902 8.696863 21 6 0 -0.142934 6.372937 10.074324 22 6 0 0.779631 5.805052 10.938665 23 6 0 1.975826 5.286824 10.428243 24 6 0 2.242479 5.340948 9.055924 25 6 0 1.310305 5.907917 8.199591 26 6 0 0.060297 9.664760 2.743495 27 6 0 1.174475 9.354223 1.964870 28 6 0 1.264590 9.844090 0.671030 29 6 0 0.284929 10.642504 0.103247 30 6 0 -0.831516 10.958389 0.871060 31 6 0 -0.921440 10.467678 2.162818 32 1 0 4.075771 11.805655 5.894800 33 1 0 0.778543 12.534876 3.456745 34 1 0 0.975837 7.977024 5.303242 35 1 0 -2.195577 8.927444 4.118264 36 1 0 -2.751355 7.050628 8.937675 37 1 0 -1.057027 6.793727 10.479164 38 1 0 0.584485 5.767942 12.004326 39 1 0 3.171564 4.938151 8.668736 40 1 0 1.505992 5.947388 7.134328 41 1 0 1.965199 8.737775 2.372424 42 1 0 0.398066 11.004589 -0.911451 43 1 0 -1.631129 11.579075 0.484344 44 1 0 -0.934578 11.038109 4.903023 45 1 0 -0.171758 10.052249 6.171081 46 1 0 -0.414874 6.478795 3.655036 47 1 0 -2.190700 6.464234 3.610632 48 1 0 -1.282641 7.385450 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827383 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661099 4.226016 4.800152 0.000000 5 N 5.455185 3.839409 5.507798 2.827223 0.000000 6 N 5.986287 5.142297 6.079831 3.061833 1.348105 7 N 7.641787 5.256950 5.408987 4.439298 2.188829 8 N 2.555538 5.213776 7.459455 2.800416 4.383059 9 N 9.343931 12.639454 13.281365 9.058436 10.178700 10 C 7.259345 5.789174 5.979033 4.016498 2.082005 11 C 6.584729 3.952841 5.076394 3.765034 1.345234 12 C 4.072773 2.988175 5.802782 2.416311 1.449703 13 C 4.022300 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882836 2.440518 3.840070 15 C 3.723098 3.831492 5.624925 2.927595 5.027263 16 C 1.734242 4.173366 7.185160 2.958232 4.271557 17 C 1.717015 6.252092 9.557053 5.015825 5.938765 18 C 2.539577 6.281789 8.832959 4.119061 5.354369 19 C 8.188858 11.525849 12.377437 8.029336 9.183743 20 C 3.984579 7.574916 9.556906 4.801908 6.066868 21 C 4.696788 8.644777 10.902460 6.119975 7.057063 22 C 6.071794 9.876912 11.717115 7.008689 7.967734 23 C 6.755483 10.156640 11.319562 6.809211 8.009500 24 C 6.293527 9.271201 10.032386 5.658070 7.154152 25 C 4.977554 7.949359 9.077925 4.520536 6.130583 26 C 5.240628 2.369373 3.620390 2.355542 2.962341 27 C 6.417444 3.621123 2.346331 2.650266 3.586679 28 C 7.575654 4.072363 1.343759 4.035953 4.584671 29 C 7.801424 3.615453 2.349474 4.946654 5.054660 30 C 6.868318 2.344365 3.607595 4.794837 4.630461 31 C 5.548496 1.353561 4.062746 3.678909 3.619719 32 H 8.064205 6.863296 6.602631 4.738596 3.123292 33 H 6.733522 3.333644 4.882821 4.252676 2.134318 34 H 4.167517 4.768583 5.749077 0.974407 3.205772 35 H 2.834132 2.249062 6.201939 3.358337 4.123153 36 H 2.452943 7.155185 10.634941 6.079568 6.864232 37 H 4.417861 8.635928 11.407969 6.615325 7.303377 38 H 6.771308 10.731435 12.759060 8.029170 8.816469 39 H 7.120640 9.729478 9.896684 5.847887 7.484334 40 H 4.918402 7.346363 8.080629 3.671937 5.631952 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833882 4.506055 2.588907 5.989595 6.017014 43 H 7.290981 2.556563 4.508561 5.760934 5.360603 44 H 4.095661 2.295631 6.137419 3.359446 2.079210 45 H 3.531170 3.836336 6.740430 2.706486 2.047882 46 H 4.207332 4.672710 5.545328 2.581724 5.135348 47 H 3.480916 4.401449 6.594066 3.918222 5.940725 48 H 4.619026 3.528776 4.881754 3.306451 5.218858 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478148 6.439969 0.000000 9 N 9.221644 11.335853 7.628718 0.000000 10 C 1.319547 1.359518 5.765785 10.028785 0.000000 11 C 2.201706 1.320549 5.659884 11.372541 2.088753 12 C 2.435184 3.602513 3.347861 10.005259 3.474669 13 C 3.281587 4.363144 2.970026 10.017025 4.256038 14 C 4.614914 5.856613 2.477576 10.049219 5.711659 15 C 5.708350 6.852548 3.164766 10.351324 6.721961 16 C 4.746383 6.426383 1.301641 8.885747 6.005523 17 C 6.095571 8.072919 2.308067 7.753233 7.412716 18 C 5.300124 7.400018 1.381214 6.860128 6.607767 19 C 8.295108 10.461017 6.488172 1.157901 9.184165 20 C 5.688468 7.914032 2.466488 5.385959 6.922233 21 C 6.605520 8.850468 3.731734 4.830875 7.803725 22 C 7.327037 9.581295 4.877038 3.508206 8.423870 23 C 7.238073 9.459908 5.082548 2.596100 8.242210 24 C 6.410894 8.588710 4.250773 3.508679 7.410021 25 C 5.580190 7.773245 2.869356 4.832234 6.705398 26 C 3.969635 4.256908 4.434578 11.373151 4.567150 27 C 4.312689 4.309180 5.217363 11.586828 4.640892 28 C 5.377051 4.839431 6.565843 12.915718 5.455339 29 C 6.069562 5.299630 7.224099 13.979010 6.134925 30 C 5.831270 5.253294 6.684087 13.810286 6.078619 31 C 4.848604 4.749866 5.348260 12.569620 5.342728 32 H 2.099577 2.151986 6.398105 9.764572 1.080719 33 H 3.230004 2.150677 6.133189 12.301202 3.149908 34 H 3.211035 4.971249 1.980653 8.182120 4.332984 35 H 5.108509 6.102239 3.321218 10.943791 6.143108 36 H 6.971879 8.971972 3.350852 7.706128 8.278066 37 H 6.975654 9.170314 4.068841 5.637079 8.198690 38 H 8.161119 10.398745 5.836396 3.487354 9.230247 39 H 6.662817 8.734902 4.893379 3.488284 7.540901 40 H 5.157500 7.243142 2.520712 5.648094 6.253117 41 H 4.111642 4.389519 4.986045 10.810989 4.449079 42 H 7.006165 6.006471 8.299222 14.989414 6.942958 43 H 6.628022 5.931879 7.431489 14.702404 6.852228 44 H 3.263927 3.971583 4.035155 10.905863 4.128779 45 H 2.520532 4.196359 2.732929 9.136612 3.755406 46 H 5.582471 6.869935 2.968781 9.613762 6.583298 47 H 6.623251 7.853282 3.464878 10.531762 7.699149 48 H 6.029796 6.830704 4.169735 11.309447 6.893071 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826960 3.914086 2.550984 1.534590 0.000000 16 C 5.434829 2.956826 2.518864 1.506650 2.483361 17 C 7.216154 4.762598 4.810859 3.914174 4.677960 18 C 6.679931 4.355457 4.268884 3.669825 4.344528 19 C 10.412360 8.932995 8.937468 8.922833 9.255407 20 C 7.406574 5.333712 5.287477 4.936684 5.475809 21 C 8.395588 6.366484 6.524379 6.143411 6.765582 22 C 9.282172 7.446370 7.594306 7.342916 7.879950 23 C 9.283143 7.636329 7.628849 7.537186 7.918839 24 C 8.400425 6.804185 6.608330 6.600205 6.859843 25 C 7.416269 5.607073 5.351315 5.237277 5.549164 26 C 3.205052 2.506499 1.523989 2.531164 3.006678 27 C 3.591338 3.568494 2.536906 3.623828 3.675711 28 C 4.220110 4.698523 3.806954 4.769013 4.684295 29 C 4.521520 5.054151 4.348048 5.121370 5.137963 30 C 4.215638 4.367803 3.843125 4.414513 4.680401 31 C 3.560067 3.090527 2.553853 3.112223 3.643876 32 H 3.132314 4.460523 5.181542 6.618159 7.567673 33 H 1.081516 2.857156 3.536841 4.810823 5.839695 34 H 4.344968 2.644025 1.931055 2.511134 3.073758 35 H 4.878028 2.762756 2.165340 1.093001 2.159957 36 H 8.138862 5.719260 5.868840 4.950112 5.679088 37 H 8.631108 6.513523 6.807179 6.304118 7.042805 38 H 10.121074 8.306023 8.554375 8.274372 8.861080 39 H 8.655211 7.268796 6.957627 7.080550 7.202582 40 H 6.862907 5.126674 4.639430 4.612936 4.771950 41 H 3.903416 3.820202 2.739498 3.875165 3.819335 42 H 5.345161 6.099149 5.430978 6.173195 6.107118 43 H 4.869488 5.044342 4.688180 5.085113 5.397602 44 H 2.736876 1.091228 2.188882 2.811075 4.234808 45 H 3.312196 1.091452 2.178620 2.765181 4.188675 46 H 6.000121 4.197923 2.769653 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787990 4.239839 2.811941 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024374 2.501949 3.721251 1.401016 22 C 5.973077 4.402355 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539872 4.939271 3.765082 2.455090 2.421107 25 C 4.155656 3.758786 2.487210 3.722256 1.400410 26 C 3.861042 6.236410 5.759129 10.320594 6.778017 27 C 4.886954 7.253012 6.586173 10.598125 7.418825 28 C 6.137007 8.538147 7.936201 11.945565 8.800203 29 C 6.574823 8.974279 8.560964 12.969348 9.574438 30 C 5.854367 8.178987 7.946971 12.751140 9.092720 31 C 4.506407 6.813608 6.585584 11.491124 7.752202 32 H 6.800944 8.037801 7.141564 9.013251 7.249191 33 H 5.688455 7.594474 7.199037 11.309641 8.077180 34 H 2.491257 4.247042 3.231128 7.128110 3.831404 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209845 6.601420 2.936480 37 H 4.818070 2.735056 2.724641 4.588614 2.160761 38 H 6.861925 5.068605 4.649495 2.673397 3.405637 39 H 6.185284 5.879526 4.636443 2.673570 3.405780 40 H 3.776128 4.027201 2.685655 4.597741 2.150616 41 H 4.925262 7.181243 6.338295 9.865969 6.985609 42 H 7.639989 10.041029 9.639102 13.994532 10.647894 43 H 6.488041 8.719380 8.630784 13.625207 9.850584 44 H 3.343511 5.070274 4.941670 9.816801 6.063081 45 H 2.571176 3.923017 3.505253 8.052802 4.428910 46 H 2.756838 4.791372 4.174472 8.554561 5.069109 47 H 2.695182 4.494767 4.396061 9.427282 5.581513 48 H 3.437663 5.711760 5.399379 10.229863 6.521324 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038561 9.087111 9.049361 7.956383 6.741319 27 C 8.739959 9.658235 9.424149 8.217667 7.125112 28 C 10.121857 11.044154 10.792486 9.567707 8.495575 29 C 10.855167 11.876529 11.753637 10.587206 9.434961 30 C 10.305367 11.424068 11.462441 10.392165 9.154345 31 C 8.942310 10.082123 10.176082 9.154707 7.887632 32 H 8.048623 8.503667 8.213223 7.426043 6.909644 33 H 9.089058 10.063283 10.127662 9.232905 8.166636 34 H 5.156353 6.042678 5.873908 4.757721 3.575180 35 H 6.798052 8.069638 8.394674 7.545846 6.169764 36 H 2.924910 4.245383 5.261087 5.279713 4.283414 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328022 9.131643 8.763868 7.502299 6.510980 42 H 11.934494 12.946275 12.797298 11.611514 10.479473 43 H 11.013007 12.183756 12.307870 11.286765 10.016941 44 H 7.009485 8.170212 8.489746 7.732912 6.498133 45 H 5.364092 6.455515 6.741278 6.028866 4.846324 46 H 6.425918 7.411614 7.280973 6.125831 4.894397 47 H 6.780929 7.934572 8.076264 7.110981 5.798713 48 H 7.825983 8.926873 8.916412 7.805824 6.523946 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535178 5.465473 6.248060 7.018938 7.073704 33 H 3.043381 3.535394 3.903432 3.882096 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969549 5.021424 4.065677 36 H 7.287450 8.326986 9.605658 10.008381 9.166605 37 H 8.326573 9.166730 10.530628 11.147806 10.474298 38 H 10.060962 10.677086 12.063214 12.864166 12.365088 39 H 8.193247 8.272356 9.574346 10.688307 10.633516 40 H 5.931973 6.199978 7.550946 8.542319 8.354795 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989527 4.916482 4.968053 4.034068 45 H 3.457216 4.471218 5.688320 6.113556 5.417249 46 H 3.347696 3.694696 4.801052 5.517373 5.290640 47 H 4.007778 4.731276 5.657183 5.990696 5.435997 48 H 2.667944 3.178257 3.939117 4.281680 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378871 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961648 4.921635 0.000000 35 H 2.796339 7.125306 4.721923 3.516439 0.000000 36 H 7.805351 8.858838 8.519257 5.287653 5.201735 37 H 9.092740 8.513603 9.254431 5.685323 6.805153 38 H 11.009569 9.271967 10.903678 7.066663 8.938746 39 H 9.468649 7.461563 9.518489 5.038106 8.088724 40 H 7.144324 6.516095 7.579499 2.784487 5.628410 41 H 3.371822 5.125772 4.123334 3.185478 4.516192 42 H 3.388289 7.777679 4.644102 6.937030 6.028229 43 H 2.134511 7.867216 3.944013 6.556891 4.533775 44 H 2.798981 5.164916 2.695703 3.630441 2.580866 45 H 4.098875 4.603506 3.799227 2.525208 3.094364 46 H 4.288882 7.318325 6.175733 2.625900 3.062902 47 H 4.442381 8.544991 6.759644 3.896206 2.514979 48 H 3.112239 7.776668 5.646721 3.726873 2.483867 36 37 38 39 40 36 H 0.000000 37 H 2.304980 0.000000 38 H 4.709295 2.464329 0.000000 39 H 6.294113 4.960019 4.302056 0.000000 40 H 4.753335 4.298055 4.959663 2.479334 0.000000 41 H 8.258018 8.867491 10.173485 7.452247 5.538308 42 H 11.070589 12.230894 13.938240 11.673643 9.567516 43 H 9.655078 11.096196 13.091531 11.582400 9.261734 44 H 5.956433 7.008789 8.972776 8.261385 6.070465 45 H 4.828881 5.473687 7.276946 6.600764 4.537905 46 H 5.804516 6.861506 8.438879 6.353999 4.009687 47 H 5.388467 6.969255 8.867952 7.527763 5.133136 48 H 6.710672 8.105676 9.918614 8.071433 5.681091 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483769 5.965332 4.505835 0.000000 45 H 4.552386 7.168955 6.066295 1.778141 0.000000 46 H 3.523185 6.480470 6.127432 4.755514 4.377118 47 H 4.896289 6.911279 6.020664 4.916142 4.848286 48 H 3.518227 5.184319 4.622881 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722541 0.0650681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8999155211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-121154.chk" B after Tr= -0.000014 -0.000012 0.000016 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000023 -0.000012 0.000017 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3059 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3130 1478. Error on total polarization charges = 0.01042 SCF Done: E(RM062X) = -1794.88222009 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 0.000000094 -0.000002903 -0.000001265 2 9 -0.000000969 -0.000001334 -0.000000319 3 9 0.000001153 0.000002992 0.000000898 4 8 0.000000460 0.000000882 0.000000127 5 7 -0.000002008 0.000000856 0.000000856 6 7 -0.000002077 0.000001309 0.000001098 7 7 -0.000002958 0.000002306 0.000001779 8 7 0.000000553 -0.000000890 -0.000000453 9 7 0.000001244 0.000001232 0.000000118 10 6 -0.000002748 0.000002292 0.000001819 11 6 -0.000002632 0.000001152 0.000001343 12 6 -0.000001518 -0.000000364 0.000000381 13 6 -0.000000112 0.000000125 0.000000016 14 6 0.000000548 -0.000001205 -0.000000644 15 6 0.000001975 -0.000000814 -0.000000909 16 6 0.000000525 -0.000001600 -0.000000755 17 6 0.000000113 -0.000002855 -0.000001261 18 6 0.000000482 -0.000001501 -0.000000804 19 6 0.000001154 0.000000738 0.000000011 20 6 0.000000628 -0.000000991 -0.000000608 21 6 0.000000254 -0.000001413 -0.000000699 22 6 0.000000434 -0.000001006 -0.000000524 23 6 0.000000891 0.000000201 -0.000000242 24 6 0.000001384 0.000000716 -0.000000029 25 6 0.000001140 0.000000042 -0.000000269 26 6 0.000000019 0.000000401 0.000000212 27 6 0.000000568 0.000001532 0.000000480 28 6 0.000000468 0.000001942 0.000000752 29 6 0.000000136 0.000001253 0.000000452 30 6 -0.000000410 0.000000131 0.000000183 31 6 -0.000000512 -0.000000200 0.000000079 32 1 -0.000002861 0.000003018 0.000002093 33 1 -0.000002624 0.000000849 0.000001115 34 1 0.000000479 0.000000557 0.000000130 35 1 0.000000076 -0.000001806 -0.000000820 36 1 -0.000000006 -0.000003421 -0.000001443 37 1 -0.000000314 -0.000002347 -0.000000892 38 1 0.000000019 -0.000001355 -0.000000592 39 1 0.000001833 0.000001573 0.000000132 40 1 0.000001552 0.000000566 -0.000000217 41 1 0.000000901 0.000002102 0.000000614 42 1 0.000000151 0.000001589 0.000000629 43 1 -0.000000797 -0.000000438 0.000000042 44 1 -0.000001895 -0.000000929 0.000000135 45 1 -0.000001470 -0.000000526 0.000000209 46 1 0.000002318 -0.000000201 -0.000000723 47 1 0.000002324 -0.000001654 -0.000001407 48 1 0.000002036 -0.000000604 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001285 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 0.000000040 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.36D-11 DEPred=-1.19D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00198 0.00262 0.00349 0.00423 0.00699 Eigenvalues --- 0.00774 0.01001 0.01274 0.01495 0.01642 Eigenvalues --- 0.01781 0.01838 0.01937 0.02100 0.02110 Eigenvalues --- 0.02152 0.02161 0.02197 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02246 Eigenvalues --- 0.02266 0.02269 0.02291 0.02310 0.02418 Eigenvalues --- 0.02490 0.02796 0.03040 0.03729 0.04342 Eigenvalues --- 0.04741 0.04988 0.05134 0.05341 0.05561 Eigenvalues --- 0.05661 0.05927 0.06062 0.06526 0.07087 Eigenvalues --- 0.07788 0.08333 0.08868 0.09353 0.12788 Eigenvalues --- 0.14729 0.15482 0.15901 0.15969 0.15980 Eigenvalues --- 0.15997 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16215 0.17608 0.17748 Eigenvalues --- 0.19100 0.19835 0.21853 0.21945 0.22026 Eigenvalues --- 0.22899 0.22941 0.23342 0.23679 0.24155 Eigenvalues --- 0.24635 0.24815 0.24887 0.24967 0.25103 Eigenvalues --- 0.25198 0.25757 0.25912 0.26228 0.26953 Eigenvalues --- 0.28756 0.29443 0.29964 0.30578 0.31229 Eigenvalues --- 0.33307 0.33772 0.34397 0.34535 0.34625 Eigenvalues --- 0.34644 0.34751 0.34992 0.35383 0.35488 Eigenvalues --- 0.35506 0.35530 0.35552 0.35585 0.35609 Eigenvalues --- 0.35831 0.36015 0.36215 0.36483 0.37981 Eigenvalues --- 0.38877 0.39227 0.40391 0.42549 0.42776 Eigenvalues --- 0.42972 0.43865 0.45821 0.46127 0.46490 Eigenvalues --- 0.46758 0.47049 0.47145 0.47490 0.47717 Eigenvalues --- 0.48077 0.49034 0.50397 0.50686 0.52916 Eigenvalues --- 0.53270 0.53672 0.54246 0.56027 0.60100 Eigenvalues --- 0.65005 0.67966 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.92978359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98114435D-03 Quartic linear search produced a step of -0.64091. Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27724 -0.00000 -0.00000 0.00000 -0.00000 3.27724 R2 3.24469 -0.00000 0.00000 -0.00000 0.00000 3.24469 R3 2.55786 -0.00000 -0.00000 0.00000 -0.00000 2.55786 R4 2.53934 0.00000 0.00000 -0.00000 0.00000 2.53934 R5 2.65570 -0.00000 0.00000 -0.00000 0.00000 2.65570 R6 1.84136 0.00000 -0.00000 0.00000 -0.00000 1.84136 R7 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R8 2.54212 -0.00000 -0.00000 0.00000 -0.00000 2.54212 R9 2.73954 -0.00000 0.00000 -0.00000 0.00000 2.73954 R10 2.49358 -0.00000 0.00000 0.00000 0.00000 2.49358 R11 2.56912 0.00000 -0.00000 -0.00000 -0.00000 2.56912 R12 2.49548 0.00000 0.00000 -0.00000 0.00000 2.49548 R13 2.45974 0.00000 0.00000 -0.00000 0.00000 2.45974 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18811 -0.00000 -0.00000 0.00000 -0.00000 2.18811 R16 2.04226 0.00000 0.00000 -0.00000 -0.00000 2.04226 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92935 -0.00000 -0.00000 0.00000 -0.00000 2.92935 R19 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 R20 2.06254 -0.00000 0.00000 0.00000 0.00000 2.06254 R21 2.94794 -0.00000 -0.00000 0.00000 0.00000 2.94794 R22 2.87992 -0.00000 -0.00000 0.00000 -0.00000 2.87992 R23 2.89995 -0.00000 -0.00000 0.00000 -0.00000 2.89995 R24 2.84716 0.00000 -0.00000 -0.00000 -0.00000 2.84716 R25 2.06547 0.00000 0.00000 -0.00000 0.00000 2.06547 R26 2.06354 0.00000 -0.00000 0.00000 -0.00000 2.06354 R27 2.06364 0.00000 0.00000 -0.00000 0.00000 2.06364 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58328 0.00000 -0.00000 0.00000 -0.00000 2.58328 R30 2.04065 0.00000 -0.00000 0.00000 0.00000 2.04065 R31 2.78595 0.00000 -0.00000 -0.00000 -0.00000 2.78595 R32 2.71780 -0.00000 0.00000 -0.00000 0.00000 2.71780 R33 2.64754 -0.00000 -0.00000 0.00000 -0.00000 2.64754 R34 2.64639 -0.00000 -0.00000 0.00000 -0.00000 2.64639 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04974 0.00000 0.00000 -0.00000 0.00000 2.04974 R37 2.64560 -0.00000 -0.00000 0.00000 -0.00000 2.64560 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64379 -0.00000 0.00000 0.00000 0.00000 2.64379 R40 2.62101 0.00000 0.00000 -0.00000 -0.00000 2.62101 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63485 0.00000 0.00000 -0.00000 0.00000 2.63485 R44 2.63593 0.00000 -0.00000 0.00000 0.00000 2.63593 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61819 -0.00000 -0.00000 0.00000 -0.00000 2.61819 R48 2.62921 -0.00000 0.00000 -0.00000 -0.00000 2.62921 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61679 0.00000 0.00000 -0.00000 0.00000 2.61679 R51 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56240 0.00000 0.00000 -0.00000 0.00000 1.56240 A2 1.86896 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D119 -3.14079 0.00000 -0.00000 0.00000 -0.00000 -3.14079 D120 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D121 3.13041 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.610593D-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) 1.7342 -DE/DX = 0.0 ! ! R2 R(1,17) 1.717 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3536 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3438 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4053 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3481 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3452 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4497 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3195 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3205 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3016 -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) 1.0915 -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) 1.4743 -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) 1.399 -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) 1.3847 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0836 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.519 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0833 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6632 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9652 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2516 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6008 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3954 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9826 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9557 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7084 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3347 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3833 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7936 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8211 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4311 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.012 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5403 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7295 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.907 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1075 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.5874 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6688 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.982 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.9894 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2413 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3141 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0409 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4339 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1187 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4808 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4276 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2803 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8656 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2536 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5063 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8561 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.8054 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5109 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8973 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4288 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6629 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3512 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8697 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7648 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2451 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4508 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2994 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9333 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7927 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.274 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6213 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.215 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1554 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5429 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4842 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9708 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.761 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8302 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.4084 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.56 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9527 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.487 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5905 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3827 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0254 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6931 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0156 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2675 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6298 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0256 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3439 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4927 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8165 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6907 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1689 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.174 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6571 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1078 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6843 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2079 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0945 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7666 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1352 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9914 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0261 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0177 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8189 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4122 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3308 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.6996 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.7697 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.9798 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3607 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7305 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4342 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9447 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4138 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.0757 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.1334 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.3573 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.7441 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.4506 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.0587 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.6719 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1833 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4295 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0652 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.671 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2956 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7816 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3822 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2025 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7199 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9747 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.2395 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.1168 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6684 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.7558 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.3669 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.8479 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.6274 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.2499 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.4648 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.8212 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.8221 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.8771 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0531 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.4098 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.891 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.3768 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.9799 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.6791 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.219 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.3951 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.3269 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8492 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.6557 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1682 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.0288 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0032 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.0424 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1701 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.8043 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7587 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3035 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7221 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2323 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.7182 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5597 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7204 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.0016 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5163 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7617 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7201 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9149 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8962 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2987 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.9293 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.1399 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.9138 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.017 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2766 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7794 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6546 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2895 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4732 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0806 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4588 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9875 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3981 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8678 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.557 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9126 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8397 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0581 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3673 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4143 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9678 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1664 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2507 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9478 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0113 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5621 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7891 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2382 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2337 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4842 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0265 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7445 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1312 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1433 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3668 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0923 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.93 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0551 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.213 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6619 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9471 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0151 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0726 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8896 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0078 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9383 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9538 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0232 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3591 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0757 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5731 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963144 7.946461 6.664009 2 9 0 -2.012778 10.802654 2.890073 3 9 0 2.348964 9.531828 -0.058567 4 8 0 1.107067 8.410624 4.440549 5 7 0 1.134681 11.169455 5.058027 6 7 0 2.181916 10.899829 5.863005 7 7 0 2.704236 12.552572 4.414243 8 7 0 -0.482836 7.355932 6.490468 9 7 0 3.712431 4.226421 12.040535 10 6 0 3.095902 11.753376 5.441946 11 6 0 1.464788 12.150848 4.199218 12 6 0 -0.086653 10.392499 5.137517 13 6 0 -0.045104 9.172600 4.181970 14 6 0 -1.330113 8.307390 4.365560 15 6 0 -1.303075 7.078796 3.446434 16 6 0 -1.462965 7.860289 5.798196 17 6 0 -2.194798 7.255401 8.035219 18 6 0 -0.875941 7.013130 7.769415 19 6 0 2.938039 4.699568 11.321380 20 6 0 0.107560 6.424902 8.696863 21 6 0 -0.142934 6.372937 10.074324 22 6 0 0.779631 5.805052 10.938665 23 6 0 1.975826 5.286824 10.428243 24 6 0 2.242479 5.340948 9.055924 25 6 0 1.310305 5.907917 8.199591 26 6 0 0.060297 9.664760 2.743495 27 6 0 1.174475 9.354223 1.964870 28 6 0 1.264590 9.844090 0.671030 29 6 0 0.284929 10.642504 0.103247 30 6 0 -0.831516 10.958389 0.871060 31 6 0 -0.921440 10.467678 2.162818 32 1 0 4.075771 11.805655 5.894800 33 1 0 0.778543 12.534876 3.456745 34 1 0 0.975837 7.977024 5.303242 35 1 0 -2.195577 8.927444 4.118264 36 1 0 -2.751355 7.050628 8.937675 37 1 0 -1.057027 6.793727 10.479164 38 1 0 0.584485 5.767942 12.004326 39 1 0 3.171564 4.938151 8.668736 40 1 0 1.505992 5.947388 7.134328 41 1 0 1.965199 8.737775 2.372424 42 1 0 0.398066 11.004589 -0.911451 43 1 0 -1.631129 11.579075 0.484344 44 1 0 -0.934578 11.038109 4.903023 45 1 0 -0.171758 10.052249 6.171081 46 1 0 -0.414874 6.478795 3.655036 47 1 0 -2.190700 6.464234 3.610632 48 1 0 -1.282641 7.385450 2.398264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827383 0.000000 3 F 8.713490 5.416112 0.000000 4 O 4.661099 4.226016 4.800152 0.000000 5 N 5.455185 3.839409 5.507798 2.827223 0.000000 6 N 5.986287 5.142297 6.079831 3.061833 1.348105 7 N 7.641787 5.256950 5.408987 4.439298 2.188829 8 N 2.555538 5.213776 7.459455 2.800416 4.383059 9 N 9.343931 12.639454 13.281365 9.058436 10.178700 10 C 7.259345 5.789174 5.979033 4.016498 2.082005 11 C 6.584729 3.952841 5.076394 3.765034 1.345234 12 C 4.072773 2.988175 5.802782 2.416311 1.449703 13 C 4.022300 2.863182 4.882905 1.405336 2.479273 14 C 2.842521 2.978160 5.882836 2.440518 3.840070 15 C 3.723098 3.831492 5.624925 2.927595 5.027263 16 C 1.734242 4.173366 7.185160 2.958232 4.271557 17 C 1.717015 6.252092 9.557053 5.015825 5.938765 18 C 2.539577 6.281789 8.832959 4.119061 5.354369 19 C 8.188858 11.525849 12.377437 8.029336 9.183743 20 C 3.984579 7.574916 9.556906 4.801908 6.066868 21 C 4.696788 8.644777 10.902460 6.119975 7.057063 22 C 6.071794 9.876912 11.717115 7.008689 7.967734 23 C 6.755483 10.156640 11.319562 6.809211 8.009500 24 C 6.293527 9.271201 10.032386 5.658070 7.154152 25 C 4.977554 7.949359 9.077925 4.520536 6.130583 26 C 5.240628 2.369373 3.620390 2.355542 2.962341 27 C 6.417444 3.621123 2.346331 2.650266 3.586679 28 C 7.575654 4.072363 1.343759 4.035953 4.584671 29 C 7.801424 3.615453 2.349474 4.946654 5.054660 30 C 6.868318 2.344365 3.607595 4.794837 4.630461 31 C 5.548496 1.353561 4.062746 3.678909 3.619719 32 H 8.064205 6.863296 6.602631 4.738596 3.123292 33 H 6.733522 3.333644 4.882821 4.252676 2.134318 34 H 4.167517 4.768583 5.749077 0.974407 3.205772 35 H 2.834132 2.249062 6.201939 3.358337 4.123153 36 H 2.452943 7.155185 10.634941 6.079568 6.864232 37 H 4.417861 8.635928 11.407969 6.615325 7.303377 38 H 6.771308 10.731435 12.759060 8.029170 8.816469 39 H 7.120640 9.729478 9.896684 5.847887 7.484334 40 H 4.918402 7.346363 8.080629 3.671937 5.631952 41 H 6.582738 4.511761 2.586023 2.262865 3.716892 42 H 8.833882 4.506055 2.588907 5.989595 6.017014 43 H 7.290981 2.556563 4.508561 5.760934 5.360603 44 H 4.095661 2.295631 6.137419 3.359446 2.079210 45 H 3.531170 3.836336 6.740430 2.706486 2.047882 46 H 4.207332 4.672710 5.545328 2.581724 5.135348 47 H 3.480916 4.401449 6.594066 3.918222 5.940725 48 H 4.619026 3.528776 4.881754 3.306451 5.218858 6 7 8 9 10 6 N 0.000000 7 N 2.259046 0.000000 8 N 4.478148 6.439969 0.000000 9 N 9.221644 11.335853 7.628718 0.000000 10 C 1.319547 1.359518 5.765785 10.028785 0.000000 11 C 2.201706 1.320549 5.659884 11.372541 2.088753 12 C 2.435184 3.602513 3.347861 10.005259 3.474669 13 C 3.281587 4.363144 2.970026 10.017025 4.256038 14 C 4.614914 5.856613 2.477576 10.049219 5.711659 15 C 5.708350 6.852548 3.164766 10.351324 6.721961 16 C 4.746383 6.426383 1.301641 8.885747 6.005523 17 C 6.095571 8.072919 2.308067 7.753233 7.412716 18 C 5.300124 7.400018 1.381214 6.860128 6.607767 19 C 8.295108 10.461017 6.488172 1.157901 9.184165 20 C 5.688468 7.914032 2.466488 5.385959 6.922233 21 C 6.605520 8.850468 3.731734 4.830875 7.803725 22 C 7.327037 9.581295 4.877038 3.508206 8.423870 23 C 7.238073 9.459908 5.082548 2.596100 8.242210 24 C 6.410894 8.588710 4.250773 3.508679 7.410021 25 C 5.580190 7.773245 2.869356 4.832234 6.705398 26 C 3.969635 4.256908 4.434578 11.373151 4.567150 27 C 4.312689 4.309180 5.217363 11.586828 4.640892 28 C 5.377051 4.839431 6.565843 12.915718 5.455339 29 C 6.069562 5.299630 7.224099 13.979010 6.134925 30 C 5.831270 5.253294 6.684087 13.810286 6.078619 31 C 4.848604 4.749866 5.348260 12.569620 5.342728 32 H 2.099577 2.151986 6.398105 9.764572 1.080719 33 H 3.230004 2.150677 6.133189 12.301202 3.149908 34 H 3.211035 4.971249 1.980653 8.182120 4.332984 35 H 5.108509 6.102239 3.321218 10.943791 6.143108 36 H 6.971879 8.971972 3.350852 7.706128 8.278066 37 H 6.975654 9.170314 4.068841 5.637079 8.198690 38 H 8.161119 10.398745 5.836396 3.487354 9.230247 39 H 6.662817 8.734902 4.893379 3.488284 7.540901 40 H 5.157500 7.243142 2.520712 5.648094 6.253117 41 H 4.111642 4.389519 4.986045 10.810989 4.449079 42 H 7.006165 6.006471 8.299222 14.989414 6.942958 43 H 6.628022 5.931879 7.431489 14.702404 6.852228 44 H 3.263927 3.971583 4.035155 10.905863 4.128779 45 H 2.520532 4.196359 2.732929 9.136612 3.755406 46 H 5.582471 6.869935 2.968781 9.613762 6.583298 47 H 6.623251 7.853282 3.464878 10.531762 7.699149 48 H 6.029796 6.830704 4.169735 11.309447 6.893071 11 12 13 14 15 11 C 0.000000 12 C 2.525701 0.000000 13 C 3.339166 1.550144 0.000000 14 C 4.755136 2.547507 1.559982 0.000000 15 C 5.826960 3.914086 2.550984 1.534590 0.000000 16 C 5.434829 2.956826 2.518864 1.506650 2.483361 17 C 7.216154 4.762598 4.810859 3.914174 4.677960 18 C 6.679931 4.355457 4.268884 3.669825 4.344528 19 C 10.412360 8.932995 8.937468 8.922833 9.255407 20 C 7.406574 5.333712 5.287477 4.936684 5.475809 21 C 8.395588 6.366484 6.524379 6.143411 6.765582 22 C 9.282172 7.446370 7.594306 7.342916 7.879950 23 C 9.283143 7.636329 7.628849 7.537186 7.918839 24 C 8.400425 6.804185 6.608330 6.600205 6.859843 25 C 7.416269 5.607073 5.351315 5.237277 5.549164 26 C 3.205052 2.506499 1.523989 2.531164 3.006678 27 C 3.591338 3.568494 2.536906 3.623828 3.675711 28 C 4.220110 4.698523 3.806954 4.769013 4.684295 29 C 4.521520 5.054151 4.348048 5.121370 5.137963 30 C 4.215638 4.367803 3.843125 4.414513 4.680401 31 C 3.560067 3.090527 2.553853 3.112223 3.643876 32 H 3.132314 4.460523 5.181542 6.618159 7.567673 33 H 1.081516 2.857156 3.536841 4.810823 5.839695 34 H 4.344968 2.644025 1.931055 2.511134 3.073758 35 H 4.878028 2.762756 2.165340 1.093001 2.159957 36 H 8.138862 5.719260 5.868840 4.950112 5.679088 37 H 8.631108 6.513523 6.807179 6.304118 7.042805 38 H 10.121074 8.306023 8.554375 8.274372 8.861080 39 H 8.655211 7.268796 6.957627 7.080550 7.202582 40 H 6.862907 5.126674 4.639430 4.612936 4.771950 41 H 3.903416 3.820202 2.739498 3.875165 3.819335 42 H 5.345161 6.099149 5.430978 6.173195 6.107118 43 H 4.869488 5.044342 4.688180 5.085113 5.397602 44 H 2.736876 1.091228 2.188882 2.811075 4.234808 45 H 3.312196 1.091452 2.178620 2.765181 4.188675 46 H 6.000121 4.197923 2.769653 2.164778 1.091979 47 H 6.785765 4.710590 3.502179 2.169735 1.092029 48 H 5.787990 4.239839 2.811941 2.173127 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430173 0.000000 18 C 2.224406 1.367015 0.000000 19 C 7.737219 6.608869 5.702233 0.000000 20 C 3.595713 2.535420 1.474261 4.228059 0.000000 21 C 4.715927 3.024374 2.501949 3.721251 1.401016 22 C 5.973077 4.402355 3.774190 2.455055 2.421067 23 C 6.315484 5.195763 4.264044 1.438200 2.789859 24 C 5.539872 4.939271 3.765082 2.455090 2.421107 25 C 4.155656 3.758786 2.487210 3.722256 1.400410 26 C 3.861042 6.236410 5.759129 10.320594 6.778017 27 C 4.886954 7.253012 6.586173 10.598125 7.418825 28 C 6.137007 8.538147 7.936201 11.945565 8.800203 29 C 6.574823 8.974279 8.560964 12.969348 9.574438 30 C 5.854367 8.178987 7.946971 12.751140 9.092720 31 C 4.506407 6.813608 6.585584 11.491124 7.752202 32 H 6.800944 8.037801 7.141564 9.013251 7.249191 33 H 5.688455 7.594474 7.199037 11.309641 8.077180 34 H 2.491257 4.247042 3.231128 7.128110 3.831404 35 H 2.120782 4.258905 4.328620 9.803767 5.703572 36 H 3.488814 1.079868 2.209845 6.601420 2.936480 37 H 4.818070 2.735056 2.724641 4.588614 2.160761 38 H 6.861925 5.068605 4.649495 2.673397 3.405637 39 H 6.185284 5.879526 4.636443 2.673570 3.405780 40 H 3.776128 4.027201 2.685655 4.597741 2.150616 41 H 4.925262 7.181243 6.338295 9.865969 6.985609 42 H 7.639989 10.041029 9.639102 13.994532 10.647894 43 H 6.488041 8.719380 8.630784 13.625207 9.850584 44 H 3.343511 5.070274 4.941670 9.816801 6.063081 45 H 2.571176 3.923017 3.505253 8.052802 4.428910 46 H 2.756838 4.791372 4.174472 8.554561 5.069109 47 H 2.695182 4.494767 4.396061 9.427282 5.581513 48 H 3.437663 5.711760 5.399379 10.229863 6.521324 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407082 1.399990 0.000000 24 C 2.791476 2.428998 1.399033 0.000000 25 C 2.417182 2.791902 2.407398 1.386978 0.000000 26 C 8.038561 9.087111 9.049361 7.956383 6.741319 27 C 8.739959 9.658235 9.424149 8.217667 7.125112 28 C 10.121857 11.044154 10.792486 9.567707 8.495575 29 C 10.855167 11.876529 11.753637 10.587206 9.434961 30 C 10.305367 11.424068 11.462441 10.392165 9.154345 31 C 8.942310 10.082123 10.176082 9.154707 7.887632 32 H 8.048623 8.503667 8.213223 7.426043 6.909644 33 H 9.089058 10.063283 10.127662 9.232905 8.166636 34 H 5.156353 6.042678 5.873908 4.757721 3.575180 35 H 6.798052 8.069638 8.394674 7.545846 6.169764 36 H 2.924910 4.245383 5.261087 5.279713 4.283414 37 H 1.084677 2.135867 3.386966 3.875941 3.403729 38 H 2.149433 1.084017 2.156696 3.409449 3.875876 39 H 3.875589 3.409610 2.155743 1.084139 2.150541 40 H 3.397591 3.875672 3.392192 2.145394 1.083807 41 H 8.328022 9.131643 8.763868 7.502299 6.510980 42 H 11.934494 12.946275 12.797298 11.611514 10.479473 43 H 11.013007 12.183756 12.307870 11.286765 10.016941 44 H 7.009485 8.170212 8.489746 7.732912 6.498133 45 H 5.364092 6.455515 6.741278 6.028866 4.846324 46 H 6.425918 7.411614 7.280973 6.125831 4.894397 47 H 6.780929 7.934572 8.076264 7.110981 5.798713 48 H 7.825983 8.926873 8.916412 7.805824 6.523946 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403662 1.386403 0.000000 29 C 2.824420 2.432406 1.385488 0.000000 30 C 2.444344 2.791732 2.382296 1.391319 0.000000 31 C 1.394873 2.381559 2.719011 2.393266 1.384746 32 H 5.535178 5.465473 6.248060 7.018938 7.073704 33 H 3.043381 3.535394 3.903432 3.882096 3.429776 34 H 3.199839 3.616747 5.002669 5.884053 5.639086 35 H 2.742734 4.022001 4.969549 5.021424 4.065677 36 H 7.287450 8.326986 9.605658 10.008381 9.166605 37 H 8.326573 9.166730 10.530628 11.147806 10.474298 38 H 10.060962 10.677086 12.063214 12.864166 12.365088 39 H 8.193247 8.272356 9.574346 10.688307 10.633516 40 H 5.931973 6.199978 7.550946 8.542319 8.354795 41 H 2.150732 1.082291 2.146982 3.405946 3.873866 42 H 3.907411 3.405840 2.145196 1.083291 2.165953 43 H 3.410174 3.874705 3.380860 2.166490 1.083597 44 H 2.745802 3.989527 4.916482 4.968053 4.034068 45 H 3.457216 4.471218 5.688320 6.113556 5.417249 46 H 3.347696 3.694696 4.801052 5.517373 5.290640 47 H 4.007778 4.731276 5.657183 5.990696 5.435997 48 H 2.667944 3.178257 3.939117 4.281680 3.911747 31 32 33 34 35 31 C 0.000000 32 H 6.378871 0.000000 33 H 2.972793 4.165044 0.000000 34 H 4.434555 4.961648 4.921635 0.000000 35 H 2.796339 7.125306 4.721923 3.516439 0.000000 36 H 7.805351 8.858838 8.519257 5.287653 5.201735 37 H 9.092740 8.513603 9.254431 5.685323 6.805153 38 H 11.009569 9.271967 10.903678 7.066663 8.938746 39 H 9.468649 7.461563 9.518489 5.038106 8.088724 40 H 7.144324 6.516095 7.579499 2.784487 5.628410 41 H 3.371822 5.125772 4.123334 3.185478 4.516192 42 H 3.388289 7.777679 4.644102 6.937030 6.028229 43 H 2.134511 7.867216 3.944013 6.556891 4.533775 44 H 2.798981 5.164916 2.695703 3.630441 2.580866 45 H 4.098875 4.603506 3.799227 2.525208 3.094364 46 H 4.288882 7.318325 6.175733 2.625900 3.062902 47 H 4.442381 8.544991 6.759644 3.896206 2.514979 48 H 3.112239 7.776668 5.646721 3.726873 2.483867 36 37 38 39 40 36 H 0.000000 37 H 2.304980 0.000000 38 H 4.709295 2.464329 0.000000 39 H 6.294113 4.960019 4.302056 0.000000 40 H 4.753335 4.298055 4.959663 2.479334 0.000000 41 H 8.258018 8.867491 10.173485 7.452247 5.538308 42 H 11.070589 12.230894 13.938240 11.673643 9.567516 43 H 9.655078 11.096196 13.091531 11.582400 9.261734 44 H 5.956433 7.008789 8.972776 8.261385 6.070465 45 H 4.828881 5.473687 7.276946 6.600764 4.537905 46 H 5.804516 6.861506 8.438879 6.353999 4.009687 47 H 5.388467 6.969255 8.867952 7.527763 5.133136 48 H 6.710672 8.105676 9.918614 8.071433 5.681091 41 42 43 44 45 41 H 0.000000 42 H 4.286980 0.000000 43 H 4.956956 2.529014 0.000000 44 H 4.483769 5.965332 4.505835 0.000000 45 H 4.552386 7.168955 6.066295 1.778141 0.000000 46 H 3.523185 6.480470 6.127432 4.755514 4.377118 47 H 4.896289 6.911279 6.020664 4.916142 4.848286 48 H 3.518227 5.184319 4.622881 4.442622 4.751845 46 47 48 46 H 0.000000 47 H 1.776441 0.000000 48 H 1.776096 1.772863 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359449 0.0722541 0.0650681 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97409 -25.28208 -25.26909 -19.64527 -14.85480 Alpha occ. eigenvalues -- -14.79059 -14.78632 -14.77469 -14.75641 -10.64752 Alpha occ. eigenvalues -- -10.64320 -10.63711 -10.63707 -10.61857 -10.60654 Alpha occ. eigenvalues -- -10.60228 -10.60220 -10.60162 -10.59636 -10.59559 Alpha occ. eigenvalues -- -10.58822 -10.58261 -10.58213 -10.58034 -10.57978 Alpha occ. eigenvalues -- -10.57365 -10.57297 -10.57102 -10.57023 -10.56827 Alpha occ. eigenvalues -- -10.54617 -8.32035 -6.24003 -6.23778 -6.23598 Alpha occ. eigenvalues -- -1.37825 -1.36873 -1.20310 -1.16313 -1.09756 Alpha occ. eigenvalues -- -1.02572 -1.01520 -0.98834 -0.98747 -0.95164 Alpha occ. eigenvalues -- -0.93040 -0.91190 -0.90169 -0.87727 -0.86640 Alpha occ. eigenvalues -- -0.85876 -0.83952 -0.82675 -0.76749 -0.74887 Alpha occ. eigenvalues -- -0.73287 -0.72497 -0.71511 -0.71231 -0.69374 Alpha occ. eigenvalues -- -0.68011 -0.67414 -0.64385 -0.64085 -0.62880 Alpha occ. eigenvalues -- -0.62089 -0.61814 -0.60280 -0.59697 -0.58138 Alpha occ. eigenvalues -- -0.57572 -0.56871 -0.56247 -0.55305 -0.54375 Alpha occ. eigenvalues -- -0.53662 -0.53325 -0.52981 -0.52301 -0.51656 Alpha occ. eigenvalues -- -0.50761 -0.50684 -0.50447 -0.49489 -0.49306 Alpha occ. eigenvalues -- -0.48570 -0.47850 -0.47405 -0.47052 -0.46437 Alpha occ. eigenvalues -- -0.45454 -0.45074 -0.44432 -0.43850 -0.43352 Alpha occ. eigenvalues -- -0.43020 -0.42474 -0.42192 -0.41284 -0.40924 Alpha occ. eigenvalues -- -0.40541 -0.40262 -0.37283 -0.35891 -0.35520 Alpha occ. eigenvalues -- -0.35400 -0.35044 -0.34471 -0.32786 -0.32280 Alpha occ. eigenvalues -- -0.31926 -0.30007 -0.28397 Alpha virt. eigenvalues -- -0.03510 -0.00037 0.00904 0.01704 0.02994 Alpha virt. eigenvalues -- 0.04758 0.05067 0.07430 0.07738 0.09830 Alpha virt. eigenvalues -- 0.11783 0.12648 0.13643 0.14259 0.14650 Alpha virt. eigenvalues -- 0.15555 0.16406 0.16921 0.17236 0.17903 Alpha virt. eigenvalues -- 0.18835 0.19115 0.19735 0.19916 0.20710 Alpha virt. eigenvalues -- 0.20994 0.21217 0.21869 0.21999 0.22354 Alpha virt. eigenvalues -- 0.22586 0.23270 0.23782 0.24362 0.25182 Alpha virt. eigenvalues -- 0.26180 0.26773 0.27132 0.27948 0.28500 Alpha virt. eigenvalues -- 0.28832 0.29859 0.30404 0.31036 0.32175 Alpha virt. eigenvalues -- 0.32648 0.33358 0.34114 0.34358 0.35824 Alpha virt. eigenvalues -- 0.36512 0.36736 0.37991 0.38803 0.40217 Alpha virt. eigenvalues -- 0.40752 0.42573 0.43204 0.43955 0.44664 Alpha virt. eigenvalues -- 0.47730 0.47845 0.48908 0.50315 0.51869 Alpha virt. eigenvalues -- 0.52937 0.53433 0.54009 0.54574 0.55417 Alpha virt. eigenvalues -- 0.55913 0.56814 0.57074 0.57179 0.57881 Alpha virt. eigenvalues -- 0.58368 0.58954 0.59228 0.60153 0.60712 Alpha virt. eigenvalues -- 0.60792 0.61630 0.61885 0.62288 0.62787 Alpha virt. eigenvalues -- 0.62793 0.63158 0.63356 0.63937 0.64262 Alpha virt. eigenvalues -- 0.64639 0.64988 0.65311 0.66231 0.66878 Alpha virt. eigenvalues -- 0.67812 0.68187 0.69474 0.69777 0.69927 Alpha virt. eigenvalues -- 0.70276 0.71054 0.71634 0.72494 0.73447 Alpha virt. eigenvalues -- 0.74373 0.74620 0.75027 0.75951 0.77201 Alpha virt. eigenvalues -- 0.77279 0.78059 0.78512 0.79778 0.81136 Alpha virt. eigenvalues -- 0.81299 0.81923 0.82574 0.82939 0.83279 Alpha virt. eigenvalues -- 0.83693 0.83965 0.84343 0.85097 0.85740 Alpha virt. eigenvalues -- 0.86449 0.86866 0.87088 0.87516 0.88474 Alpha virt. eigenvalues -- 0.88854 0.89042 0.89476 0.89992 0.90722 Alpha virt. eigenvalues -- 0.91282 0.91606 0.92164 0.92659 0.92864 Alpha virt. eigenvalues -- 0.93439 0.94037 0.94644 0.95261 0.95981 Alpha virt. eigenvalues -- 0.96775 0.96997 0.97926 0.98660 0.98958 Alpha virt. eigenvalues -- 0.99848 1.00517 1.00621 1.02224 1.03362 Alpha virt. eigenvalues -- 1.04291 1.04860 1.05734 1.06127 1.06544 Alpha virt. eigenvalues -- 1.07865 1.09674 1.10477 1.13197 1.14266 Alpha virt. eigenvalues -- 1.14406 1.14867 1.15609 1.16433 1.17198 Alpha virt. eigenvalues -- 1.17940 1.19417 1.20096 1.21480 1.21738 Alpha virt. eigenvalues -- 1.23179 1.24002 1.24953 1.25368 1.27018 Alpha virt. eigenvalues -- 1.28303 1.29043 1.29436 1.30817 1.31354 Alpha virt. eigenvalues -- 1.32230 1.32712 1.34619 1.35244 1.36505 Alpha virt. eigenvalues -- 1.37338 1.38264 1.38959 1.40146 1.40756 Alpha virt. eigenvalues -- 1.41671 1.41888 1.42571 1.43220 1.43479 Alpha virt. eigenvalues -- 1.43730 1.44153 1.44852 1.45110 1.46702 Alpha virt. eigenvalues -- 1.47138 1.47680 1.48872 1.49913 1.51137 Alpha virt. eigenvalues -- 1.51271 1.52523 1.54472 1.54849 1.55569 Alpha virt. eigenvalues -- 1.55821 1.56422 1.56783 1.58222 1.59171 Alpha virt. eigenvalues -- 1.59425 1.61544 1.63283 1.63907 1.66533 Alpha virt. eigenvalues -- 1.68059 1.70452 1.70652 1.71763 1.73568 Alpha virt. eigenvalues -- 1.74164 1.77185 1.79547 1.79644 1.79958 Alpha virt. eigenvalues -- 1.80595 1.81495 1.81942 1.83348 1.84165 Alpha virt. eigenvalues -- 1.84604 1.85167 1.86175 1.87281 1.87813 Alpha virt. eigenvalues -- 1.87878 1.89131 1.89458 1.90012 1.90440 Alpha virt. eigenvalues -- 1.91437 1.91775 1.92717 1.94319 1.94916 Alpha virt. eigenvalues -- 1.96232 1.96561 1.96990 1.97723 1.97791 Alpha virt. eigenvalues -- 1.98190 1.98621 1.99334 1.99867 2.00557 Alpha virt. eigenvalues -- 2.00935 2.00942 2.01782 2.02256 2.02909 Alpha virt. eigenvalues -- 2.04641 2.05253 2.05739 2.06970 2.08794 Alpha virt. eigenvalues -- 2.09358 2.09797 2.10587 2.11122 2.11729 Alpha virt. eigenvalues -- 2.13087 2.13786 2.14049 2.14956 2.15256 Alpha virt. eigenvalues -- 2.15782 2.17380 2.18649 2.19079 2.20409 Alpha virt. eigenvalues -- 2.20657 2.22094 2.24162 2.25699 2.26270 Alpha virt. eigenvalues -- 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-0.000000 -0.000012 0.000728 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 0.005602 -0.009180 0.005800 -0.001869 0.000064 0.007768 27 C 0.000232 -0.000183 -0.000080 0.000458 0.000015 0.000081 28 C 0.002612 0.000010 0.000000 0.000001 0.000001 -0.000092 29 C -0.026839 -0.000013 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.367459 0.000295 -0.000001 0.000004 -0.000000 -0.000065 31 C -0.027064 0.000604 0.000069 0.000053 0.000056 0.001248 32 H 0.000000 0.000004 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000702 -0.000072 -0.000000 0.000000 0.000000 34 H -0.000000 0.000056 0.002779 0.000173 -0.000050 -0.000035 35 H 0.000005 0.000819 0.000108 0.004636 -0.003314 -0.003215 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 0.000040 0.000002 -0.000002 42 H -0.004454 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508793 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.519412 -0.018327 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018327 0.519561 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.550544 -0.026165 -0.025141 47 H -0.000000 -0.000001 -0.000002 -0.026165 0.551130 -0.025039 48 H -0.000001 -0.000006 -0.000002 -0.025141 -0.025039 0.550634 Mulliken charges: 1 1 S 0.327696 2 F -0.302397 3 F -0.310134 4 O -0.614757 5 N -0.297704 6 N -0.292184 7 N -0.529581 8 N -0.532795 9 N -0.517521 10 C 0.190998 11 C 0.277502 12 C -0.090680 13 C 0.262526 14 C -0.153198 15 C -0.341032 16 C 0.063609 17 C -0.384827 18 C 0.252353 19 C 0.261536 20 C 0.068987 21 C -0.152534 22 C -0.110690 23 C 0.040489 24 C -0.106998 25 C -0.143532 26 C -0.037887 27 C -0.175023 28 C 0.345147 29 C -0.176264 30 C -0.170554 31 C 0.307593 32 H 0.163075 33 H 0.183934 34 H 0.362969 35 H 0.156987 36 H 0.207203 37 H 0.158963 38 H 0.174375 39 H 0.173842 40 H 0.164328 41 H 0.176794 42 H 0.171799 43 H 0.173989 44 H 0.176059 45 H 0.172110 46 H 0.142440 47 H 0.141851 48 H 0.141139 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.327696 2 F -0.302397 3 F -0.310134 4 O -0.251788 5 N -0.297704 6 N -0.292184 7 N -0.529581 8 N -0.532795 9 N -0.517521 10 C 0.354074 11 C 0.461436 12 C 0.257489 13 C 0.262526 14 C 0.003789 15 C 0.084398 16 C 0.063609 17 C -0.177624 18 C 0.252353 19 C 0.261536 20 C 0.068987 21 C 0.006429 22 C 0.063685 23 C 0.040489 24 C 0.066844 25 C 0.020796 26 C -0.037887 27 C 0.001771 28 C 0.345147 29 C -0.004465 30 C 0.003435 31 C 0.307593 Electronic spatial extent (au): = 99944.5332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0980 Y= 0.6579 Z= -2.7987 Tot= 11.4644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3283 YY= -193.8639 ZZ= -227.0390 XY= -91.9304 XZ= -82.8037 YZ= -4.9827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0821 YY= 12.5465 ZZ= -20.6286 XY= -91.9304 XZ= -82.8037 YZ= -4.9827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.6650 YYY= -5046.9898 ZZZ= -3825.5957 XYY= -959.4251 XXY= -1658.6176 XXZ= -1186.5459 XZZ= -928.0415 YZZ= -1526.5723 YYZ= -1180.2198 XYZ= -520.8453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3985.4160 YYYY= -92569.2312 ZZZZ= -57912.3539 XXXY= -2096.9597 XXXZ= -2640.4356 YYYX= -11262.2387 YYYZ= -26738.2749 ZZZX= -11629.6054 ZZZY= -23460.5343 XXYY= -15946.0218 XXZZ= -10607.2928 YYZZ= -21379.7448 XXYZ= -8280.0697 YYXZ= -4635.8308 ZZXY= -5053.4602 N-N= 3.126899915521D+03 E-N=-1.045385740622D+04 KE= 1.782429405165D+03 ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jan 9 00:26:46 2024. Job cpu time: 2 days 4 hours 42 minutes 56.6 seconds. Elapsed time: 0 days 13 hours 12 minutes 29.7 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 29 Scr= 1